# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-I
_database_code_depnum_ccdc_archive 'CCDC 1045981'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_date             2015-01-21T22:00:48-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        '[bis(pyridine)iodine]perchlorate'
_chemical_formula_moiety         'C10 H10 I N2, Cl O4'
_chemical_formula_sum            'C10 H10 Cl I N2 O4'
_chemical_formula_weight         384.55

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.2849(4)
_cell_length_b                   16.0628(3)
_cell_length_c                   14.7939(4)
_cell_angle_alpha                90
_cell_angle_beta                 113.273(3)
_cell_angle_gamma                90
_cell_volume                     2681.74(14)
_cell_formula_units_Z            8
_cell_measurement_temperature    170.0(1)
_cell_measurement_reflns_used    4378
_cell_measurement_theta_min      2.214
_cell_measurement_theta_max      28.973

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.18
_exptl_crystal_density_diffrn    1.905
_exptl_crystal_F_000             1488

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.73364
_exptl_absorpt_correction_T_max  1.00000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      170.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_number            8696
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.963
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_number_total             4960
_reflns_number_gt                3865
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro, Agilent Technologies, 2013'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies, 2013'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies, 2013'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al. 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2112)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+1.5970P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         4960
_refine_ls_number_parameters     328
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0872
_refine_ls_wR_factor_gt          0.0790
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.551
_refine_diff_density_min         -0.715
_refine_diff_density_rms         0.082

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
I1A I -0.00285(2) 0.25548(2) 0.50666(2) 0.03333(9) Uani 1 d . .
N1A N 0.0702(2) 0.36244(15) 0.44900(17) 0.0344(6) Uani 1 d . .
N2A N -0.0774(2) 0.15211(15) 0.56837(17) 0.0349(6) Uani 1 d . .
C1A C 0.0724(3) 0.3600(2) 0.3595(2) 0.0426(8) Uani 1 d . .
H1A H 0.0453 0.3117 0.3198 0.051 Uiso 1 calc . .
C2A C 0.1138(3) 0.4272(3) 0.3246(3) 0.0552(10) Uani 1 d . .
H2A H 0.1157 0.425 0.2611 0.066 Uiso 1 calc . .
C3A C 0.1522(3) 0.4972(2) 0.3813(3) 0.0574(12) Uani 1 d . .
H3A H 0.1794 0.544 0.357 0.069 Uiso 1 calc . .
C4A C 0.1508(3) 0.4987(2) 0.4747(3) 0.0534(10) Uani 1 d . .
H4A H 0.1782 0.5461 0.516 0.064 Uiso 1 calc . .
C5A C 0.1091(3) 0.4304(2) 0.5055(2) 0.0414(7) Uani 1 d . .
H5A H 0.1075 0.4308 0.5692 0.05 Uiso 1 calc . .
C6A C -0.0926(3) 0.16491(19) 0.6519(2) 0.0389(7) Uani 1 d . .
H6A H -0.0726 0.2175 0.6835 0.047 Uiso 1 calc . .
C7A C -0.1366(3) 0.1033(2) 0.6931(2) 0.0467(8) Uani 1 d . .
H7A H -0.1469 0.1133 0.7525 0.056 Uiso 1 calc . .
C8A C -0.1652(3) 0.0277(2) 0.6472(3) 0.0460(8) Uani 1 d . .
H8A H -0.1953 -0.0156 0.6746 0.055 Uiso 1 calc . .
C9A C -0.1500(3) 0.0151(2) 0.5610(3) 0.0486(10) Uani 1 d . .
H9A H -0.1698 -0.0369 0.5278 0.058 Uiso 1 calc . .
C10A C -0.1055(3) 0.07880(19) 0.5234(2) 0.0416(8) Uani 1 d . .
H10A H -0.0947 0.0702 0.4639 0.05 Uiso 1 calc . .
I1B I 0.5 0.5 0.5 0.03437(10) Uani 1 d . .
N1B N 0.4278(2) 0.40425(14) 0.57375(17) 0.0328(6) Uani 1 d . .
C1B C 0.4267(3) 0.42016(19) 0.6623(2) 0.0398(7) Uani 1 d . .
H1B H 0.454 0.4726 0.6923 0.048 Uiso 1 calc . .
C2B C 0.3872(3) 0.3624(2) 0.7105(2) 0.0427(8) Uani 1 d . .
H2B H 0.3873 0.3747 0.7734 0.051 Uiso 1 calc . .
C3B C 0.3474(3) 0.28656(19) 0.6671(2) 0.0408(8) Uani 1 d . .
H3B H 0.321 0.2454 0.6999 0.049 Uiso 1 calc . .
C4B C 0.3466(3) 0.2713(2) 0.5757(3) 0.0404(8) Uani 1 d . .
H4B H 0.3177 0.2197 0.5437 0.048 Uiso 1 calc . .
C5B C 0.3876(3) 0.33088(18) 0.5307(2) 0.0360(7) Uani 1 d . .
H5B H 0.3876 0.3198 0.4676 0.043 Uiso 1 calc . .
I1C I 0.5 0 0.5 0.03134(10) Uani 1 d . .
N1C N 0.5681(2) 0.11401(15) 0.44988(17) 0.0335(6) Uani 1 d . .
C1C C 0.5844(3) 0.1133(2) 0.3658(2) 0.0415(8) Uani 1 d . .
H1C H 0.5668 0.0644 0.3265 0.05 Uiso 1 calc . .
C2C C 0.6266(3) 0.1827(2) 0.3356(3) 0.0524(9) Uani 1 d . .
H2C H 0.6389 0.1815 0.2761 0.063 Uiso 1 calc . .
C3C C 0.6509(3) 0.2539(2) 0.3920(3) 0.0565(12) Uani 1 d . .
H3C H 0.6785 0.3026 0.3712 0.068 Uiso 1 calc . .
C4C C 0.6346(3) 0.2535(2) 0.4794(3) 0.0519(10) Uani 1 d . .
H4C H 0.6522 0.3014 0.5202 0.062 Uiso 1 calc . .
C5C C 0.5927(3) 0.18259(19) 0.5058(2) 0.0420(8) Uani 1 d . .
H5C H 0.5806 0.1821 0.5654 0.05 Uiso 1 calc . .
Cl1A Cl 0.23676(7) 0.19606(5) 0.28107(5) 0.03861(19) Uani 1 d . .
O1A O 0.2014(2) 0.17411(14) 0.35977(17) 0.0618(7) Uani 1 d . .
O2A O 0.2430(3) 0.1240(2) 0.2295(3) 0.1126(14) Uani 1 d . .
O3A O 0.3479(3) 0.23674(19) 0.3198(2) 0.0715(9) Uani 1 d . .
O4A O 0.1523(3) 0.25098(19) 0.2165(2) 0.0811(11) Uani 1 d . .
Cl1B Cl 0.26306(7) 0.05775(5) 0.72515(5) 0.03847(19) Uani 1 d . .
O1B O 0.3102(2) 0.08372(14) 0.65472(16) 0.0569(7) Uani 1 d . .
O2B O 0.1427(2) 0.0341(2) 0.6768(2) 0.0699(8) Uani 1 d . .
O3B O 0.2776(3) 0.1226(2) 0.7928(2) 0.0978(11) Uani 1 d . .
O4B O 0.3283(3) -0.01304(18) 0.7766(2) 0.0734(9) Uani 1 d . .


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1A N2A 2.256(2) . ?
I1A N1A 2.256(2) . ?
N1A C1A 1.335(4) . ?
N1A C5A 1.343(4) . ?
N2A C10A 1.330(4) . ?
N2A C6A 1.336(4) . ?
C1A C2A 1.377(5) . ?
C1A H1A 0.95 . ?
C2A C3A 1.370(5) . ?
C2A H2A 0.95 . ?
C3A C4A 1.390(6) . ?
C3A H3A 0.95 . ?
C4A C5A 1.364(4) . ?
C4A H4A 0.95 . ?
C5A H5A 0.95 . ?
C6A C7A 1.381(4) . ?
C6A H6A 0.95 . ?
C7A C8A 1.367(5) . ?
C7A H7A 0.95 . ?
C8A C9A 1.376(5) . ?
C8A H8A 0.95 . ?
C9A C10A 1.377(5) . ?
C9A H9A 0.95 . ?
C10A H10A 0.95 . ?
I1B N1B 2.260(2) . ?
I1B N1B 2.260(2) 3_666 ?
N1B C5B 1.338(4) . ?
N1B C1B 1.339(4) . ?
C1B C2B 1.371(4) . ?
C1B H1B 0.95 . ?
C2B C3B 1.374(4) . ?
C2B H2B 0.95 . ?
C3B C4B 1.370(4) . ?
C3B H3B 0.95 . ?
C4B C5B 1.371(4) . ?
C4B H4B 0.95 . ?
C5B H5B 0.95 . ?
I1C N1C 2.257(2) . ?
I1C N1C 2.257(2) 3_656 ?
N1C C1C 1.336(4) . ?
N1C C5C 1.338(4) . ?
C1C C2C 1.376(4) . ?
C1C H1C 0.95 . ?
C2C C3C 1.377(5) . ?
C2C H2C 0.95 . ?
C3C C4C 1.384(6) . ?
C3C H3C 0.95 . ?
C4C C5C 1.369(4) . ?
C4C H4C 0.95 . ?
C5C H5C 0.95 . ?
Cl1A O2A 1.405(3) . ?
Cl1A O4A 1.409(3) . ?
Cl1A O3A 1.415(3) . ?
Cl1A O1A 1.438(2) . ?
Cl1B O3B 1.406(3) . ?
Cl1B O2B 1.416(3) . ?
Cl1B O4B 1.426(3) . ?
Cl1B O1B 1.439(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2A I1A N1A 177.72(9) . . ?
C1A N1A C5A 120.0(3) . . ?
C1A N1A I1A 121.3(2) . . ?
C5A N1A I1A 118.7(2) . . ?
C10A N2A C6A 119.7(3) . . ?
C10A N2A I1A 121.1(2) . . ?
C6A N2A I1A 119.2(2) . . ?
N1A C1A C2A 120.2(3) . . ?
N1A C1A H1A 119.9 . . ?
C2A C1A H1A 119.9 . . ?
C3A C2A C1A 120.2(3) . . ?
C3A C2A H2A 119.9 . . ?
C1A C2A H2A 119.9 . . ?
C2A C3A C4A 119.1(3) . . ?
C2A C3A H3A 120.4 . . ?
C4A C3A H3A 120.4 . . ?
C5A C4A C3A 118.1(3) . . ?
C5A C4A H4A 120.9 . . ?
C3A C4A H4A 120.9 . . ?
N1A C5A C4A 122.3(3) . . ?
N1A C5A H5A 118.9 . . ?
C4A C5A H5A 118.9 . . ?
N2A C6A C7A 121.4(3) . . ?
N2A C6A H6A 119.3 . . ?
C7A C6A H6A 119.3 . . ?
C8A C7A C6A 119.1(3) . . ?
C8A C7A H7A 120.5 . . ?
C6A C7A H7A 120.5 . . ?
C7A C8A C9A 119.2(3) . . ?
C7A C8A H8A 120.4 . . ?
C9A C8A H8A 120.4 . . ?
C10A C9A C8A 119.1(3) . . ?
C10A C9A H9A 120.4 . . ?
C8A C9A H9A 120.4 . . ?
N2A C10A C9A 121.5(3) . . ?
N2A C10A H10A 119.3 . . ?
C9A C10A H10A 119.3 . . ?
N1B I1B N1B 180 . 3_666 ?
C5B N1B C1B 119.3(3) . . ?
C5B N1B I1B 120.72(19) . . ?
C1B N1B I1B 120.0(2) . . ?
N1B C1B C2B 121.5(3) . . ?
N1B C1B H1B 119.3 . . ?
C2B C1B H1B 119.3 . . ?
C1B C2B C3B 119.4(3) . . ?
C1B C2B H2B 120.3 . . ?
C3B C2B H2B 120.3 . . ?
C2B C3B C4B 118.9(3) . . ?
C2B C3B H3B 120.6 . . ?
C4B C3B H3B 120.6 . . ?
C5B C4B C3B 119.6(3) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
N1B C5B C4B 121.4(3) . . ?
N1B C5B H5B 119.3 . . ?
C4B C5B H5B 119.3 . . ?
N1C I1C N1C 180 . 3_656 ?
C1C N1C C5C 120.1(3) . . ?
C1C N1C I1C 120.7(2) . . ?
C5C N1C I1C 119.2(2) . . ?
N1C C1C C2C 120.7(3) . . ?
N1C C1C H1C 119.7 . . ?
C2C C1C H1C 119.7 . . ?
C3C C2C C1C 119.7(3) . . ?
C3C C2C H2C 120.2 . . ?
C1C C2C H2C 120.2 . . ?
C2C C3C C4C 119.0(3) . . ?
C2C C3C H3C 120.5 . . ?
C4C C3C H3C 120.5 . . ?
C5C C4C C3C 118.7(3) . . ?
C5C C4C H4C 120.6 . . ?
C3C C4C H4C 120.6 . . ?
N1C C5C C4C 121.8(3) . . ?
N1C C5C H5C 119.1 . . ?
C4C C5C H5C 119.1 . . ?
O2A Cl1A O4A 109.4(2) . . ?
O2A Cl1A O3A 110.4(2) . . ?
O4A Cl1A O3A 108.7(2) . . ?
O2A Cl1A O1A 109.65(17) . . ?
O4A Cl1A O1A 108.96(17) . . ?
O3A Cl1A O1A 109.72(17) . . ?
O3B Cl1B O2B 111.82(19) . . ?
O3B Cl1B O4B 108.9(2) . . ?
O2B Cl1B O4B 108.07(17) . . ?
O3B Cl1B O1B 109.05(16) . . ?
O2B Cl1B O1B 110.52(16) . . ?
O4B Cl1B O1B 108.38(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5A N1A C1A C2A -0.4(4) . . . . ?
I1A N1A C1A C2A 177.8(2) . . . . ?
N1A C1A C2A C3A -0.4(5) . . . . ?
C1A C2A C3A C4A 1.2(6) . . . . ?
C2A C3A C4A C5A -1.0(6) . . . . ?
C1A N1A C5A C4A 0.5(5) . . . . ?
I1A N1A C5A C4A -177.8(3) . . . . ?
C3A C4A C5A N1A 0.2(5) . . . . ?
C10A N2A C6A C7A 0.3(5) . . . . ?
I1A N2A C6A C7A -179.3(2) . . . . ?
N2A C6A C7A C8A 0.0(5) . . . . ?
C6A C7A C8A C9A -0.3(5) . . . . ?
C7A C8A C9A C10A 0.4(5) . . . . ?
C6A N2A C10A C9A -0.2(5) . . . . ?
I1A N2A C10A C9A 179.4(2) . . . . ?
C8A C9A C10A N2A -0.2(5) . . . . ?
C5B N1B C1B C2B 1.1(4) . . . . ?
I1B N1B C1B C2B -177.8(2) . . . . ?
N1B C1B C2B C3B -0.2(5) . . . . ?
C1B C2B C3B C4B -1.1(5) . . . . ?
C2B C3B C4B C5B 1.4(5) . . . . ?
C1B N1B C5B C4B -0.7(4) . . . . ?
I1B N1B C5B C4B 178.2(2) . . . . ?
C3B C4B C5B N1B -0.6(5) . . . . ?
C5C N1C C1C C2C 0.1(4) . . . . ?
I1C N1C C1C C2C -179.6(2) . . . . ?
N1C C1C C2C C3C -0.8(5) . . . . ?
C1C C2C C3C C4C 1.3(6) . . . . ?
C2C C3C C4C C5C -1.2(6) . . . . ?
C1C N1C C5C C4C 0.1(5) . . . . ?
I1C N1C C5C C4C 179.7(3) . . . . ?
C3C C4C C5C N1C 0.5(5) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF


_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-I
_database_code_depnum_ccdc_archive 'CCDC 1045982'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_date             2015-01-22T20:38:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        '[bis(pyridine)iodine]hexafluorophosphate'
_chemical_formula_moiety         'C10 H10 I N2, F6 P'
_chemical_formula_sum            'C10 H10 F6 I N2 P'
_chemical_formula_weight         430.07

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_Int_Tables_number      12

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   13.6827(6)
_cell_length_b                   6.7491(3)
_cell_length_c                   8.4045(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.045(4)
_cell_angle_gamma                90
_cell_volume                     745.89(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    170.0(1)
_cell_measurement_reflns_used    1170
_cell_measurement_theta_min      2.511
_cell_measurement_theta_max      28.719

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_F_000             412

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.309
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.81979
_exptl_absorpt_correction_T_max  1.00000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      170.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0136
_diffrn_reflns_number            1310
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.522
_diffrn_reflns_theta_max         25.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_number_total             754
_reflns_number_gt                754
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro, Agilent Technologies, 2013'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies, 2013'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies, 2013'
_computing_structure_solution    'SIR-2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0265P)²+0.3938P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         754
_refine_ls_number_parameters     60
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0172
_refine_ls_R_factor_gt           0.0172
_refine_ls_wR_factor_ref         0.0427
_refine_ls_wR_factor_gt          0.0427
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.020
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.076

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0 0.5 0.5 0.02988(11) Uani 1 d . .
N1 N 0.14688(17) 0.5 0.4247(3) 0.0292(5) Uani 1 d . .
C1 C 0.2362(2) 0.5 0.5425(4) 0.0312(6) Uani 1 d . .
H1 H 0.2364 0.5 0.6556 0.037 Uiso 1 calc . .
C2 C 0.3272(2) 0.5 0.5031(4) 0.0379(7) Uani 1 d . .
H2 H 0.3897 0.5 0.5879 0.045 Uiso 1 calc . .
C3 C 0.3265(3) 0.5 0.3388(5) 0.0449(8) Uani 1 d . .
H3 H 0.3886 0.5 0.3091 0.054 Uiso 1 calc . .
C4 C 0.2345(3) 0.5 0.2173(4) 0.0451(8) Uani 1 d . .
H4 H 0.2327 0.5 0.1035 0.054 Uiso 1 calc . .
C5 C 0.1451(2) 0.5 0.2641(4) 0.0368(7) Uani 1 d . .
H5 H 0.0816 0.5 0.1815 0.044 Uiso 1 calc . .
P1 P 0.5 0.5 1 0.0320(2) Uani 1 d . .
F1 F 0.48437(15) 0.6653(3) 1.1252(2) 0.0759(5) Uani 1 d . .
F2 F 0.61902(16) 0.5 1.0832(3) 0.0792(8) Uani 1 d . .


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 N1 2.268(2) 5_566 ?
I1 N1 2.268(2) . ?
N1 C1 1.343(4) . ?
N1 C5 1.344(4) . ?
C1 C2 1.374(4) . ?
C1 H1 0.95 . ?
C2 C3 1.378(5) . ?
C2 H2 0.95 . ?
C3 C4 1.385(5) . ?
C3 H3 0.95 . ?
C4 C5 1.384(5) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
P1 F2 1.585(2) . ?
P1 F2 1.585(2) 5_667 ?
P1 F1 1.5885(15) . ?
P1 F1 1.5885(15) 5_667 ?
P1 F1 1.5885(15) 2_657 ?
P1 F1 1.5885(15) 6_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 I1 N1 180 5_566 . ?
C1 N1 C5 120.0(3) . . ?
C1 N1 I1 119.37(19) . . ?
C5 N1 I1 120.60(19) . . ?
N1 C1 C2 121.5(3) . . ?
N1 C1 H1 119.2 . . ?
C2 C1 H1 119.2 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C3 C4 C5 119.0(3) . . ?
C3 C4 H4 120.5 . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 120.9(3) . . ?
N1 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
F2 P1 F2 180 . 5_667 ?
F2 P1 F1 91.01(10) . . ?
F2 P1 F1 88.99(10) 5_667 . ?
F2 P1 F1 88.99(10) . 5_667 ?
F2 P1 F1 91.01(10) 5_667 5_667 ?
F1 P1 F1 180 . 5_667 ?
F2 P1 F1 88.99(10) . 2_657 ?
F2 P1 F1 91.01(10) 5_667 2_657 ?
F1 P1 F1 90.74(14) . 2_657 ?
F1 P1 F1 89.26(14) 5_667 2_657 ?
F2 P1 F1 91.01(10) . 6_565 ?
F2 P1 F1 88.99(10) 5_667 6_565 ?
F1 P1 F1 89.26(14) . 6_565 ?
F1 P1 F1 90.74(14) 5_667 6_565 ?
F1 P1 F1 180 2_657 6_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.0000(10) . . . . ?
I1 N1 C1 C2 180.0000(10) . . . . ?
N1 C1 C2 C3 0.0000(10) . . . . ?
C1 C2 C3 C4 0.0000(10) . . . . ?
C2 C3 C4 C5 0.0000(10) . . . . ?
C1 N1 C5 C4 0.0000(10) . . . . ?
I1 N1 C5 C4 180 . . . . ?
C3 C4 C5 N1 0 . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-I
_database_code_depnum_ccdc_archive 'CCDC 1045983'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C10 H10 I N2 +, F6 Sb -'
_chemical_formula_sum            'C10 H10 F6 I N2 Sb'
_chemical_formula_weight         520.85

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   6.9674(4)
_cell_length_b                   7.1797(3)
_cell_length_c                   7.7358(4)
_cell_angle_alpha                91.775(4)
_cell_angle_beta                 101.402(5)
_cell_angle_gamma                96.682(4)
_cell_volume                     376.18(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    173.0(1)
_cell_measurement_reflns_used    1510
_cell_measurement_theta_min      4.0240
_cell_measurement_theta_max      29.0330

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.299
_exptl_crystal_F_000             242
_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.262
_exptl_crystal_size_min          0.094
_exptl_absorpt_coefficient_mu    3.939
_shelx_estimated_absorpt_T_min   0.389
_shelx_estimated_absorpt_T_max   0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.77955
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            2255
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.818
_diffrn_reflns_theta_max         25.244
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             1357
_reflns_number_gt                1123
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0292P)²+0.0419P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1357
_refine_ls_number_parameters     94
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0268
_refine_ls_R_factor_gt           0.0218
_refine_ls_wR_factor_ref         0.0638
_refine_ls_wR_factor_gt          0.0562
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2A C 0.2975(5) 0.4017(5) 0.1027(5) 0.0327(8) Uani 1 1 d . . . . .
H2A H 0.3118 0.2785 0.1404 0.039 Uiso 1 1 calc R U . . .
C3A C 0.2206(5) 0.4256(6) -0.0714(4) 0.0374(9) Uani 1 1 d . . . . .
H3A H 0.1836 0.3205 -0.1539 0.045 Uiso 1 1 calc R U . . .
C4A C 0.1979(6) 0.6032(6) -0.1245(5) 0.0409(9) Uani 1 1 d . . . . .
H4A H 0.1449 0.6224 -0.2446 0.049 Uiso 1 1 calc R U . . .
C5A C 0.2522(5) 0.7536(5) -0.0032(4) 0.0415(13) Uani 1 1 d . . . . .
H5A H 0.2356 0.8775 -0.0378 0.050 Uiso 1 1 calc R U . . .
C6A C 0.3313(5) 0.7214(5) 0.1696(5) 0.0351(8) Uani 1 1 d . . . . .
H6A H 0.3712 0.8248 0.2537 0.042 Uiso 1 1 calc R U . . .
N1A N 0.3531(4) 0.5484(4) 0.2213(3) 0.0284(6) Uani 1 1 d . . . . .
I1A I 0.5000 0.5000 0.5000 0.02659(13) Uani 1 2 d S . P . .
F1B F 0.2492(3) 0.0326(3) 0.6488(3) 0.0521(6) Uani 1 1 d . . . . .
F2B F -0.0243(3) 0.2541(3) 0.5394(3) 0.0448(6) Uani 1 1 d . . . . .
F3B F 0.1111(4) 0.0583(3) 0.3037(3) 0.0528(6) Uani 1 1 d . . . . .
Sb1B Sb 0.0000 0.0000 0.5000 0.02537(13) Uani 1 2 d S . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2A N1A 1.343(4) . ?
C2A C3A 1.372(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.368(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.376(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.379(5) . ?
C5A H5A 0.9500 . ?
C6A N1A 1.333(5) . ?
C6A H6A 0.9500 . ?
N1A I1A 2.252(3) . ?
I1A N1A 2.252(3) 2_666 ?
F1B Sb1B 1.869(2) . ?
F2B Sb1B 1.8730(18) . ?
F3B Sb1B 1.873(2) . ?
Sb1B F1B 1.869(2) 2_556 ?
Sb1B F3B 1.873(2) 2_556 ?
Sb1B F2B 1.8731(18) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A C2A C3A 121.6(3) . . ?
N1A C2A H2A 119.2 . . ?
C3A C2A H2A 119.2 . . ?
C4A C3A C2A 119.0(3) . . ?
C4A C3A H3A 120.5 . . ?
C2A C3A H3A 120.5 . . ?
C3A C4A C5A 119.7(3) . . ?
C3A C4A H4A 120.1 . . ?
C5A C4A H4A 120.1 . . ?
C4A C5A C6A 118.8(3) . . ?
C4A C5A H5A 120.6 . . ?
C6A C5A H5A 120.6 . . ?
N1A C6A C5A 121.5(3) . . ?
N1A C6A H6A 119.3 . . ?
C5A C6A H6A 119.3 . . ?
C6A N1A C2A 119.5(3) . . ?
C6A N1A I1A 121.0(2) . . ?
C2A N1A I1A 119.4(2) . . ?
N1A I1A N1A 180.0 . 2_666 ?
F1B Sb1B F1B 180.0 . 2_556 ?
F1B Sb1B F3B 88.84(11) . 2_556 ?
F1B Sb1B F3B 91.16(11) 2_556 2_556 ?
F1B Sb1B F3B 91.16(12) . . ?
F1B Sb1B F3B 88.84(11) 2_556 . ?
F3B Sb1B F3B 180.0 2_556 . ?
F1B Sb1B F2B 90.20(9) . . ?
F1B Sb1B F2B 89.80(9) 2_556 . ?
F3B Sb1B F2B 89.96(10) 2_556 . ?
F3B Sb1B F2B 90.04(10) . . ?
F1B Sb1B F2B 89.80(9) . 2_556 ?
F1B Sb1B F2B 90.20(9) 2_556 2_556 ?
F3B Sb1B F2B 90.04(10) 2_556 2_556 ?
F3B Sb1B F2B 89.96(10) . 2_556 ?
F2B Sb1B F2B 180.0 . 2_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C2A C3A C4A -0.8(5) . . . . ?
C2A C3A C4A C5A 0.0(5) . . . . ?
C3A C4A C5A C6A 0.9(5) . . . . ?
C4A C5A C6A N1A -1.0(5) . . . . ?
C5A C6A N1A C2A 0.2(5) . . . . ?
C5A C6A N1A I1A 176.1(3) . . . . ?
C3A C2A N1A C6A 0.7(5) . . . . ?
C3A C2A N1A I1A -175.2(3) . . . . ?

_refine_diff_density_max         0.913
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.100

_shelxl_version_number           2013-4




_chemical_name_systematic        '[bis(pyridine)iodine]hexafluoroantimonate'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5-i
_database_code_depnum_ccdc_archive 'CCDC 1045984'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_audit_creation_date             2015-02-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        '[bis(pyridine)iodine]triflate'
_chemical_formula_moiety         'C10 H10 I N2, C F3 O3 S'
_chemical_formula_sum            'C11 H10 F3 I N2 O3 S'
_chemical_formula_weight         434.17
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0091(4)
_cell_length_b                   10.6722(6)
_cell_length_c                   10.7542(8)
_cell_angle_alpha                93.455(5)
_cell_angle_beta                 105.677(6)
_cell_angle_gamma                104.138(5)
_cell_volume                     744.17(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3411
_cell_measurement_temperature    123.0
_cell_measurement_theta_max      75.2610
_cell_measurement_theta_min      4.2980
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    18.656
_exptl_absorpt_correction_T_max  0.453
_exptl_absorpt_correction_T_min  0.180
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.938
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             420
_exptl_crystal_size_max          0.1843
_exptl_crystal_size_mid          0.0909
_exptl_crystal_size_min          0.061
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2628
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.750
_diffrn_reflns_theta_max         66.724
_diffrn_reflns_theta_min         4.310
_diffrn_ambient_temperature      123.0
_diffrn_detector_area_resol_mean 5.1977
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2485
_reflns_number_total             2628
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS (Sheldrick,, 2008)'
_refine_diff_density_max         1.578
_refine_diff_density_min         -0.995
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2628
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      1.144
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0871P)²+4.1110P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1616
_refine_ls_wR_factor_ref         0.1635
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.78040(8) 0.49437(5) 0.60211(5) 0.0207(2) Uani 1 1 d . . . . .
S1 S 0.4280(4) 0.2145(2) 0.7929(2) 0.0239(5) Uani 1 1 d . . . . .
F1 F 0.0263(11) 0.1737(9) 0.6952(7) 0.056(2) Uani 1 1 d . . . . .
F2 F 0.1509(11) 0.0280(6) 0.6238(7) 0.0514(19) Uani 1 1 d . . . . .
F3 F 0.1945(12) 0.2147(7) 0.5567(6) 0.0497(18) Uani 1 1 d . . . . .
O1 O 0.4402(12) 0.3497(7) 0.8279(7) 0.0348(17) Uani 1 1 d . . . . .
O2 O 0.5793(11) 0.1926(7) 0.7330(7) 0.0312(15) Uani 1 1 d . . . . .
O3 O 0.3913(12) 0.1315(7) 0.8892(7) 0.0339(17) Uani 1 1 d . . . . .
N1 N 0.6547(12) 0.3500(8) 0.4194(8) 0.0238(16) Uani 1 1 d . . . . .
N2 N 0.8957(11) 0.6397(7) 0.7857(7) 0.0207(15) Uani 1 1 d . . . . .
C1 C 0.5931(16) 0.2212(9) 0.4280(10) 0.027(2) Uani 1 1 d . . . . .
H1 H 0.6077 0.1934 0.5115 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5102(15) 0.1302(10) 0.3190(10) 0.029(2) Uani 1 1 d . . . . .
H2 H 0.4678 0.0402 0.3271 0.035 Uiso 1 1 calc R . . . .
C3 C 0.4886(15) 0.1696(10) 0.1980(10) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.4314 0.1074 0.1216 0.034 Uiso 1 1 calc R . . . .
C4 C 0.5522(15) 0.3032(11) 0.1886(10) 0.030(2) Uani 1 1 d . . . . .
H4 H 0.5382 0.3329 0.1059 0.036 Uiso 1 1 calc R . . . .
C5 C 0.6358(14) 0.3907(10) 0.3023(9) 0.0240(19) Uani 1 1 d . . . . .
H5 H 0.6806 0.4813 0.2973 0.029 Uiso 1 1 calc R . . . .
C6 C 0.8698(14) 0.6001(9) 0.8981(9) 0.0244(19) Uani 1 1 d . . . . .
H6 H 0.8001 0.5118 0.8981 0.029 Uiso 1 1 calc R . . . .
C7 C 0.9414(16) 0.6840(9) 1.0124(9) 0.027(2) Uani 1 1 d . . . . .
H7 H 0.9203 0.6546 1.0906 0.032 Uiso 1 1 calc R . . . .
C8 C 1.0456(16) 0.8130(10) 1.0120(10) 0.031(2) Uani 1 1 d . . . . .
H8 H 1.0993 0.8724 1.0904 0.038 Uiso 1 1 calc R . . . .
C9 C 1.0698(16) 0.8531(10) 0.8977(11) 0.030(2) Uani 1 1 d . . . . .
H9 H 1.1369 0.9414 0.8956 0.036 Uiso 1 1 calc R . . . .
C10 C 0.9967(14) 0.7653(9) 0.7859(10) 0.0250(19) Uani 1 1 d . . . . .
H10 H 1.0174 0.7932 0.7071 0.030 Uiso 1 1 calc R . . . .
C11 C 0.1860(16) 0.1563(10) 0.6605(10) 0.030(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 N1 2.246(8) . ?
I1 N2 2.261(7) . ?
S1 O1 1.445(7) . ?
S1 O2 1.437(8) . ?
S1 O3 1.438(7) . ?
S1 C11 1.834(10) . ?
F1 C11 1.322(13) . ?
F2 C11 1.345(12) . ?
F3 C11 1.318(12) . ?
N1 C1 1.353(13) . ?
N1 C5 1.340(12) . ?
N2 C6 1.348(12) . ?
N2 C10 1.354(12) . ?
C1 C2 1.369(14) . ?
C2 C3 1.373(15) . ?
C3 C4 1.405(15) . ?
C4 C5 1.386(14) . ?
C6 C7 1.371(13) . ?
C7 C8 1.393(15) . ?
C8 C9 1.365(16) . ?
C9 C10 1.372(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 I1 N2 178.0(3) . . ?
O1 S1 C11 103.6(5) . . ?
O2 S1 O1 115.4(4) . . ?
O2 S1 O3 115.2(5) . . ?
O2 S1 C11 103.2(5) . . ?
O3 S1 O1 114.7(5) . . ?
O3 S1 C11 102.2(5) . . ?
C1 N1 I1 119.5(6) . . ?
C5 N1 I1 120.5(6) . . ?
C5 N1 C1 120.0(8) . . ?
C6 N2 I1 119.6(6) . . ?
C6 N2 C10 119.2(8) . . ?
C10 N2 I1 121.2(6) . . ?
N1 C1 C2 121.4(9) . . ?
C1 C2 C3 119.7(9) . . ?
C2 C3 C4 119.1(9) . . ?
C5 C4 C3 118.6(10) . . ?
N1 C5 C4 121.2(9) . . ?
N2 C6 C7 121.7(9) . . ?
C6 C7 C8 118.9(9) . . ?
C9 C8 C7 119.3(10) . . ?
C8 C9 C10 119.8(9) . . ?
N2 C10 C9 121.2(9) . . ?
F1 C11 S1 112.5(7) . . ?
F1 C11 F2 107.9(9) . . ?
F2 C11 S1 109.4(7) . . ?
F3 C11 S1 111.6(7) . . ?
F3 C11 F1 108.2(9) . . ?
F3 C11 F2 106.9(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
I1 N1 C1 C2 178.1(7) . . . . ?
I1 N1 C5 C4 -177.8(7) . . . . ?
I1 N2 C6 C7 178.5(7) . . . . ?
I1 N2 C10 C9 -178.9(7) . . . . ?
O1 S1 C11 F1 -56.6(9) . . . . ?
O1 S1 C11 F2 -176.5(7) . . . . ?
O1 S1 C11 F3 65.4(8) . . . . ?
O2 S1 C11 F1 -177.3(8) . . . . ?
O2 S1 C11 F2 62.8(8) . . . . ?
O2 S1 C11 F3 -55.3(8) . . . . ?
O3 S1 C11 F1 62.9(9) . . . . ?
O3 S1 C11 F2 -57.0(8) . . . . ?
O3 S1 C11 F3 -175.2(8) . . . . ?
N1 C1 C2 C3 0.0(15) . . . . ?
N2 C6 C7 C8 -0.8(15) . . . . ?
C1 N1 C5 C4 0.5(14) . . . . ?
C1 C2 C3 C4 -0.1(15) . . . . ?
C2 C3 C4 C5 0.3(14) . . . . ?
C3 C4 C5 N1 -0.6(14) . . . . ?
C5 N1 C1 C2 -0.2(15) . . . . ?
C6 N2 C10 C9 -1.1(14) . . . . ?
C6 C7 C8 C9 1.4(15) . . . . ?
C7 C8 C9 C10 -1.9(16) . . . . ?
C8 C9 C10 N2 1.8(15) . . . . ?
C10 N2 C6 C7 0.6(14) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6-I
_database_code_depnum_ccdc_archive 'CCDC 1045985'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C10 H10 I N2 +, C7 H7 O3 S -'
_chemical_formula_sum            'C17 H17 I N2 O3 S'
_chemical_formula_weight         456.28

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.0892(4)
_cell_length_b                   21.1577(13)
_cell_length_c                   10.0924(5)
_cell_angle_alpha                90
_cell_angle_beta                 115.781(6)
_cell_angle_gamma                90
_cell_volume                     1747.65(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    123.0(1)
_cell_measurement_reflns_used    3434
_cell_measurement_theta_min      3.8040
_cell_measurement_theta_max      28.9110

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.131
_exptl_crystal_size_min          0.056
_exptl_absorpt_coefficient_mu    1.969
_shelx_estimated_absorpt_T_min   0.597
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.78104
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      123.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            6586
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.668
_diffrn_reflns_theta_max         25.244
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3142
_reflns_number_gt                2796
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3142
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0588
_refine_ls_wR_factor_gt          0.0565
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2A C 0.7946(3) 0.48678(16) 0.9056(4) 0.0223(7) Uani 1 1 d . . . . .
H2A H 0.7537 0.5288 0.8926 0.027 Uiso 1 1 calc R U . . .
C3A C 0.8221(3) 0.45495(17) 1.0322(4) 0.0245(8) Uani 1 1 d . . . . .
H3A H 0.8002 0.4747 1.1063 0.029 Uiso 1 1 calc R U . . .
C4A C 0.8819(3) 0.39372(16) 1.0519(4) 0.0261(8) Uani 1 1 d . . . . .
H4A H 0.9030 0.3712 1.1397 0.031 Uiso 1 1 calc R U . . .
C5A C 0.9105(4) 0.36590(16) 0.9405(4) 0.0249(8) Uani 1 1 d . . . . .
H5A H 0.9509 0.3239 0.9506 0.030 Uiso 1 1 calc R U . . .
C6A C 0.8795(3) 0.40004(15) 0.8163(4) 0.0227(7) Uani 1 1 d . . . . .
H6A H 0.8975 0.3809 0.7394 0.027 Uiso 1 1 calc R U . . .
C8A C 0.6447(3) 0.54440(15) 0.2605(4) 0.0211(7) Uani 1 1 d . . . . .
H8A H 0.5865 0.5067 0.2576 0.025 Uiso 1 1 calc R U . . .
C9A C 0.6070(3) 0.57796(15) 0.1324(4) 0.0220(7) Uani 1 1 d . . . . .
H9A H 0.5245 0.5630 0.0417 0.026 Uiso 1 1 calc R U . . .
C10A C 0.6892(3) 0.63311(15) 0.1364(4) 0.0205(7) Uani 1 1 d . . . . .
H10A H 0.6627 0.6570 0.0493 0.025 Uiso 1 1 calc R U . . .
C11A C 0.8112(3) 0.65318(15) 0.2696(4) 0.0208(7) Uani 1 1 d . . . . .
H11A H 0.8697 0.6911 0.2752 0.025 Uiso 1 1 calc R U . . .
C12A C 0.8466(3) 0.61731(14) 0.3940(4) 0.0182(7) Uani 1 1 d . . . . .
H12A H 0.9321 0.6303 0.4850 0.022 Uiso 1 1 calc R U . . .
I1A I 0.79635(2) 0.51248(2) 0.59383(2) 0.01853(8) Uani 1 1 d . . . . .
N1A N 0.8245(3) 0.45975(12) 0.7992(3) 0.0182(6) Uani 1 1 d . . . . .
N7A N 0.7626(3) 0.56438(11) 0.3890(3) 0.0171(6) Uani 1 1 d . . . . .
C1C C 0.3542(3) 0.67384(14) 0.5597(3) 0.0163(7) Uani 1 1 d . . . . .
C2C C 0.4706(4) 0.65528(15) 0.5123(4) 0.0233(8) Uani 1 1 d . . . . .
H2C H 0.5464 0.6228 0.5633 0.028 Uiso 1 1 calc R U . . .
C3C C 0.4764(4) 0.68386(16) 0.3913(4) 0.0248(8) Uani 1 1 d . . . . .
H3C H 0.5561 0.6704 0.3603 0.030 Uiso 1 1 calc R U . . .
C4C C 0.3689(3) 0.73161(15) 0.3144(4) 0.0217(7) Uani 1 1 d . . . . .
C5C C 0.2504(3) 0.74891(15) 0.3603(4) 0.0204(7) Uani 1 1 d . . . . .
H5C H 0.1737 0.7809 0.3079 0.025 Uiso 1 1 calc R U . . .
C6C C 0.2421(3) 0.72065(15) 0.4805(4) 0.0183(7) Uani 1 1 d . . . . .
H6C H 0.1597 0.7331 0.5092 0.022 Uiso 1 1 calc R U . . .
C7C C 0.3824(4) 0.76302(17) 0.1864(4) 0.0308(8) Uani 1 1 d . . . . .
H7C1 H 0.4979 0.7688 0.2092 0.046 Uiso 1 1 calc R U . . .
H7C2 H 0.3280 0.8043 0.1680 0.046 Uiso 1 1 calc R U . . .
H7C3 H 0.3301 0.7364 0.0987 0.046 Uiso 1 1 calc R U . . .
O1C O 0.1976(2) 0.60740(11) 0.6724(2) 0.0256(5) Uani 1 1 d . . . . .
O2C O 0.3676(3) 0.69359(10) 0.8172(3) 0.0266(5) Uani 1 1 d . . . . .
O3C O 0.4930(2) 0.59806(10) 0.7807(2) 0.0228(5) Uani 1 1 d . . . . .
S1C S 0.35270(8) 0.64053(4) 0.72090(9) 0.01728(18) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2A N1A 1.344(4) . ?
C2A C3A 1.368(5) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.385(5) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.390(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.366(5) . ?
C5A H5A 0.9500 . ?
C6A N1A 1.342(4) . ?
C6A H6A 0.9500 . ?
C8A N7A 1.341(4) . ?
C8A C9A 1.382(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.377(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.386(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.380(4) . ?
C11A H11A 0.9500 . ?
C12A N7A 1.344(4) . ?
C12A H12A 0.9500 . ?
I1A N7A 2.241(3) . ?
I1A N1A 2.268(3) . ?
C1C C2C 1.394(4) . ?
C1C C6C 1.397(4) . ?
C1C S1C 1.778(3) . ?
C2C C3C 1.383(5) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.385(4) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.393(4) . ?
C4C C7C 1.504(5) . ?
C5C C6C 1.384(5) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
O1C S1C 1.455(2) . ?
O2C S1C 1.452(2) . ?
O3C S1C 1.459(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A C2A C3A 121.2(3) . . ?
N1A C2A H2A 119.4 . . ?
C3A C2A H2A 119.4 . . ?
C2A C3A C4A 119.6(3) . . ?
C2A C3A H3A 120.2 . . ?
C4A C3A H3A 120.2 . . ?
C3A C4A C5A 118.7(3) . . ?
C3A C4A H4A 120.7 . . ?
C5A C4A H4A 120.7 . . ?
C6A C5A C4A 118.8(3) . . ?
C6A C5A H5A 120.6 . . ?
C4A C5A H5A 120.6 . . ?
N1A C6A C5A 122.2(3) . . ?
N1A C6A H6A 118.9 . . ?
C5A C6A H6A 118.9 . . ?
N7A C8A C9A 120.8(3) . . ?
N7A C8A H8A 119.6 . . ?
C9A C8A H8A 119.6 . . ?
C10A C9A C8A 119.8(3) . . ?
C10A C9A H9A 120.1 . . ?
C8A C9A H9A 120.1 . . ?
C9A C10A C11A 118.9(3) . . ?
C9A C10A H10A 120.5 . . ?
C11A C10A H10A 120.5 . . ?
C12A C11A C10A 119.0(3) . . ?
C12A C11A H11A 120.5 . . ?
C10A C11A H11A 120.5 . . ?
N7A C12A C11A 121.4(3) . . ?
N7A C12A H12A 119.3 . . ?
C11A C12A H12A 119.3 . . ?
N7A I1A N1A 178.75(8) . . ?
C6A N1A C2A 119.4(3) . . ?
C6A N1A I1A 117.9(2) . . ?
C2A N1A I1A 122.6(2) . . ?
C8A N7A C12A 120.0(3) . . ?
C8A N7A I1A 117.9(2) . . ?
C12A N7A I1A 121.8(2) . . ?
C2C C1C C6C 118.5(3) . . ?
C2C C1C S1C 120.8(2) . . ?
C6C C1C S1C 120.7(2) . . ?
C3C C2C C1C 120.4(3) . . ?
C3C C2C H2C 119.8 . . ?
C1C C2C H2C 119.8 . . ?
C2C C3C C4C 121.7(3) . . ?
C2C C3C H3C 119.2 . . ?
C4C C3C H3C 119.2 . . ?
C3C C4C C5C 117.6(3) . . ?
C3C C4C C7C 120.2(3) . . ?
C5C C4C C7C 122.2(3) . . ?
C6C C5C C4C 121.5(3) . . ?
C6C C5C H5C 119.2 . . ?
C4C C5C H5C 119.2 . . ?
C5C C6C C1C 120.2(3) . . ?
C5C C6C H6C 119.9 . . ?
C1C C6C H6C 119.9 . . ?
C4C C7C H7C1 109.5 . . ?
C4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
O2C S1C O1C 113.10(13) . . ?
O2C S1C O3C 112.89(13) . . ?
O1C S1C O3C 112.76(13) . . ?
O2C S1C C1C 105.68(14) . . ?
O1C S1C C1C 105.96(13) . . ?
O3C S1C C1C 105.63(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C2A C3A C4A 0.1(4) . . . . ?
C2A C3A C4A C5A -0.8(4) . . . . ?
C3A C4A C5A C6A 0.4(5) . . . . ?
C4A C5A C6A N1A 0.9(5) . . . . ?
N7A C8A C9A C10A -1.0(5) . . . . ?
C8A C9A C10A C11A 1.3(4) . . . . ?
C9A C10A C11A C12A 0.0(4) . . . . ?
C10A C11A C12A N7A -1.7(4) . . . . ?
C5A C6A N1A C2A -1.7(4) . . . . ?
C5A C6A N1A I1A 175.7(2) . . . . ?
C3A C2A N1A C6A 1.2(4) . . . . ?
C3A C2A N1A I1A -176.0(2) . . . . ?
C9A C8A N7A C12A -0.6(4) . . . . ?
C9A C8A N7A I1A 173.6(2) . . . . ?
C11A C12A N7A C8A 1.9(4) . . . . ?
C11A C12A N7A I1A -172.0(2) . . . . ?
C6C C1C C2C C3C 1.4(5) . . . . ?
S1C C1C C2C C3C -176.5(3) . . . . ?
C1C C2C C3C C4C 0.4(5) . . . . ?
C2C C3C C4C C5C -1.8(5) . . . . ?
C2C C3C C4C C7C 178.0(3) . . . . ?
C3C C4C C5C C6C 1.5(5) . . . . ?
C7C C4C C5C C6C -178.4(3) . . . . ?
C4C C5C C6C C1C 0.4(5) . . . . ?
C2C C1C C6C C5C -1.8(5) . . . . ?
S1C C1C C6C C5C 176.2(2) . . . . ?
C2C C1C S1C O2C 122.6(3) . . . . ?
C6C C1C S1C O2C -55.4(3) . . . . ?
C2C C1C S1C O1C -117.1(3) . . . . ?
C6C C1C S1C O1C 64.9(3) . . . . ?
C2C C1C S1C O3C 2.7(3) . . . . ?
C6C C1C S1C O3C -175.2(2) . . . . ?

_refine_diff_density_max         0.617
_refine_diff_density_min         -0.676
_refine_diff_density_rms         0.093

_shelxl_version_number           2013-4




_chemical_name_systematic        '[bis(pyridine)iodine]tosylate'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7-I
_database_code_depnum_ccdc_archive 'CCDC 1045986'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_formula_moiety         'C10 H10 I N2 +, N O3 -'
_chemical_formula_sum            'C10 H10 I N3 O3'
_chemical_formula_weight         347.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0864(3)
_cell_length_b                   7.4613(3)
_cell_length_c                   13.5366(6)
_cell_angle_alpha                99.491(4)
_cell_angle_beta                 94.725(4)
_cell_angle_gamma                117.637(4)
_cell_volume                     614.97(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    173.0(1)
_cell_measurement_reflns_used    1672
_cell_measurement_theta_min      5.8090
_cell_measurement_theta_max      29.2710

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_F_000             336
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.232
_exptl_crystal_size_min          0.152
_exptl_absorpt_coefficient_mu    2.609
_shelx_estimated_absorpt_T_min   0.520
_shelx_estimated_absorpt_T_max   0.693
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.470
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Numerical absorption correction based on gaussian integration over
 a multifaceted crystal model.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            7724
_diffrn_reflns_av_unetI/netI     0.030
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.167
_diffrn_reflns_theta_max         29.410
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5116
_reflns_number_gt                3322
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 Refined as a 2-component twin, where the two reflections belonging to two
 domains were related by the following matrix:
 [0.0211  0.9520 0.0220  1.0267 0.0444 0.0240 1.0189 0.9459 0.9777].
 Thus the data was integrated to give a HKLF5 file used in the refinement.
 Batch scale factor refined to 0.3498(12). The nitrate anion was modelled as
 disordered over two positions, with the occupancies converging  at 0.717(10)
 and 0.283(10). The geometry was restrained using SADI and FLAT, while RIGU
 and SIMU were applied to the ADPs.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0621P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         5116
_refine_ls_number_parameters     186
_refine_ls_number_restraints     142
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.1043
_refine_ls_wR_factor_gt          0.0956
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2A C 0.5069(8) 0.7337(9) 0.0060(5) 0.0568(15) Uani 1 1 d . . . . .
H2A H 0.5130 0.6552 -0.0554 0.068 Uiso 1 1 calc R U . . .
C3A C 0.3147(10) 0.6666(12) 0.0420(7) 0.072(2) Uani 1 1 d . . . . .
H3A H 0.1890 0.5434 0.0052 0.087 Uiso 1 1 calc R U . . .
C4A C 0.3050(11) 0.7768(13) 0.1305(6) 0.077(2) Uani 1 1 d . . . . .
H4A H 0.1742 0.7295 0.1568 0.093 Uiso 1 1 calc R U . . .
C5A C 0.4869(12) 0.9571(13) 0.1810(5) 0.0710(19) Uani 1 1 d . . . . .
H5A H 0.4824 1.0377 0.2420 0.085 Uiso 1 1 calc R U . . .
C6A C 0.6810(9) 1.0221(10) 0.1418(4) 0.0602(15) Uani 1 1 d . . . . .
H6A H 0.8079 1.1467 0.1763 0.072 Uiso 1 1 calc R U . . .
N1A N 0.6851(6) 0.9080(7) 0.0563(3) 0.0448(10) Uani 1 1 d . . . . .
I1A I 1.0000 1.0000 0.0000 0.03727(14) Uani 1 2 d S . P . .
C2B C 0.7539(8) 0.4812(8) 0.5124(4) 0.0451(11) Uani 1 1 d . . . . .
H2B H 0.7763 0.4340 0.4471 0.054 Uiso 1 1 calc R U . . .
C3B C 0.8457(9) 0.6903(9) 0.5538(5) 0.0538(14) Uani 1 1 d . . . . .
H3B H 0.9325 0.7883 0.5176 0.065 Uiso 1 1 calc R U . . .
C4B C 0.8107(10) 0.7568(9) 0.6485(5) 0.0599(17) Uani 1 1 d . . . . .
H4B H 0.8754 0.9013 0.6783 0.072 Uiso 1 1 calc R U . . .
C5B C 0.6833(10) 0.6153(9) 0.6992(4) 0.0629(15) Uani 1 1 d . . . . .
H5B H 0.6560 0.6581 0.7640 0.075 Uiso 1 1 calc R U . . .
C6B C 0.5962(9) 0.4095(9) 0.6533(4) 0.0522(13) Uani 1 1 d . . . . .
H6B H 0.5050 0.3087 0.6870 0.063 Uiso 1 1 calc R U . . .
N1B N 0.6343(6) 0.3450(5) 0.5633(3) 0.0377(8) Uani 1 1 d . . . . .
I1B I 0.5000 0.0000 0.5000 0.03573(14) Uani 1 2 d S . P . .
N1C N 0.8507(7) 0.6137(6) 0.2591(3) 0.0523(11) Uani 1 1 d D U . . .
O1C O 0.7944(11) 0.6762(13) 0.1931(5) 0.070(2) Uani 0.713(9) 1 d D U P A 1
O2C O 0.9850(11) 0.7261(10) 0.3359(5) 0.093(3) Uani 0.713(9) 1 d D U P A 1
O3C O 0.7763(16) 0.4227(10) 0.2548(6) 0.094(3) Uani 0.713(9) 1 d D U P A 1
O4C O 0.921(3) 0.521(3) 0.2963(11) 0.076(4) Uani 0.287(9) 1 d D U P A 2
O5C O 0.742(3) 0.550(3) 0.1714(9) 0.087(5) Uani 0.287(9) 1 d D U P A 2
O6C O 0.871(3) 0.7815(19) 0.3068(14) 0.098(5) Uani 0.287(9) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2A N1A 1.339(7) . ?
C2A C3A 1.379(7) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.362(11) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.372(11) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.412(7) . ?
C5A H5A 0.9500 . ?
C6A N1A 1.330(6) . ?
C6A H6A 0.9500 . ?
N1A I1A 2.250(4) . ?
I1A N1A 2.250(4) 2_775 ?
C2B N1B 1.324(6) . ?
C2B C3B 1.371(8) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.381(10) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.363(9) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.366(7) . ?
C5B H5B 0.9500 . ?
C6B N1B 1.331(6) . ?
C6B H6B 0.9500 . ?
N1B I1B 2.265(3) . ?
I1B N1B 2.265(4) 2_656 ?
N1C O4C 1.170(8) . ?
N1C O1C 1.194(6) . ?
N1C O2C 1.225(6) . ?
N1C O5C 1.246(9) . ?
N1C O6C 1.248(8) . ?
N1C O3C 1.258(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A C2A C3A 120.8(6) . . ?
N1A C2A H2A 119.6 . . ?
C3A C2A H2A 119.6 . . ?
C4A C3A C2A 120.0(7) . . ?
C4A C3A H3A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C3A C4A C5A 119.0(6) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
C4A C5A C6A 119.6(6) . . ?
C4A C5A H5A 120.2 . . ?
C6A C5A H5A 120.2 . . ?
N1A C6A C5A 119.6(6) . . ?
N1A C6A H6A 120.2 . . ?
C5A C6A H6A 120.2 . . ?
C6A N1A C2A 121.0(5) . . ?
C6A N1A I1A 119.5(4) . . ?
C2A N1A I1A 119.5(3) . . ?
N1A I1A N1A 180.0 2_775 . ?
N1B C2B C3B 120.2(5) . . ?
N1B C2B H2B 119.9 . . ?
C3B C2B H2B 119.9 . . ?
C2B C3B C4B 119.3(6) . . ?
C2B C3B H3B 120.3 . . ?
C4B C3B H3B 120.3 . . ?
C5B C4B C3B 120.0(5) . . ?
C5B C4B H4B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C4B C5B C6B 117.5(6) . . ?
C4B C5B H5B 121.2 . . ?
C6B C5B H5B 121.2 . . ?
N1B C6B C5B 122.5(6) . . ?
N1B C6B H6B 118.7 . . ?
C5B C6B H6B 118.7 . . ?
C2B N1B C6B 120.3(4) . . ?
C2B N1B I1B 120.3(3) . . ?
C6B N1B I1B 119.3(3) . . ?
N1B I1B N1B 180.0 . 2_656 ?
O1C N1C O2C 124.2(6) . . ?
O4C N1C O5C 123.5(10) . . ?
O4C N1C O6C 122.0(11) . . ?
O5C N1C O6C 114.3(10) . . ?
O1C N1C O3C 122.1(6) . . ?
O2C N1C O3C 113.8(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C2A C3A C4A -0.7(9) . . . . ?
C2A C3A C4A C5A 1.7(9) . . . . ?
C3A C4A C5A C6A -1.4(9) . . . . ?
C4A C5A C6A N1A 0.1(8) . . . . ?
C5A C6A N1A C2A 0.9(7) . . . . ?
C5A C6A N1A I1A -175.7(4) . . . . ?
C3A C2A N1A C6A -0.6(7) . . . . ?
C3A C2A N1A I1A 176.0(4) . . . . ?
N1B C2B C3B C4B -0.4(7) . . . . ?
C2B C3B C4B C5B -1.0(8) . . . . ?
C3B C4B C5B C6B 0.7(8) . . . . ?
C4B C5B C6B N1B 1.1(8) . . . . ?
C3B C2B N1B C6B 2.2(7) . . . . ?
C3B C2B N1B I1B -176.1(3) . . . . ?
C5B C6B N1B C2B -2.6(7) . . . . ?
C5B C6B N1B I1B 175.7(4) . . . . ?

_refine_diff_density_max         0.789
_refine_diff_density_min         -0.796
_refine_diff_density_rms         0.113



_chemical_name_systematic        '[bis(pyridine)iodine]nitrate'
_chemical_properties_physical    Moisture-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1-Ag
_database_code_depnum_ccdc_archive 'CCDC 1045987'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_date             2015-01-21T22:23:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        '[bis(pyridine)silver]tetrafluoroborate'
_chemical_formula_moiety         'C10 H10 Ag N2, B F4, C2 H4 Cl2'
_chemical_formula_sum            'C12 H14 Ag B Cl2 F4 N2'
_chemical_formula_weight         451.83

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.2894(2)
_cell_length_b                   13.3581(3)
_cell_length_c                   16.9874(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.989(3)
_cell_angle_gamma                90
_cell_volume                     1618.03(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    170.0(1)
_cell_measurement_reflns_used    2961
_cell_measurement_theta_min      2.848
_cell_measurement_theta_max      28.685

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_F_000             888

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.74168
_exptl_absorpt_correction_T_max  1.00000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      170.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0167
_diffrn_reflns_number            5386
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.956
_diffrn_reflns_theta_max         25.5
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.992
_reflns_number_total             2984
_reflns_number_gt                2632
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro, Agilent Technologies, 2013'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies, 2013'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies, 2013'
_computing_structure_solution    'SIR-2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0405P)²+1.3184P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2984
_refine_ls_number_parameters     226
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0834
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.186
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.673
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.080

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.70074(4) 0.55627(2) 0.54337(2) 0.03222(11) Uani 1 d . .
N1 N 0.8455(4) 0.4166(2) 0.54665(16) 0.0292(6) Uani 1 d . .
N2 N 0.5686(4) 0.69836(19) 0.54784(15) 0.0272(6) Uani 1 d . .
C1 C 0.8816(4) 0.3713(2) 0.4808(2) 0.0293(7) Uani 1 d . .
H1 H 0.8373 0.4015 0.4297 0.035 Uiso 1 calc . .
C2 C 0.9805(5) 0.2828(2) 0.4844(2) 0.0339(8) Uani 1 d . .
H2 H 1.0032 0.2527 0.4367 0.041 Uiso 1 calc . .
C3 C 1.0460(5) 0.2387(3) 0.5584(2) 0.0373(8) Uani 1 d . .
H3 H 1.1142 0.1777 0.5625 0.045 Uiso 1 calc . .
C4 C 1.0103(5) 0.2850(3) 0.6263(2) 0.0391(9) Uani 1 d . .
H4 H 1.0547 0.2565 0.678 0.047 Uiso 1 calc . .
C5 C 0.9099(5) 0.3728(3) 0.6181(2) 0.0358(8) Uani 1 d . .
H5 H 0.885 0.4038 0.6652 0.043 Uiso 1 calc . .
C6 C 0.5525(5) 0.7361(3) 0.61921(19) 0.0335(8) Uani 1 d . .
H6 H 0.594 0.697 0.6663 0.04 Uiso 1 calc . .
C7 C 0.4778(5) 0.8300(3) 0.6268(2) 0.0359(8) Uani 1 d . .
H7 H 0.4692 0.8548 0.6783 0.043 Uiso 1 calc . .
C8 C 0.4164(5) 0.8866(3) 0.5592(2) 0.0335(8) Uani 1 d . .
H8 H 0.3638 0.9511 0.5632 0.04 Uiso 1 calc . .
C9 C 0.4321(5) 0.8486(2) 0.4853(2) 0.0314(8) Uani 1 d . .
H9 H 0.391 0.8865 0.4375 0.038 Uiso 1 calc . .
C10 C 0.5082(4) 0.7552(2) 0.48220(19) 0.0284(7) Uani 1 d . .
H10 H 0.5187 0.7293 0.4312 0.034 Uiso 1 calc . .
B1 B 0.5122(6) 0.8634(3) 0.2577(2) 0.0349(9) Uani 1 d . .
F1 F 0.4041(5) 0.9202(3) 0.2014(3) 0.0785(12) Uani 0.85 d A 1
F2 F 0.6464(5) 0.8170(3) 0.2236(2) 0.0773(10) Uani 0.85 d A 1
F3 F 0.6053(6) 0.9180(3) 0.3218(2) 0.0834(12) Uani 0.85 d A 1
F1' F 0.463(3) 0.8697(15) 0.1773(9) 0.053(5) Uani 0.15 d A 2
F2' F 0.6882(19) 0.8273(18) 0.2848(16) 0.098(7) Uani 0.15 d A 2
F3' F 0.503(3) 0.9604(8) 0.2839(11) 0.055(5) Uani 0.15 d A 2
F4 F 0.3986(4) 0.7949(2) 0.28526(15) 0.0733(8) Uani 1 d . .
C11 C 0.5779(8) 0.5655(4) 0.2470(3) 0.0744(16) Uani 1 d . .
H11A H 0.5565 0.6377 0.2352 0.089 Uiso 1 calc . .
H11B H 0.7036 0.5477 0.2378 0.089 Uiso 1 calc . .
C12 C 0.4313(8) 0.5049(5) 0.1933(3) 0.0899(18) Uani 1 d . .
H12A H 0.3065 0.52 0.2047 0.108 Uiso 1 calc . .
H12B H 0.4569 0.4327 0.203 0.108 Uiso 1 calc . .
Cl1 Cl 0.56641(15) 0.54071(7) 0.34899(5) 0.0429(2) Uani 1 d . .
Cl2 Cl 0.43394(15) 0.53512(7) 0.09026(5) 0.0442(2) Uani 1 d . .


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.137(3) . ?
Ag1 N1 2.138(3) . ?
Ag1 Ag1 3.3472(5) 3_666 ?
N1 C5 1.342(4) . ?
N1 C1 1.345(4) . ?
N2 C6 1.341(4) . ?
N2 C10 1.345(4) . ?
C1 C2 1.379(5) . ?
C1 H1 0.95 . ?
C2 C3 1.380(5) . ?
C2 H2 0.95 . ?
C3 C4 1.380(5) . ?
C3 H3 0.95 . ?
C4 C5 1.374(5) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 C7 1.383(5) . ?
C6 H6 0.95 . ?
C7 C8 1.371(5) . ?
C7 H7 0.95 . ?
C8 C9 1.382(5) . ?
C8 H8 0.95 . ?
C9 C10 1.372(5) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
B1 F2' 1.358(9) . ?
B1 F1 1.341(5) . ?
B1 F3 1.368(5) . ?
B1 F1' 1.340(15) . ?
B1 F4 1.379(5) . ?
B1 F2 1.383(5) . ?
B1 F3' 1.376(8) . ?
C11 C12 1.492(6) . ?
C11 Cl1 1.782(5) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 Cl2 1.799(5) . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 N1 176.04(10) . . ?
N2 Ag1 Ag1 93.17(7) . 3_666 ?
N1 Ag1 Ag1 90.07(7) . 3_666 ?
C5 N1 C1 117.7(3) . . ?
C5 N1 Ag1 118.8(2) . . ?
C1 N1 Ag1 123.5(2) . . ?
C6 N2 C10 117.5(3) . . ?
C6 N2 Ag1 119.4(2) . . ?
C10 N2 Ag1 122.9(2) . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C3 C2 C1 119.1(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.2(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 C7 122.4(3) . . ?
N2 C6 H6 118.8 . . ?
C7 C6 H6 118.8 . . ?
C8 C7 C6 119.2(3) . . ?
C8 C7 H7 120.4 . . ?
C6 C7 H7 120.4 . . ?
C7 C8 C9 119.0(3) . . ?
C7 C8 H8 120.5 . . ?
C9 C8 H8 120.5 . . ?
C10 C9 C8 118.7(3) . . ?
C10 C9 H9 120.7 . . ?
C8 C9 H9 120.7 . . ?
N2 C10 C9 123.2(3) . . ?
N2 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
F1 B1 F3 112.7(4) . . ?
F2' B1 F1' 113.7(15) . . ?
F2' B1 F4 104.0(11) . . ?
F1 B1 F4 108.2(4) . . ?
F3 B1 F4 108.5(3) . . ?
F1' B1 F4 109.6(9) . . ?
F1 B1 F2 108.5(4) . . ?
F3 B1 F2 107.2(4) . . ?
F4 B1 F2 111.8(3) . . ?
F2' B1 F3' 109.3(14) . . ?
F1' B1 F3' 104.4(12) . . ?
F4 B1 F3' 116.2(9) . . ?
C12 C11 Cl1 108.8(4) . . ?
C12 C11 H11A 109.9 . . ?
Cl1 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
Cl1 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
C11 C12 Cl2 108.8(4) . . ?
C11 C12 H12A 109.9 . . ?
Cl2 C12 H12A 109.9 . . ?
C11 C12 H12B 109.9 . . ?
Cl2 C12 H12B 109.9 . . ?
H12A C12 H12B 108.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.2(5) . . . . ?
Ag1 N1 C1 C2 177.9(2) . . . . ?
N1 C1 C2 C3 -0.2(5) . . . . ?
C1 C2 C3 C4 -0.1(5) . . . . ?
C2 C3 C4 C5 0.5(5) . . . . ?
C1 N1 C5 C4 0.2(5) . . . . ?
Ag1 N1 C5 C4 -177.5(3) . . . . ?
C3 C4 C5 N1 -0.6(6) . . . . ?
C10 N2 C6 C7 -0.3(5) . . . . ?
Ag1 N2 C6 C7 176.4(3) . . . . ?
N2 C6 C7 C8 0.5(5) . . . . ?
C6 C7 C8 C9 -0.4(5) . . . . ?
C7 C8 C9 C10 0.2(5) . . . . ?
C6 N2 C10 C9 0.0(5) . . . . ?
Ag1 N2 C10 C9 -176.5(2) . . . . ?
C8 C9 C10 N2 0.0(5) . . . . ?
Cl1 C11 C12 Cl2 176.8(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2-Ag
_database_code_depnum_ccdc_archive 'CCDC 1045988'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_date             2015-01-22T19:36:00-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        '[bis(pyridine)silver]perchlorate'
_chemical_formula_moiety         'C10 H10 Ag N2, Cl O4, C2 H4 Cl2'
_chemical_formula_sum            'C12 H14 Ag Cl3 N2 O4'
_chemical_formula_weight         464.47

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.2442(2)
_cell_length_b                   13.3604(3)
_cell_length_c                   16.9657(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.394(3)
_cell_angle_gamma                90
_cell_volume                     1609.67(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    170.0(1)
_cell_measurement_reflns_used    3699
_cell_measurement_theta_min      2.879
_cell_measurement_theta_max      29.03

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.917
_exptl_crystal_F_000             920

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.767
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.80255
_exptl_absorpt_correction_T_max  1.00000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      170.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0163
_diffrn_reflns_number            5258
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.955
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_reflns_number_total             2984
_reflns_number_gt                2672
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro, Agilent Technologies, 2013'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies, 2013'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies, 2013'
_computing_structure_solution    'SIR-2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0340P)²+1.5467P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         2984
_refine_ls_number_parameters     199
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0294
_refine_ls_wR_factor_ref         0.0765
_refine_ls_wR_factor_gt          0.0737
_refine_ls_goodness_of_fit_ref   1.081
_refine_ls_restrained_S_all      1.171
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.079

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.19921(4) 0.55506(2) 0.04504(2) 0.03281(10) Uani 1 d . .
N1 N 0.3425(4) 0.4155(2) 0.04688(15) 0.0281(6) Uani 1 d . .
N2 N 0.0654(4) 0.69659(19) 0.04895(15) 0.0277(6) Uani 1 d . .
C1 C 0.3829(4) 0.3723(2) -0.01878(19) 0.0280(7) Uani 1 d . .
H1 H 0.3421 0.404 -0.0693 0.034 Uiso 1 calc . .
C2 C 0.4807(4) 0.2842(2) -0.0161(2) 0.0315(7) Uani 1 d . .
H2 H 0.5061 0.2552 -0.0639 0.038 Uiso 1 calc . .
C3 C 0.5417(5) 0.2383(3) 0.0571(2) 0.0361(8) Uani 1 d . .
H3 H 0.6111 0.1776 0.0607 0.043 Uiso 1 calc . .
C4 C 0.5004(5) 0.2817(3) 0.1244(2) 0.0378(8) Uani 1 d . .
H4 H 0.54 0.2512 0.1756 0.045 Uiso 1 calc . .
C5 C 0.4011(5) 0.3695(3) 0.11732(19) 0.0356(8) Uani 1 d . .
H5 H 0.3727 0.399 0.1645 0.043 Uiso 1 calc . .
C6 C 0.0440(5) 0.7333(3) 0.12010(19) 0.0328(7) Uani 1 d . .
H6 H 0.0813 0.6935 0.1669 0.039 Uiso 1 calc . .
C7 C -0.0297(5) 0.8264(3) 0.1275(2) 0.0367(8) Uani 1 d . .
H7 H -0.0425 0.8506 0.1788 0.044 Uiso 1 calc . .
C8 C -0.0851(5) 0.8845(3) 0.0602(2) 0.0345(8) Uani 1 d . .
H8 H -0.1364 0.9494 0.0642 0.041 Uiso 1 calc . .
C9 C -0.0646(4) 0.8469(2) -0.01267(19) 0.0310(7) Uani 1 d . .
H9 H -0.1022 0.8854 -0.0602 0.037 Uiso 1 calc . .
C10 C 0.0105(4) 0.7537(2) -0.01638(18) 0.0289(7) Uani 1 d . .
H10 H 0.0242 0.7283 -0.0672 0.035 Uiso 1 calc . .
Cl1 Cl 0.51336(11) 0.64000(6) 0.25742(4) 0.03123(19) Uani 1 d . .
O1 O 0.6539(5) 0.6881(2) 0.2226(2) 0.0716(9) Uani 1 d . .
O2 O 0.4073(5) 0.5786(3) 0.1984(2) 0.0772(10) Uani 1 d . .
O3 O 0.6055(5) 0.5832(3) 0.32398(18) 0.0825(11) Uani 1 d . .
O4 O 0.3925(4) 0.7108(2) 0.28383(16) 0.0605(8) Uani 1 d . .
Cl2 Cl 0.57126(14) 0.95872(7) 0.34848(5) 0.0424(2) Uani 1 d . .
Cl3 Cl 0.42955(15) 0.96447(7) 0.09119(5) 0.0469(2) Uani 1 d . .
C11 C 0.4237(8) 0.9874(6) 0.1938(3) 0.095(2) Uani 1 d . .
H11A H 0.4281 1.0604 0.2039 0.114 Uiso 1 calc . .
H11B H 0.3045 0.9613 0.2059 0.114 Uiso 1 calc . .
C12 C 0.5842(7) 0.9389(3) 0.2467(2) 0.0613(12) Uani 1 d . .
H12A H 0.7036 0.9668 0.2362 0.074 Uiso 1 calc . .
H12B H 0.5827 0.8661 0.2354 0.074 Uiso 1 calc . .


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.131(3) . ?
Ag1 N2 2.132(3) . ?
Ag1 Ag1 3.3299(5) 3_565 ?
N1 C5 1.336(4) . ?
N1 C1 1.337(4) . ?
N2 C10 1.339(4) . ?
N2 C6 1.340(4) . ?
C1 C2 1.371(4) . ?
C1 H1 0.95 . ?
C2 C3 1.376(5) . ?
C2 H2 0.95 . ?
C3 C4 1.366(5) . ?
C3 H3 0.95 . ?
C4 C5 1.369(5) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 C7 1.369(5) . ?
C6 H6 0.95 . ?
C7 C8 1.373(5) . ?
C7 H7 0.95 . ?
C8 C9 1.370(4) . ?
C8 H8 0.95 . ?
C9 C10 1.366(4) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
Cl1 O2 1.401(3) . ?
Cl1 O3 1.413(3) . ?
Cl1 O4 1.420(3) . ?
Cl1 O1 1.427(3) . ?
Cl2 C12 1.767(4) . ?
Cl3 C11 1.776(5) . ?
C11 C12 1.473(6) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.99 . ?
C12 H12B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N2 177.03(10) . . ?
N1 Ag1 Ag1 89.74(7) . 3_565 ?
N2 Ag1 Ag1 92.74(7) . 3_565 ?
C5 N1 C1 117.6(3) . . ?
C5 N1 Ag1 118.9(2) . . ?
C1 N1 Ag1 123.5(2) . . ?
C10 N2 C6 118.0(3) . . ?
C10 N2 Ag1 122.8(2) . . ?
C6 N2 Ag1 119.1(2) . . ?
N1 C1 C2 122.6(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.0(3) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 118.7(3) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C5 C4 C3 119.2(3) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
N2 C6 C7 122.1(3) . . ?
N2 C6 H6 118.9 . . ?
C7 C6 H6 118.9 . . ?
C6 C7 C8 119.6(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 118.5(3) . . ?
C9 C8 H8 120.8 . . ?
C7 C8 H8 120.8 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 122.5(3) . . ?
N2 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
O2 Cl1 O3 111.2(2) . . ?
O2 Cl1 O4 109.3(2) . . ?
O3 Cl1 O4 109.17(18) . . ?
O2 Cl1 O1 107.7(2) . . ?
O3 Cl1 O1 108.0(2) . . ?
O4 Cl1 O1 111.4(2) . . ?
C12 C11 Cl3 110.7(3) . . ?
C12 C11 H11A 109.5 . . ?
Cl3 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
Cl3 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 Cl2 110.0(3) . . ?
C11 C12 H12A 109.7 . . ?
Cl2 C12 H12A 109.7 . . ?
C11 C12 H12B 109.7 . . ?
Cl2 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.0(5) . . . . ?
Ag1 N1 C1 C2 177.7(2) . . . . ?
N1 C1 C2 C3 -0.6(5) . . . . ?
C1 C2 C3 C4 0.8(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C1 N1 C5 C4 0.4(5) . . . . ?
Ag1 N1 C5 C4 -177.5(3) . . . . ?
C3 C4 C5 N1 -0.2(5) . . . . ?
C10 N2 C6 C7 -0.6(5) . . . . ?
Ag1 N2 C6 C7 175.8(3) . . . . ?
N2 C6 C7 C8 0.3(5) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C8 C9 C10 -0.3(5) . . . . ?
C6 N2 C10 C9 0.3(5) . . . . ?
Ag1 N2 C10 C9 -175.8(2) . . . . ?
C8 C9 C10 N2 0.1(5) . . . . ?
Cl3 C11 C12 Cl2 -177.9(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3-Ag
_database_code_depnum_ccdc_archive 'CCDC 1045989'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_audit_creation_date             2013-10-01
_audit_creation_method           
;
  Olex2 1.2
  (compiled Apr 23 2013 17:59:47, GUI svn.r4466)
;
_chemical_name_common            ?
_chemical_name_systematic        '[bis(pyridine)silver]hexafluorophosphate'
_chemical_formula_moiety         'C10 H10 Ag N2, C2 H4 Cl2, F6 P'
_chemical_formula_sum            'C12 H14 Ag Cl2 F6 N2 P'
_chemical_formula_weight         509.99
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   9.968(2)
_cell_length_b                   10.512(2)
_cell_length_c                   10.679(2)
_cell_angle_alpha                111.37(3)
_cell_angle_beta                 116.82(3)
_cell_angle_gamma                97.43(3)
_cell_volume                     869.9(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    2158
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.878
_cell_measurement_theta_min      0.407
_exptl_absorpt_coefficient_mu    1.614
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6185
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0692 before and 0.0600 after correction.
The Ratio of minimum to maximum transmission is 0.8294.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.947
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7991
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         28.51
_diffrn_reflns_theta_min         2.34
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3157
_reflns_number_total             4325
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         4325
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0818
_refine_ls_R_factor_gt           0.0535
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+2.0535P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1009
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9),
 C10(H10)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.22395(4) 0.47477(4) 0.25178(4) 0.03373(12) Uani 1 1 d . . .
N1 N 0.0925(4) 0.3734(4) -0.0026(4) 0.0269(8) Uani 1 1 d . . .
N2 N 0.3588(4) 0.5870(4) 0.5059(4) 0.0260(8) Uani 1 1 d . . .
C1 C -0.0559(5) 0.2733(5) -0.0914(5) 0.0324(11) Uani 1 1 d . . .
H1 H -0.1029 0.2537 -0.0393 0.039 Uiso 1 1 calc R . .
C2 C -0.1417(5) 0.1985(6) -0.2545(6) 0.0373(12) Uani 1 1 d . . .
H2 H -0.2435 0.1285 -0.3115 0.045 Uiso 1 1 calc R . .
C3 C -0.0745(5) 0.2290(6) -0.3330(6) 0.0384(12) Uani 1 1 d . . .
H3 H -0.1299 0.1796 -0.4439 0.046 Uiso 1 1 calc R . .
C4 C 0.0765(6) 0.3340(7) -0.2439(6) 0.0439(14) Uani 1 1 d . . .
H4 H 0.1239 0.3577 -0.2939 0.053 Uiso 1 1 calc R . .
C5 C 0.1565(5) 0.4038(6) -0.0788(5) 0.0331(11) Uani 1 1 d . . .
H5 H 0.2585 0.4743 -0.0191 0.040 Uiso 1 1 calc R . .
C6 C 0.3681(5) 0.5181(5) 0.5927(5) 0.0284(10) Uani 1 1 d . . .
H6 H 0.3191 0.4171 0.5395 0.034 Uiso 1 1 calc R . .
C7 C 0.4467(5) 0.5907(5) 0.7558(5) 0.0324(11) Uani 1 1 d . . .
H7 H 0.4508 0.5395 0.8116 0.039 Uiso 1 1 calc R . .
C8 C 0.5193(5) 0.7399(5) 0.8362(5) 0.0311(11) Uani 1 1 d . . .
H8 H 0.5724 0.7914 0.9468 0.037 Uiso 1 1 calc R . .
C9 C 0.5117(5) 0.8117(5) 0.7492(5) 0.0293(10) Uani 1 1 d . . .
H9 H 0.5599 0.9128 0.8007 0.035 Uiso 1 1 calc R . .
C10 C 0.4326(5) 0.7330(5) 0.5863(5) 0.0285(10) Uani 1 1 d . . .
H10 H 0.4298 0.7824 0.5290 0.034 Uiso 1 1 calc R . .
Cl1 Cl -0.06678(18) 0.34030(19) 0.3191(3) 0.0795(6) Uani 1 1 d . . .
Cl2 Cl 0.13001(14) 0.13958(14) 0.21241(16) 0.0424(3) Uani 1 1 d . . .
C11 C -0.1514(6) 0.1485(6) 0.1898(7) 0.0477(14) Uani 1 1 d . . .
H11A H -0.2389 0.1066 0.1966 0.057 Uiso 1 1 calc R . .
H11B H -0.1958 0.1301 0.0806 0.057 Uiso 1 1 calc R . .
C12 C -0.0339(6) 0.0762(6) 0.2286(7) 0.0477(14) Uani 1 1 d . . .
H12A H -0.0877 -0.0281 0.1574 0.057 Uiso 1 1 calc R . .
H12B H 0.0081 0.0924 0.3368 0.057 Uiso 1 1 calc R . .
P1 P 0.56321(13) 0.81078(13) 0.26083(13) 0.0250(3) Uani 1 1 d . . .
F1 F 0.6812(3) 0.9188(3) 0.2507(4) 0.0500(8) Uani 1 1 d . . .
F2 F 0.4443(3) 0.7017(3) 0.2699(3) 0.0422(7) Uani 1 1 d . . .
F3 F 0.5613(3) 0.6735(3) 0.1283(3) 0.0376(7) Uani 1 1 d . . .
F4 F 0.5628(3) 0.9472(3) 0.3914(3) 0.0445(7) Uani 1 1 d . . .
F5 F 0.4126(3) 0.8180(3) 0.1226(3) 0.0441(7) Uani 1 1 d . . .
F6 F 0.7130(3) 0.8027(4) 0.3982(3) 0.0481(8) Uani 1 1 d . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.133(4) . ?
Ag1 N2 2.128(4) . ?
N1 C1 1.341(5) . ?
N1 C5 1.334(6) . ?
N2 C6 1.350(5) . ?
N2 C10 1.346(6) . ?
C1 H1 0.9300 . ?
C1 C2 1.366(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.379(7) . ?
C3 H3 0.9300 . ?
C3 C4 1.379(7) . ?
C4 H4 0.9300 . ?
C4 C5 1.385(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C6 C7 1.369(6) . ?
C7 H7 0.9300 . ?
C7 C8 1.373(7) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(6) . ?
C9 H9 0.9300 . ?
C9 C10 1.370(6) . ?
C10 H10 0.9300 . ?
Cl1 C11 1.779(6) . ?
Cl2 C12 1.789(5) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.464(7) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
P1 F1 1.595(3) . ?
P1 F2 1.601(3) . ?
P1 F3 1.602(3) . ?
P1 F4 1.597(3) . ?
P1 F5 1.597(3) . ?
P1 F6 1.592(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 N1 176.89(14) . . ?
C1 N1 Ag1 121.0(3) . . ?
C5 N1 Ag1 121.3(3) . . ?
C5 N1 C1 117.7(4) . . ?
C6 N2 Ag1 122.4(3) . . ?
C10 N2 Ag1 120.2(3) . . ?
C10 N2 C6 117.3(4) . . ?
N1 C1 H1 118.3 . . ?
N1 C1 C2 123.5(4) . . ?
C2 C1 H1 118.3 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.7(4) . . ?
C3 C2 H2 120.6 . . ?
C2 C3 H3 120.6 . . ?
C2 C3 C4 118.7(5) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.5 . . ?
C3 C4 C5 119.1(5) . . ?
C5 C4 H4 120.5 . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
N2 C6 H6 118.6 . . ?
N2 C6 C7 122.7(4) . . ?
C7 C6 H6 118.6 . . ?
C6 C7 H7 120.3 . . ?
C6 C7 C8 119.4(4) . . ?
C8 C7 H7 120.3 . . ?
C7 C8 H8 120.7 . . ?
C7 C8 C9 118.5(4) . . ?
C9 C8 H8 120.7 . . ?
C8 C9 H9 120.3 . . ?
C10 C9 C8 119.4(4) . . ?
C10 C9 H9 120.3 . . ?
N2 C10 C9 122.6(4) . . ?
N2 C10 H10 118.7 . . ?
C9 C10 H10 118.7 . . ?
Cl1 C11 H11A 109.1 . . ?
Cl1 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
C12 C11 Cl1 112.7(4) . . ?
C12 C11 H11A 109.1 . . ?
C12 C11 H11B 109.1 . . ?
Cl2 C12 H12A 108.9 . . ?
Cl2 C12 H12B 108.9 . . ?
C11 C12 Cl2 113.2(4) . . ?
C11 C12 H12A 108.9 . . ?
C11 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
F1 P1 F2 179.66(18) . . ?
F1 P1 F3 90.14(17) . . ?
F1 P1 F4 90.11(17) . . ?
F1 P1 F5 89.71(16) . . ?
F2 P1 F3 89.58(16) . . ?
F4 P1 F2 90.17(17) . . ?
F4 P1 F3 179.29(16) . . ?
F5 P1 F2 90.10(16) . . ?
F5 P1 F3 89.55(16) . . ?
F5 P1 F4 89.79(17) . . ?
F6 P1 F1 90.51(17) . . ?
F6 P1 F2 89.68(16) . . ?
F6 P1 F3 90.23(17) . . ?
F6 P1 F4 90.43(17) . . ?
F6 P1 F5 179.70(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 C1 C2 -175.9(4) . . . . ?
Ag1 N1 C5 C4 176.7(4) . . . . ?
Ag1 N2 C6 C7 -176.0(3) . . . . ?
Ag1 N2 C10 C9 175.5(3) . . . . ?
N1 Ag1 N2 C6 179(61) . . . . ?
N1 Ag1 N2 C10 2(3) . . . . ?
N1 C1 C2 C3 -1.3(8) . . . . ?
N2 Ag1 N1 C1 -135(2) . . . . ?
N2 Ag1 N1 C5 47(3) . . . . ?
N2 C6 C7 C8 0.2(7) . . . . ?
C1 N1 C5 C4 -1.3(7) . . . . ?
C1 C2 C3 C4 -0.2(8) . . . . ?
C2 C3 C4 C5 1.0(8) . . . . ?
C3 C4 C5 N1 -0.2(8) . . . . ?
C5 N1 C1 C2 2.1(7) . . . . ?
C6 N2 C10 C9 -1.5(6) . . . . ?
C6 C7 C8 C9 -0.6(7) . . . . ?
C7 C8 C9 C10 0.0(7) . . . . ?
C8 C9 C10 N2 1.1(7) . . . . ?
C10 N2 C6 C7 0.8(6) . . . . ?
Cl1 C11 C12 Cl2 -61.0(5) . . . . ?

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4-Ag
_database_code_depnum_ccdc_archive 'CCDC 1045990'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C10 H10 Ag N2 +, F6 Sb -, C2 H4 Cl2'
_chemical_formula_sum            'C12 H14 Ag Cl2 F6 N2 Sb'
_chemical_formula_weight         600.77

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6882(3)
_cell_length_b                   13.8467(3)
_cell_length_c                   11.1581(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.120(3)
_cell_angle_gamma                90
_cell_volume                     1816.07(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.0(1)
_cell_measurement_reflns_used    4425
_cell_measurement_theta_min      3.7680
_cell_measurement_theta_max      28.8850

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.197
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.308
_exptl_crystal_size_mid          0.185
_exptl_crystal_size_min          0.112
_exptl_absorpt_coefficient_mu    2.914
_shelx_estimated_absorpt_T_min   0.467
_shelx_estimated_absorpt_T_max   0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88159
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            6577
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.410
_diffrn_reflns_theta_max         25.247
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3267
_reflns_number_gt                2981
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0180P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3267
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0234
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0445
_refine_ls_wR_factor_gt          0.0424
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2A C 0.1507(2) 0.34771(19) 0.3525(3) 0.0252(6) Uani 1 1 d . . . . .
H2A H 0.2065 0.3974 0.3780 0.030 Uiso 1 1 calc R U . . .
C3A C 0.0670(2) 0.3517(2) 0.2305(3) 0.0282(6) Uani 1 1 d . . . . .
H3A H 0.0650 0.4032 0.1734 0.034 Uiso 1 1 calc R U . . .
C4A C -0.0140(2) 0.27955(19) 0.1925(3) 0.0296(7) Uani 1 1 d . . . . .
H4A H -0.0727 0.2804 0.1088 0.036 Uiso 1 1 calc R U . . .
C5A C -0.0082(2) 0.2063(2) 0.2784(3) 0.0284(6) Uani 1 1 d . . . . .
H5A H -0.0633 0.1561 0.2552 0.034 Uiso 1 1 calc R U . . .
C6A C 0.0786(2) 0.20691(18) 0.3986(3) 0.0271(6) Uani 1 1 d . . . . .
H6A H 0.0830 0.1555 0.4567 0.033 Uiso 1 1 calc R U . . .
C8A C 0.4413(2) 0.1983(2) 0.8859(3) 0.0302(7) Uani 1 1 d . . . . .
H8A H 0.4319 0.1427 0.8330 0.036 Uiso 1 1 calc R U . . .
C9A C 0.5124(2) 0.1924(2) 1.0138(3) 0.0369(7) Uani 1 1 d . . . . .
H9A H 0.5510 0.1338 1.0482 0.044 Uiso 1 1 calc R U . . .
C10A C 0.5272(2) 0.2730(2) 1.0920(3) 0.0343(7) Uani 1 1 d . . . . .
H10A H 0.5758 0.2710 1.1808 0.041 Uiso 1 1 calc R U . . .
C11A C 0.4695(2) 0.3564(2) 1.0376(3) 0.0306(7) Uani 1 1 d . . . . .
H11A H 0.4787 0.4131 1.0885 0.037 Uiso 1 1 calc R U . . .
C12A C 0.3986(2) 0.3568(2) 0.9095(3) 0.0287(6) Uani 1 1 d . . . . .
H12A H 0.3579 0.4142 0.8737 0.034 Uiso 1 1 calc R U . . .
Ag1A Ag 0.27587(2) 0.28256(2) 0.63319(2) 0.03204(7) Uani 1 1 d . . . . .
N1A N 0.15709(17) 0.27677(15) 0.4368(2) 0.0242(5) Uani 1 1 d . . . . .
N7A N 0.38462(16) 0.27894(15) 0.8324(2) 0.0245(5) Uani 1 1 d . . . . .
F1C F 0.42073(13) 0.57098(13) 0.20654(18) 0.0439(5) Uani 1 1 d . . . . .
F2C F 0.10467(12) 0.55824(12) 0.04183(18) 0.0431(5) Uani 1 1 d . . . . .
F3C F 0.24848(14) 0.56295(13) 0.28361(17) 0.0410(4) Uani 1 1 d . . . . .
F4C F 0.27742(16) 0.56598(14) -0.03740(18) 0.0495(5) Uani 1 1 d . . . . .
F5C F 0.25362(14) 0.69968(12) 0.12078(19) 0.0485(5) Uani 1 1 d . . . . .
F6C F 0.26952(14) 0.42992(11) 0.12641(19) 0.0453(5) Uani 1 1 d . . . . .
Sb1C Sb 0.26292(2) 0.56502(2) 0.12261(2) 0.02043(6) Uani 1 1 d . . . . .
C1S C 0.2190(2) 0.57631(19) 0.5497(3) 0.0308(7) Uani 1 1 d . . . . .
H1S1 H 0.2373 0.6425 0.5301 0.037 Uiso 1 1 calc R U . . .
H1S2 H 0.1692 0.5461 0.4675 0.037 Uiso 1 1 calc R U . . .
C2S C 0.1567(3) 0.58180(19) 0.6394(3) 0.0346(7) Uani 1 1 d . . . . .
H2S1 H 0.0907 0.6257 0.6026 0.041 Uiso 1 1 calc R U . . .
H2S2 H 0.2076 0.6089 0.7233 0.041 Uiso 1 1 calc R U . . .
Cl1S Cl 0.34755(6) 0.50817(5) 0.61672(8) 0.03510(18) Uani 1 1 d . . . . .
Cl2S Cl 0.10784(6) 0.46515(6) 0.66520(8) 0.04166(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2A N1A 1.342(3) . ?
C2A C3A 1.377(4) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.381(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.378(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.378(4) . ?
C5A H5A 0.9500 . ?
C6A N1A 1.337(3) . ?
C6A H6A 0.9500 . ?
C8A N7A 1.341(3) . ?
C8A C9A 1.374(4) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.386(4) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.379(4) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.373(4) . ?
C11A H11A 0.9500 . ?
C12A N7A 1.349(3) . ?
C12A H12A 0.9500 . ?
Ag1A N7A 2.130(2) . ?
Ag1A N1A 2.143(2) . ?
F1C Sb1C 1.8657(15) . ?
F2C Sb1C 1.8681(15) . ?
F3C Sb1C 1.8734(17) . ?
F4C Sb1C 1.8626(18) . ?
F5C Sb1C 1.8681(16) . ?
F6C Sb1C 1.8723(16) . ?
C1S C2S 1.492(4) . ?
C1S Cl1S 1.787(3) . ?
C1S H1S1 0.9900 . ?
C1S H1S2 0.9900 . ?
C2S Cl2S 1.792(3) . ?
C2S H2S1 0.9900 . ?
C2S H2S2 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A C2A C3A 122.9(2) . . ?
N1A C2A H2A 118.6 . . ?
C3A C2A H2A 118.6 . . ?
C2A C3A C4A 118.9(3) . . ?
C2A C3A H3A 120.6 . . ?
C4A C3A H3A 120.6 . . ?
C5A C4A C3A 118.7(3) . . ?
C5A C4A H4A 120.7 . . ?
C3A C4A H4A 120.7 . . ?
C6A C5A C4A 119.1(2) . . ?
C6A C5A H5A 120.4 . . ?
C4A C5A H5A 120.4 . . ?
N1A C6A C5A 122.8(3) . . ?
N1A C6A H6A 118.6 . . ?
C5A C6A H6A 118.6 . . ?
N7A C8A C9A 123.0(3) . . ?
N7A C8A H8A 118.5 . . ?
C9A C8A H8A 118.5 . . ?
C8A C9A C10A 119.1(3) . . ?
C8A C9A H9A 120.5 . . ?
C10A C9A H9A 120.5 . . ?
C11A C10A C9A 118.3(3) . . ?
C11A C10A H10A 120.9 . . ?
C9A C10A H10A 120.9 . . ?
C12A C11A C10A 119.5(3) . . ?
C12A C11A H11A 120.2 . . ?
C10A C11A H11A 120.2 . . ?
N7A C12A C11A 122.5(3) . . ?
N7A C12A H12A 118.7 . . ?
C11A C12A H12A 118.7 . . ?
N7A Ag1A N1A 174.84(8) . . ?
C6A N1A C2A 117.7(2) . . ?
C6A N1A Ag1A 120.38(18) . . ?
C2A N1A Ag1A 121.55(17) . . ?
C8A N7A C12A 117.5(2) . . ?
C8A N7A Ag1A 120.86(19) . . ?
C12A N7A Ag1A 121.65(18) . . ?
F4C Sb1C F1C 90.35(8) . . ?
F4C Sb1C F5C 90.63(8) . . ?
F1C Sb1C F5C 90.73(8) . . ?
F4C Sb1C F2C 90.80(8) . . ?
F1C Sb1C F2C 178.80(8) . . ?
F5C Sb1C F2C 89.59(7) . . ?
F4C Sb1C F6C 90.52(8) . . ?
F1C Sb1C F6C 90.14(7) . . ?
F5C Sb1C F6C 178.55(8) . . ?
F2C Sb1C F6C 89.51(7) . . ?
F4C Sb1C F3C 179.53(8) . . ?
F1C Sb1C F3C 89.62(8) . . ?
F5C Sb1C F3C 89.84(8) . . ?
F2C Sb1C F3C 89.23(8) . . ?
F6C Sb1C F3C 89.01(8) . . ?
C2S C1S Cl1S 112.2(2) . . ?
C2S C1S H1S1 109.2 . . ?
Cl1S C1S H1S1 109.2 . . ?
C2S C1S H1S2 109.2 . . ?
Cl1S C1S H1S2 109.2 . . ?
H1S1 C1S H1S2 107.9 . . ?
C1S C2S Cl2S 111.4(2) . . ?
C1S C2S H2S1 109.4 . . ?
Cl2S C2S H2S1 109.4 . . ?
C1S C2S H2S2 109.4 . . ?
Cl2S C2S H2S2 109.4 . . ?
H2S1 C2S H2S2 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C2A C3A C4A -0.3(4) . . . . ?
C2A C3A C4A C5A 0.2(4) . . . . ?
C3A C4A C5A C6A -0.7(4) . . . . ?
C4A C5A C6A N1A 1.2(4) . . . . ?
N7A C8A C9A C10A -0.2(4) . . . . ?
C8A C9A C10A C11A -0.1(4) . . . . ?
C9A C10A C11A C12A 0.9(4) . . . . ?
C10A C11A C12A N7A -1.6(4) . . . . ?
C5A C6A N1A C2A -1.2(4) . . . . ?
C5A C6A N1A Ag1A 171.86(19) . . . . ?
C3A C2A N1A C6A 0.8(4) . . . . ?
C3A C2A N1A Ag1A -172.24(19) . . . . ?
C9A C8A N7A C12A -0.4(4) . . . . ?
C9A C8A N7A Ag1A 180.0(2) . . . . ?
C11A C12A N7A C8A 1.3(4) . . . . ?
C11A C12A N7A Ag1A -179.10(19) . . . . ?
Cl1S C1S C2S Cl2S -65.0(3) . . . . ?

_refine_diff_density_max         0.322
_refine_diff_density_min         -0.643
_refine_diff_density_rms         0.080

_shelxl_version_number           2013-4




_chemical_name_systematic        '[bis(pyridine)silver]hexafluoroantimonate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5-Ag
_database_code_depnum_ccdc_archive 'CCDC 1045991'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;
_audit_creation_date             2015-01-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.05.21 svn.r2940 for OlexSys, GUI svn.r4846)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        '[bis(pyridine)silver]triflate'
_chemical_formula_moiety         'C10 H10 Ag N2, C F3 O3 S'
_chemical_formula_sum            'C11 H10 Ag F3 N2 O3 S'
_chemical_formula_weight         415.14
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   7.9520(4)
_cell_length_b                   17.2940(6)
_cell_length_c                   10.7947(6)
_cell_angle_alpha                90
_cell_angle_beta                 95.624(2)
_cell_angle_gamma                90
_cell_volume                     1477.36(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2827
_cell_measurement_temperature    173.0
_cell_measurement_theta_max      28.283
_cell_measurement_theta_min      0.407
_shelx_estimated_absorpt_T_max   0.927
_shelx_estimated_absorpt_T_min   0.927
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.747
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.866
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            8464
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.525
_diffrn_reflns_theta_min         2.574
_diffrn_ambient_temperature      173.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2194
_reflns_number_total             3698
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction        
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.413
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3698
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0970
_refine_ls_R_factor_gt           0.0508
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0260P)²+2.0055P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1141
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Uiso: H1(0.092) H2(0.099) H3(0.104) H4(0.103) H5(0.082) H6(0.082)
 H7(0.096) H8(0.094) H9(0.096) H10(0.083)
 Fixed X: H1(0.5782) H2(0.577) H3(0.7478) H4(0.9168) H5(0.9124) H6(0.6233)
 H7(0.6098) H8(0.7155) H9(0.8384) H10(0.8444)
 Fixed Y: H1(0.862) H2(0.7385) H3(0.6449) H4(0.6785) H5(0.8037) H6(1.0167)
 H7(1.1261) H8(1.242) H9(1.2435) H10(1.1319)
 Fixed Z: H1(0.6076) H2(0.6878) H3(0.6113) H4(0.4553) H5(0.3827) H6(0.149)
 H7(0.0266) H8(0.1097) H9(0.3142) H10(0.4308)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.72628(5) 0.95992(2) 0.41146(4) 0.07611(18) Uani 1 1 d . . . . .
N1 N 0.7445(5) 0.84453(19) 0.4878(3) 0.0568(9) Uani 1 1 d . . . . .
N2 N 0.7334(5) 1.0636(2) 0.3017(4) 0.0585(9) Uani 1 1 d . . . . .
C1 C 0.6491(7) 0.8240(3) 0.5760(5) 0.0768(14) Uani 1 1 d . . . . .
H1 H 0.5782 0.8620 0.6076 0.092 Uiso 1 1 calc R . . . .
C2 C 0.6472(8) 0.7507(3) 0.6242(5) 0.0823(16) Uani 1 1 d . . . . .
H2 H 0.5770 0.7385 0.6878 0.099 Uiso 1 1 calc R . . . .
C3 C 0.7469(7) 0.6962(3) 0.5796(6) 0.0871(17) Uani 1 1 d . . . . .
H3 H 0.7478 0.6449 0.6113 0.104 Uiso 1 1 calc R . . . .
C4 C 0.8460(7) 0.7159(3) 0.4885(6) 0.0857(16) Uani 1 1 d . . . . .
H4 H 0.9168 0.6785 0.4553 0.103 Uiso 1 1 calc R . . . .
C5 C 0.8421(6) 0.7902(3) 0.4456(5) 0.0685(13) Uani 1 1 d . . . . .
H5 H 0.9124 0.8037 0.3827 0.082 Uiso 1 1 calc R . . . .
C6 C 0.6671(6) 1.0638(3) 0.1840(5) 0.0681(13) Uani 1 1 d . . . . .
H6 H 0.6233 1.0167 0.1490 0.082 Uiso 1 1 calc R . . . .
C7 C 0.6588(7) 1.1287(3) 0.1104(5) 0.0801(15) Uani 1 1 d . . . . .
H7 H 0.6098 1.1261 0.0266 0.096 Uiso 1 1 calc R . . . .
C8 C 0.7211(7) 1.1962(3) 0.1585(5) 0.0784(15) Uani 1 1 d . . . . .
H8 H 0.7155 1.2420 0.1097 0.094 Uiso 1 1 calc R . . . .
C9 C 0.7918(7) 1.1971(3) 0.2783(5) 0.0799(15) Uani 1 1 d . . . . .
H9 H 0.8384 1.2435 0.3142 0.096 Uiso 1 1 calc R . . . .
C10 C 0.7954(6) 1.1304(3) 0.3469(5) 0.0690(13) Uani 1 1 d . . . . .
H10 H 0.8444 1.1319 0.4308 0.083 Uiso 1 1 calc R . . . .
S1 S 0.28658(16) 0.92895(6) 0.29090(11) 0.0611(3) Uani 1 1 d . . . . .
C11 C 0.1727(7) 0.9894(3) 0.1740(6) 0.0814(15) Uani 1 1 d . . . . .
O1 O 0.1581(6) 0.8850(3) 0.3396(4) 0.1131(15) Uani 1 1 d . . . . .
O2 O 0.3729(5) 0.9829(2) 0.3741(3) 0.0887(11) Uani 1 1 d . . . . .
O3 O 0.4006(5) 0.8873(2) 0.2205(4) 0.1009(13) Uani 1 1 d . . . . .
F1 F 0.2709(5) 1.0247(2) 0.1037(4) 0.1206(14) Uani 1 1 d . . . . .
F2 F 0.0698(6) 0.9474(3) 0.0991(4) 0.164(2) Uani 1 1 d . . . . .
F3 F 0.0830(6) 1.0416(3) 0.2234(5) 0.1589(19) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.158(3) . ?
Ag1 N2 2.153(4) . ?
N1 C1 1.323(6) . ?
N1 C5 1.327(6) . ?
N2 C6 1.327(6) . ?
N2 C10 1.329(6) . ?
C1 C2 1.370(7) . ?
C2 C3 1.351(8) . ?
C3 C4 1.363(7) . ?
C4 C5 1.366(7) . ?
C6 C7 1.373(7) . ?
C7 C8 1.353(7) . ?
C8 C9 1.359(7) . ?
C9 C10 1.370(7) . ?
S1 C11 1.811(6) . ?
S1 O1 1.416(4) . ?
S1 O2 1.424(4) . ?
S1 O3 1.434(4) . ?
C11 F1 1.295(6) . ?
C11 F2 1.312(7) . ?
C11 F3 1.297(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 N1 167.36(14) . . ?
C1 N1 Ag1 120.1(3) . . ?
C1 N1 C5 116.9(4) . . ?
C5 N1 Ag1 122.9(3) . . ?
C6 N2 Ag1 119.9(3) . . ?
C6 N2 C10 116.6(4) . . ?
C10 N2 Ag1 123.4(3) . . ?
N1 C1 C2 123.3(5) . . ?
C3 C2 C1 118.8(5) . . ?
C2 C3 C4 118.9(5) . . ?
C3 C4 C5 118.9(5) . . ?
N1 C5 C4 123.0(5) . . ?
N2 C6 C7 123.2(5) . . ?
C8 C7 C6 119.3(5) . . ?
C7 C8 C9 118.4(5) . . ?
C8 C9 C10 119.4(5) . . ?
N2 C10 C9 123.1(5) . . ?
O1 S1 C11 103.8(3) . . ?
O1 S1 O2 116.0(3) . . ?
O1 S1 O3 116.3(3) . . ?
O2 S1 C11 103.8(3) . . ?
O2 S1 O3 111.9(3) . . ?
O3 S1 C11 102.7(3) . . ?
F1 C11 S1 113.0(4) . . ?
F1 C11 F2 106.0(6) . . ?
F1 C11 F3 107.4(5) . . ?
F2 C11 S1 110.5(4) . . ?
F3 C11 S1 111.9(5) . . ?
F3 C11 F2 107.7(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 C1 C2 176.4(4) . . . . ?
Ag1 N1 C5 C4 -175.9(4) . . . . ?
Ag1 N2 C6 C7 176.4(4) . . . . ?
Ag1 N2 C10 C9 -176.6(4) . . . . ?
N1 C1 C2 C3 -0.3(9) . . . . ?
N2 C6 C7 C8 0.2(8) . . . . ?
C1 N1 C5 C4 0.5(7) . . . . ?
C1 C2 C3 C4 0.1(9) . . . . ?
C2 C3 C4 C5 0.3(9) . . . . ?
C3 C4 C5 N1 -0.7(8) . . . . ?
C5 N1 C1 C2 0.0(8) . . . . ?
C6 N2 C10 C9 0.5(7) . . . . ?
C6 C7 C8 C9 0.8(8) . . . . ?
C7 C8 C9 C10 -1.1(8) . . . . ?
C8 C9 C10 N2 0.5(8) . . . . ?
C10 N2 C6 C7 -0.8(7) . . . . ?
O1 S1 C11 F1 -168.9(5) . . . . ?
O1 S1 C11 F2 -50.3(5) . . . . ?
O1 S1 C11 F3 69.7(5) . . . . ?
O2 S1 C11 F1 69.4(5) . . . . ?
O2 S1 C11 F2 -172.0(5) . . . . ?
O2 S1 C11 F3 -52.0(5) . . . . ?
O3 S1 C11 F1 -47.3(5) . . . . ?
O3 S1 C11 F2 71.3(5) . . . . ?
O3 S1 C11 F3 -168.7(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_6-Ag
_database_code_depnum_ccdc_archive 'CCDC 1045992'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C10 H10 Ag N2 +, C7 H7 O3 S -'
_chemical_formula_sum            'C17 H17 Ag N2 O3 S'
_chemical_formula_weight         437.25

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.8088(2)
_cell_length_b                   15.4242(3)
_cell_length_c                   11.5973(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.033(2)
_cell_angle_gamma                90
_cell_volume                     1727.76(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.0(1)
_cell_measurement_reflns_used    4645
_cell_measurement_theta_min      4.0390
_cell_measurement_theta_max      28.9390

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.681
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.238
_exptl_crystal_size_min          0.113
_exptl_absorpt_coefficient_mu    1.305
_shelx_estimated_absorpt_T_min   0.720
_shelx_estimated_absorpt_T_max   0.867
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.95579
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            6508
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0175
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.269
_diffrn_reflns_theta_max         25.245
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             3090
_reflns_number_gt                2838
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+1.0295P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3090
_refine_ls_number_parameters     218
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0214
_refine_ls_wR_factor_ref         0.0504
_refine_ls_wR_factor_gt          0.0488
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2A C 0.9411(2) 0.53390(15) 0.2761(2) 0.0311(5) Uani 1 1 d . . . . .
H2A H 1.0298 0.5401 0.2547 0.037 Uiso 1 1 calc R U . . .
C3A C 0.9217(3) 0.56335(17) 0.3844(2) 0.0416(6) Uani 1 1 d . . . . .
H3A H 0.9958 0.5898 0.4362 0.050 Uiso 1 1 calc R U . . .
C4A C 0.7936(3) 0.55392(16) 0.4168(2) 0.0411(6) Uani 1 1 d . . . . .
H4A H 0.7786 0.5726 0.4917 0.049 Uiso 1 1 calc R U . . .
C5A C 0.6889(2) 0.51718(15) 0.3392(2) 0.0335(5) Uani 1 1 d . . . . .
H5A H 0.5994 0.5105 0.3589 0.040 Uiso 1 1 calc R U . . .
C6A C 0.7148(2) 0.48997(15) 0.2321(2) 0.0302(5) Uani 1 1 d . . . . .
H6A H 0.6409 0.4651 0.1783 0.036 Uiso 1 1 calc R U . . .
C8A C 0.8467(2) 0.30234(15) -0.1647(2) 0.0312(5) Uani 1 1 d . . . . .
H8A H 0.7562 0.3262 -0.1826 0.037 Uiso 1 1 calc R U . . .
C9A C 0.8836(3) 0.23779(16) -0.2360(2) 0.0395(6) Uani 1 1 d . . . . .
H9A H 0.8192 0.2175 -0.3012 0.047 Uiso 1 1 calc R U . . .
C10A C 1.0154(3) 0.20308(15) -0.2112(2) 0.0381(6) Uani 1 1 d . . . . .
H10A H 1.0432 0.1585 -0.2587 0.046 Uiso 1 1 calc R U . . .
C11A C 1.1051(2) 0.23444(15) -0.1166(2) 0.0352(6) Uani 1 1 d . . . . .
H11A H 1.1967 0.2123 -0.0982 0.042 Uiso 1 1 calc R U . . .
C12A C 1.0615(2) 0.29835(15) -0.0482(2) 0.0325(5) Uani 1 1 d . . . . .
H12A H 1.1244 0.3190 0.0178 0.039 Uiso 1 1 calc R U . . .
N1A N 0.83931(18) 0.49686(11) 0.20003(15) 0.0250(4) Uani 1 1 d . . . . .
N7A N 0.93366(19) 0.33249(11) -0.07125(16) 0.0273(4) Uani 1 1 d . . . . .
Ag1A Ag 0.87715(2) 0.43807(2) 0.03787(2) 0.03047(7) Uani 1 1 d . . . . .
C1C C 0.6046(2) 0.63177(13) -0.14240(17) 0.0207(4) Uani 1 1 d . . . . .
C2C C 0.5861(2) 0.70774(13) -0.20695(19) 0.0258(5) Uani 1 1 d . . . . .
H2C H 0.6207 0.7123 -0.2783 0.031 Uiso 1 1 calc R U . . .
C3C C 0.5170(2) 0.77715(14) -0.1673(2) 0.0291(5) Uani 1 1 d . . . . .
H3C H 0.5057 0.8293 -0.2116 0.035 Uiso 1 1 calc R U . . .
C4C C 0.4641(2) 0.77168(14) -0.06380(19) 0.0284(5) Uani 1 1 d . . . . .
C5C C 0.4827(2) 0.69486(14) -0.00088(19) 0.0286(5) Uani 1 1 d . . . . .
H5C H 0.4465 0.6897 0.0696 0.034 Uiso 1 1 calc R U . . .
C6C C 0.5530(2) 0.62556(13) -0.03864(18) 0.0245(5) Uani 1 1 d . . . . .
H6C H 0.5658 0.5738 0.0064 0.029 Uiso 1 1 calc R U . . .
C7C C 0.3905(3) 0.84792(16) -0.0209(2) 0.0452(7) Uani 1 1 d . . . . .
H7C1 H 0.3077 0.8276 0.0075 0.068 Uiso 1 1 calc R U . . .
H7C2 H 0.3635 0.8889 -0.0854 0.068 Uiso 1 1 calc R U . . .
H7C3 H 0.4526 0.8768 0.0430 0.068 Uiso 1 1 calc R U . . .
O1C O 0.83623(15) 0.54874(9) -0.12732(14) 0.0292(3) Uani 1 1 d . . . . .
O2C O 0.68639(18) 0.55394(10) -0.31613(14) 0.0376(4) Uani 1 1 d . . . . .
O3C O 0.62568(16) 0.46536(10) -0.15861(15) 0.0352(4) Uani 1 1 d . . . . .
S1C S 0.69382(5) 0.54258(3) -0.19174(5) 0.02190(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2A N1A 1.340(3) . ?
C2A C3A 1.380(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.381(4) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.365(4) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.376(3) . ?
C5A H5A 0.9500 . ?
C6A N1A 1.342(3) . ?
C6A H6A 0.9500 . ?
C8A N7A 1.340(3) . ?
C8A C9A 1.383(3) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.383(3) . ?
C9A H9A 0.9500 . ?
C10A C11A 1.369(3) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.379(3) . ?
C11A H11A 0.9500 . ?
C12A N7A 1.344(3) . ?
C12A H12A 0.9500 . ?
N1A Ag1A 2.1772(17) . ?
N7A Ag1A 2.1920(17) . ?
Ag1A O1C 2.5450(15) . ?
Ag1A Ag1A 3.3117(4) 3_765 ?
C1C C2C 1.385(3) . ?
C1C C6C 1.388(3) . ?
C1C S1C 1.778(2) . ?
C2C C3C 1.387(3) . ?
C2C H2C 0.9500 . ?
C3C C4C 1.391(3) . ?
C3C H3C 0.9500 . ?
C4C C5C 1.387(3) . ?
C4C C7C 1.509(3) . ?
C5C C6C 1.384(3) . ?
C5C H5C 0.9500 . ?
C6C H6C 0.9500 . ?
C7C H7C1 0.9800 . ?
C7C H7C2 0.9800 . ?
C7C H7C3 0.9800 . ?
O1C S1C 1.4680(16) . ?
O2C S1C 1.4424(16) . ?
O3C S1C 1.4499(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1A C2A C3A 122.3(2) . . ?
N1A C2A H2A 118.8 . . ?
C3A C2A H2A 118.8 . . ?
C2A C3A C4A 119.3(2) . . ?
C2A C3A H3A 120.3 . . ?
C4A C3A H3A 120.3 . . ?
C5A C4A C3A 118.7(2) . . ?
C5A C4A H4A 120.7 . . ?
C3A C4A H4A 120.7 . . ?
C4A C5A C6A 119.1(2) . . ?
C4A C5A H5A 120.5 . . ?
C6A C5A H5A 120.5 . . ?
N1A C6A C5A 123.1(2) . . ?
N1A C6A H6A 118.5 . . ?
C5A C6A H6A 118.5 . . ?
N7A C8A C9A 122.5(2) . . ?
N7A C8A H8A 118.7 . . ?
C9A C8A H8A 118.7 . . ?
C8A C9A C10A 119.2(2) . . ?
C8A C9A H9A 120.4 . . ?
C10A C9A H9A 120.4 . . ?
C11A C10A C9A 118.5(2) . . ?
C11A C10A H10A 120.8 . . ?
C9A C10A H10A 120.8 . . ?
C10A C11A C12A 119.6(2) . . ?
C10A C11A H11A 120.2 . . ?
C12A C11A H11A 120.2 . . ?
N7A C12A C11A 122.5(2) . . ?
N7A C12A H12A 118.7 . . ?
C11A C12A H12A 118.7 . . ?
C2A N1A C6A 117.50(19) . . ?
C2A N1A Ag1A 121.78(14) . . ?
C6A N1A Ag1A 120.45(15) . . ?
C8A N7A C12A 117.77(19) . . ?
C8A N7A Ag1A 122.35(15) . . ?
C12A N7A Ag1A 119.82(15) . . ?
N1A Ag1A N7A 155.01(7) . . ?
N1A Ag1A O1C 110.03(6) . . ?
N7A Ag1A O1C 94.95(6) . . ?
N1A Ag1A Ag1A 103.31(5) . 3_765 ?
N7A Ag1A Ag1A 90.38(5) . 3_765 ?
O1C Ag1A Ag1A 55.95(3) . 3_765 ?
C2C C1C C6C 119.58(19) . . ?
C2C C1C S1C 120.41(16) . . ?
C6C C1C S1C 120.01(15) . . ?
C1C C2C C3C 120.0(2) . . ?
C1C C2C H2C 120.0 . . ?
C3C C2C H2C 120.0 . . ?
C2C C3C C4C 121.1(2) . . ?
C2C C3C H3C 119.5 . . ?
C4C C3C H3C 119.5 . . ?
C5C C4C C3C 118.1(2) . . ?
C5C C4C C7C 121.3(2) . . ?
C3C C4C C7C 120.6(2) . . ?
C6C C5C C4C 121.4(2) . . ?
C6C C5C H5C 119.3 . . ?
C4C C5C H5C 119.3 . . ?
C5C C6C C1C 119.88(19) . . ?
C5C C6C H6C 120.1 . . ?
C1C C6C H6C 120.1 . . ?
C4C C7C H7C1 109.5 . . ?
C4C C7C H7C2 109.5 . . ?
H7C1 C7C H7C2 109.5 . . ?
C4C C7C H7C3 109.5 . . ?
H7C1 C7C H7C3 109.5 . . ?
H7C2 C7C H7C3 109.5 . . ?
S1C O1C Ag1A 110.55(8) . . ?
O2C S1C O3C 114.80(10) . . ?
O2C S1C O1C 112.27(10) . . ?
O3C S1C O1C 111.10(10) . . ?
O2C S1C C1C 106.62(9) . . ?
O3C S1C C1C 105.96(9) . . ?
O1C S1C C1C 105.31(9) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1A C2A C3A C4A 0.6(4) . . . . ?
C2A C3A C4A C5A -1.3(4) . . . . ?
C3A C4A C5A C6A 0.7(4) . . . . ?
C4A C5A C6A N1A 0.8(4) . . . . ?
N7A C8A C9A C10A -0.5(4) . . . . ?
C8A C9A C10A C11A -0.2(4) . . . . ?
C9A C10A C11A C12A 0.9(4) . . . . ?
C10A C11A C12A N7A -0.8(4) . . . . ?
C3A C2A N1A C6A 0.8(3) . . . . ?
C3A C2A N1A Ag1A -173.15(19) . . . . ?
C5A C6A N1A C2A -1.5(3) . . . . ?
C5A C6A N1A Ag1A 172.54(17) . . . . ?
C9A C8A N7A C12A 0.6(3) . . . . ?
C9A C8A N7A Ag1A 177.75(18) . . . . ?
C11A C12A N7A C8A 0.0(3) . . . . ?
C11A C12A N7A Ag1A -177.17(17) . . . . ?
C6C C1C C2C C3C 0.4(3) . . . . ?
S1C C1C C2C C3C -179.63(16) . . . . ?
C1C C2C C3C C4C -0.7(3) . . . . ?
C2C C3C C4C C5C 0.2(3) . . . . ?
C2C C3C C4C C7C 179.3(2) . . . . ?
C3C C4C C5C C6C 0.6(3) . . . . ?
C7C C4C C5C C6C -178.5(2) . . . . ?
C4C C5C C6C C1C -0.9(3) . . . . ?
C2C C1C C6C C5C 0.4(3) . . . . ?
S1C C1C C6C C5C -179.54(16) . . . . ?
Ag1A O1C S1C O2C -141.19(8) . . . . ?
Ag1A O1C S1C O3C -11.10(11) . . . . ?
Ag1A O1C S1C C1C 103.19(9) . . . . ?
C2C C1C S1C O2C -21.8(2) . . . . ?
C6C C1C S1C O2C 158.12(17) . . . . ?
C2C C1C S1C O3C -144.58(17) . . . . ?
C6C C1C S1C O3C 35.38(19) . . . . ?
C2C C1C S1C O1C 97.61(18) . . . . ?
C6C C1C S1C O1C -82.43(18) . . . . ?

_refine_diff_density_max         0.416
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.054

_shelxl_version_number           2013-4




_chemical_name_systematic        '[bis(pyridine)silver]tosylate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7-Ag
_database_code_depnum_ccdc_archive 'CCDC 1045993'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_date             2015-01-22T20:13:43-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        '[bis(pyridine)silver]nitrate'
_chemical_formula_moiety         'C15 H15 Ag2 N5 O6'
_chemical_formula_sum            'C15 H15 Ag2 N5 O6'
_chemical_formula_weight         577.06

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.4958(3)
_cell_length_b                   10.0405(5)
_cell_length_c                   12.7988(6)
_cell_angle_alpha                82.991(4)
_cell_angle_beta                 83.259(4)
_cell_angle_gamma                76.743(4)
_cell_volume                     926.59(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    170.0(1)
_cell_measurement_reflns_used    3239
_cell_measurement_theta_min      2.496
_cell_measurement_theta_max      28.657

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.06
_exptl_crystal_density_diffrn    2.068
_exptl_crystal_F_000             564

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
        (compiled Feb  1 2013,16:14:44)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.87221
_exptl_absorpt_correction_T_max  1.00000

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      170.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 16.0107
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0153
_diffrn_reflns_number            5220
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.094
_diffrn_reflns_theta_max         25.497
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.993
_reflns_number_total             3424
_reflns_number_gt                3010
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'CrysAlisPro, Agilent Technologies, 2013'
_computing_cell_refinement       'CrysAlisPro, Agilent Technologies, 2013'
_computing_data_reduction        'CrysAlisPro, Agilent Technologies, 2013'
_computing_structure_solution    'SIR-2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0269P)²+0.3702P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3424
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0280
_refine_ls_wR_factor_ref         0.0657
_refine_ls_wR_factor_gt          0.0607
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.080

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.21093(4) 0.58769(2) 0.58565(2) 0.03980(10) Uani 1 d . .
N1 N 0.2027(4) 0.4078(3) 0.6948(2) 0.0306(6) Uani 1 d . .
N2 N 0.2124(4) 0.7811(2) 0.4928(2) 0.0316(6) Uani 1 d . .
C1 C 0.0803(5) 0.4089(3) 0.7800(3) 0.0348(8) Uani 1 d . .
H1 H -0.001 0.4935 0.7946 0.042 Uiso 1 calc . .
C2 C 0.0671(5) 0.2928(4) 0.8473(3) 0.0404(8) Uani 1 d . .
H2 H -0.0195 0.298 0.9079 0.049 Uiso 1 calc . .
C3 C 0.1807(5) 0.1699(4) 0.8254(3) 0.0436(9) Uani 1 d . .
H3 H 0.1726 0.0882 0.8699 0.052 Uiso 1 calc . .
C4 C 0.3064(5) 0.1667(3) 0.7382(3) 0.0442(9) Uani 1 d . .
H4 H 0.3861 0.0824 0.7214 0.053 Uiso 1 calc . .
C5 C 0.3164(5) 0.2869(3) 0.6751(3) 0.0368(8) Uani 1 d . .
H5 H 0.4061 0.2843 0.616 0.044 Uiso 1 calc . .
C6 C 0.2722(5) 0.8842(3) 0.5251(3) 0.0366(8) Uani 1 d . .
H6 H 0.3223 0.8707 0.5914 0.044 Uiso 1 calc . .
C7 C 0.2633(5) 1.0088(3) 0.4653(3) 0.0410(9) Uani 1 d . .
H7 H 0.3069 1.0797 0.4903 0.049 Uiso 1 calc . .
C8 C 0.1915(5) 1.0302(3) 0.3697(3) 0.0387(8) Uani 1 d . .
H8 H 0.184 1.1156 0.3275 0.046 Uiso 1 calc . .
C9 C 0.1304(5) 0.9250(3) 0.3361(3) 0.0392(8) Uani 1 d . .
H9 H 0.0807 0.9365 0.2698 0.047 Uiso 1 calc . .
C10 C 0.1419(5) 0.8033(3) 0.3992(3) 0.0370(8) Uani 1 d . .
H10 H 0.098 0.7316 0.3755 0.044 Uiso 1 calc . .
Ag2 Ag 0.41568(4) 0.59006(3) 0.78740(2) 0.04224(10) Uani 1 d . .
N3 N 0.4575(4) 0.3975(3) 0.9006(2) 0.0321(6) Uani 1 d . .
C11 C 0.5962(5) 0.2885(3) 0.8830(3) 0.0411(8) Uani 1 d . .
H11 H 0.6757 0.2933 0.8198 0.049 Uiso 1 calc . .
C12 C 0.6290(5) 0.1714(4) 0.9511(3) 0.0505(10) Uani 1 d . .
H12 H 0.7296 0.0974 0.9358 0.061 Uiso 1 calc . .
C13 C 0.5125(6) 0.1631(4) 1.0426(3) 0.0488(10) Uani 1 d . .
H13 H 0.5317 0.083 1.0913 0.059 Uiso 1 calc . .
C14 C 0.3677(5) 0.2729(3) 1.0625(3) 0.0398(8) Uani 1 d . .
H14 H 0.2846 0.2692 1.1242 0.048 Uiso 1 calc . .
C15 C 0.3472(5) 0.3878(3) 0.9903(3) 0.0338(7) Uani 1 d . .
H15 H 0.2497 0.4642 1.0049 0.041 Uiso 1 calc . .
N4 N 0.7102(4) 0.6059(3) 0.6149(2) 0.0356(6) Uani 1 d . .
O1 O 0.6606(5) 0.6801(3) 0.6878(2) 0.0741(10) Uani 1 d . .
O2 O 0.6240(4) 0.5154(3) 0.6106(2) 0.0655(9) Uani 1 d . .
O3 O 0.8377(4) 0.6228(3) 0.5481(2) 0.0613(8) Uani 1 d . .
N5 N 0.0980(4) 0.7985(3) 0.8584(2) 0.0353(6) Uani 1 d . .
O4 O 0.2189(4) 0.8201(3) 0.7853(2) 0.0499(7) Uani 1 d . .
O5 O 0.0985(4) 0.6775(2) 0.8953(2) 0.0538(7) Uani 1 d . .
O6 O -0.0161(3) 0.8958(2) 0.8938(2) 0.0475(7) Uani 1 d . .


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N2 2.152(2) . ?
Ag1 N1 2.152(2) . ?
Ag1 Ag2 3.1600(4) . ?
N1 C1 1.340(4) . ?
N1 C5 1.346(4) . ?
N2 C10 1.339(4) . ?
N2 C6 1.343(4) . ?
C1 C2 1.378(5) . ?
C1 H1 0.95 . ?
C2 C3 1.368(5) . ?
C2 H2 0.95 . ?
C3 C4 1.373(5) . ?
C3 H3 0.95 . ?
C4 C5 1.379(5) . ?
C4 H4 0.95 . ?
C5 H5 0.95 . ?
C6 C7 1.378(4) . ?
C6 H6 0.95 . ?
C7 C8 1.368(5) . ?
C7 H7 0.95 . ?
C8 C9 1.374(4) . ?
C8 H8 0.95 . ?
C9 C10 1.372(5) . ?
C9 H9 0.95 . ?
C10 H10 0.95 . ?
Ag2 N3 2.255(3) . ?
Ag2 O1 2.397(3) . ?
Ag2 O4 2.437(3) . ?
N3 C15 1.341(4) . ?
N3 C11 1.346(4) . ?
C11 C12 1.367(5) . ?
C11 H11 0.95 . ?
C12 C13 1.383(6) . ?
C12 H12 0.95 . ?
C13 C14 1.383(5) . ?
C13 H13 0.95 . ?
C14 C15 1.378(5) . ?
C14 H14 0.95 . ?
C15 H15 0.95 . ?
N4 O1 1.234(4) . ?
N4 O3 1.233(4) . ?
N4 O2 1.240(3) . ?
N5 O6 1.235(3) . ?
N5 O5 1.248(3) . ?
N5 O4 1.259(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 Ag1 N1 173.19(10) . . ?
N2 Ag1 Ag2 106.45(7) . . ?
N1 Ag1 Ag2 68.45(7) . . ?
C1 N1 C5 117.7(3) . . ?
C1 N1 Ag1 122.3(2) . . ?
C5 N1 Ag1 119.9(2) . . ?
C10 N2 C6 117.6(3) . . ?
C10 N2 Ag1 118.4(2) . . ?
C6 N2 Ag1 123.9(2) . . ?
N1 C1 C2 122.9(3) . . ?
N1 C1 H1 118.6 . . ?
C2 C1 H1 118.6 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 119.5(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.0(3) . . ?
N1 C5 H5 119 . . ?
C4 C5 H5 119 . . ?
N2 C6 C7 122.1(3) . . ?
N2 C6 H6 119 . . ?
C7 C6 H6 119 . . ?
C8 C7 C6 119.8(3) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
C10 C9 C8 119.4(3) . . ?
C10 C9 H9 120.3 . . ?
C8 C9 H9 120.3 . . ?
N2 C10 C9 122.7(3) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
N3 Ag2 O1 124.28(11) . . ?
N3 Ag2 O4 136.46(9) . . ?
O1 Ag2 O4 90.66(10) . . ?
N3 Ag2 Ag1 117.13(7) . . ?
O1 Ag2 Ag1 93.66(8) . . ?
O4 Ag2 Ag1 81.07(6) . . ?
C15 N3 C11 116.9(3) . . ?
C15 N3 Ag2 121.2(2) . . ?
C11 N3 Ag2 121.9(2) . . ?
N3 C11 C12 123.7(4) . . ?
N3 C11 H11 118.2 . . ?
C12 C11 H11 118.2 . . ?
C11 C12 C13 118.5(4) . . ?
C11 C12 H12 120.8 . . ?
C13 C12 H12 120.8 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 118.3(4) . . ?
C15 C14 H14 120.9 . . ?
C13 C14 H14 120.9 . . ?
N3 C15 C14 123.5(3) . . ?
N3 C15 H15 118.3 . . ?
C14 C15 H15 118.3 . . ?
O1 N4 O3 121.5(3) . . ?
O1 N4 O2 117.1(3) . . ?
O3 N4 O2 121.4(3) . . ?
N4 O1 Ag2 104.1(2) . . ?
O6 N5 O5 121.0(3) . . ?
O6 N5 O4 120.3(3) . . ?
O5 N5 O4 118.6(3) . . ?
N5 O4 Ag2 99.59(18) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 N1 C1 C2 0.1(5) . . . . ?
Ag1 N1 C1 C2 176.4(2) . . . . ?
N1 C1 C2 C3 -1.5(5) . . . . ?
C1 C2 C3 C4 1.2(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C1 N1 C5 C4 1.5(5) . . . . ?
Ag1 N1 C5 C4 -174.9(3) . . . . ?
C3 C4 C5 N1 -1.8(5) . . . . ?
C10 N2 C6 C7 -0.2(5) . . . . ?
Ag1 N2 C6 C7 -177.1(3) . . . . ?
N2 C6 C7 C8 0.1(5) . . . . ?
C6 C7 C8 C9 -0.2(5) . . . . ?
C7 C8 C9 C10 0.5(5) . . . . ?
C6 N2 C10 C9 0.5(5) . . . . ?
Ag1 N2 C10 C9 177.6(3) . . . . ?
C8 C9 C10 N2 -0.7(6) . . . . ?
C15 N3 C11 C12 -0.2(5) . . . . ?
Ag2 N3 C11 C12 178.2(3) . . . . ?
N3 C11 C12 C13 0.8(6) . . . . ?
C11 C12 C13 C14 -0.1(6) . . . . ?
C12 C13 C14 C15 -1.0(5) . . . . ?
C11 N3 C15 C14 -1.1(5) . . . . ?
Ag2 N3 C15 C14 -179.5(3) . . . . ?
C13 C14 C15 N3 1.7(5) . . . . ?
O3 N4 O1 Ag2 -179.2(3) . . . . ?
O2 N4 O1 Ag2 2.2(4) . . . . ?
O6 N5 O4 Ag2 169.3(3) . . . . ?
O5 N5 O4 Ag2 -9.3(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_7-Ag_2
_database_code_depnum_ccdc_archive 'CCDC 1045994'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_formula_moiety         'C10 H10 Ag N2 +, N O3 -, H2 O'
_chemical_formula_sum            'C10 H12 Ag N3 O4'
_chemical_formula_weight         346.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 2/a'
_space_group_name_Hall           '-I 2ya'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   5.7265(2)
_cell_length_b                   14.7681(6)
_cell_length_c                   14.6482(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.590(4)
_cell_angle_gamma                90
_cell_volume                     1230.61(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    173.0(1)
_cell_measurement_reflns_used    2046
_cell_measurement_theta_min      4.4240
_cell_measurement_theta_max      29.1150

_exptl_crystal_description       rod
_exptl_crystal_colour            colourless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.505
_exptl_crystal_size_mid          0.159
_exptl_crystal_size_min          0.140
_exptl_absorpt_coefficient_mu    1.648
_shelx_estimated_absorpt_T_min   0.490
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.74668
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      173.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_reflns_number            2263
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_av_R_equivalents  0.0145
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.838
_diffrn_reflns_theta_max         25.239
_diffrn_reflns_theta_full        25.250
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             1111
_reflns_number_gt                1056
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2008)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

_refine_special_details          
;
 DFIX and DANG restraints were applied to the water molecule to ensure
 reasonable geometry.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0179P)²+0.3587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_number_reflns         1111
_refine_ls_number_parameters     88
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0195
_refine_ls_R_factor_gt           0.0179
_refine_ls_wR_factor_ref         0.0415
_refine_ls_wR_factor_gt          0.0404
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.095
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

# start Validation Reply Form
_vrf_PLAT780_7-Ag_2              
;
PROBLEM: Coordinates do not Form a Properly Connected Set     Please Do ! 
RESPONSE: A mistake by CheckCIF.
;
# end Validation Reply Form

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N 0.7385(3) 0.38159(10) 0.35124(12) 0.0281(4) Uani 1 1 d . . . . .
C2A C 0.5549(4) 0.34651(14) 0.29754(14) 0.0288(5) Uani 1 1 d . . . . .
H2A H 0.4244 0.3249 0.3258 0.035 Uiso 1 1 calc R U . . .
C3A C 0.5469(4) 0.34044(14) 0.20346(15) 0.0320(5) Uani 1 1 d . . . . .
H3A H 0.4135 0.3152 0.1679 0.038 Uiso 1 1 calc R U . . .
C4A C 0.7351(4) 0.37159(14) 0.16160(16) 0.0353(5) Uani 1 1 d . . . . .
H4A H 0.7350 0.3676 0.0969 0.042 Uiso 1 1 calc R U . . .
C5A C 0.9235(4) 0.40870(15) 0.21593(16) 0.0369(5) Uani 1 1 d . . . . .
H5A H 1.0547 0.4314 0.1889 0.044 Uiso 1 1 calc R U . . .
C6A C 0.9200(4) 0.41255(14) 0.30937(15) 0.0321(5) Uani 1 1 d . . . . .
H6A H 1.0512 0.4381 0.3460 0.039 Uiso 1 1 calc R U . . .
Ag1A Ag 0.7500 0.37369(2) 0.5000 0.03306(10) Uani 1 2 d S T P . .
N1B N 0.2500 0.27244(17) 0.5000 0.0285(5) Uani 1 2 d S T P . .
O1B O 0.2500 0.35672(14) 0.5000 0.0395(5) Uani 1 2 d S T P . .
O2B O 0.0768(3) 0.22976(10) 0.52295(10) 0.0400(4) Uani 1 1 d . . . . .
O1W O 0.2500 0.03422(17) 0.5000 0.0832(11) Uani 1 2 d DS T P . .
H1W H 0.2500 0.09110(19) 0.5000 0.125 Uiso 1 2 d DS U P . .
H2W H 0.387(3) 0.0154(3) 0.517(5) 0.125 Uiso 0.5 1 d D U P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C2A 1.343(3) . ?
N1A C6A 1.346(3) . ?
N1A Ag1A 2.1757(18) . ?
C2A C3A 1.376(3) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.379(3) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.378(3) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.372(3) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
Ag1A N1A 2.1756(18) 2_656 ?
N1B O1B 1.245(3) . ?
N1B O2B 1.2532(18) 2_556 ?
N1B O2B 1.2533(18) . ?
O1W H1W 0.8400(10) . ?
O1W H2W 0.8399(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2A N1A C6A 117.25(18) . . ?
C2A N1A Ag1A 119.84(14) . . ?
C6A N1A Ag1A 122.58(14) . . ?
N1A C2A C3A 123.06(19) . . ?
N1A C2A H2A 118.5 . . ?
C3A C2A H2A 118.5 . . ?
C2A C3A C4A 119.0(2) . . ?
C2A C3A H3A 120.5 . . ?
C4A C3A H3A 120.5 . . ?
C5A C4A C3A 118.4(2) . . ?
C5A C4A H4A 120.8 . . ?
C3A C4A H4A 120.8 . . ?
C6A C5A C4A 119.5(2) . . ?
C6A C5A H5A 120.2 . . ?
C4A C5A H5A 120.2 . . ?
N1A C6A C5A 122.73(19) . . ?
N1A C6A H6A 118.6 . . ?
C5A C6A H6A 118.6 . . ?
N1A Ag1A N1A 173.85(8) 2_656 . ?
O1B N1B O2B 120.19(12) . 2_556 ?
O1B N1B O2B 120.19(12) . . ?
O2B N1B O2B 119.6(2) 2_556 . ?
H1W O1W H2W 109.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6A N1A C2A C3A 0.6(3) . . . . ?
Ag1A N1A C2A C3A -172.96(15) . . . . ?
N1A C2A C3A C4A 0.0(3) . . . . ?
C2A C3A C4A C5A -0.8(3) . . . . ?
C3A C4A C5A C6A 0.8(3) . . . . ?
C2A N1A C6A C5A -0.5(3) . . . . ?
Ag1A N1A C6A C5A 172.86(16) . . . . ?
C4A C5A C6A N1A -0.2(3) . . . . ?

_refine_diff_density_max         0.217
_refine_diff_density_min         -0.357
_refine_diff_density_rms         0.053

_shelxl_version_number           2013-4




_chemical_name_systematic        '[bis(pyridine)silver]nitrate'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12-Ag
_database_code_depnum_ccdc_archive 'CCDC 1045995'
_audit_update_record             
;
2015-03-23 deposited with the CCDC.
2015-04-20 downloaded from the CCDC.
;

_audit_creation_date             2014-05-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
'[(1,2-bis(pyridin-2-ylethynyl)benzene)silver]nitrate '
_chemical_formula_moiety         'C20 H12 Ag N2, 2.5(C H2 Cl2), N O3'
_chemical_formula_sum            'C22.50 H17 Ag Cl5 N3 O3'
_chemical_formula_weight         662.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C25 H20 N4 Ag1 O3 Cl4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.2198(3)
_cell_length_b                   13.3083(5)
_cell_length_c                   14.6862(5)
_cell_angle_alpha                116.693(4)
_cell_angle_beta                 90.960(3)
_cell_angle_gamma                90.319(3)
_cell_volume                     1260.39(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7054
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      73.8440
_cell_measurement_theta_min      3.7420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.562
_exptl_absorpt_correction_T_max  0.440
_exptl_absorpt_correction_T_min  0.241
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             658
_exptl_crystal_size_max          0.2855
_exptl_crystal_size_mid          0.2568
_exptl_crystal_size_min          0.1696
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9133
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        66.750
_diffrn_reflns_theta_max         66.747
_diffrn_reflns_theta_min         3.369
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1977
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.1245834000
_diffrn_orient_matrix_UB_12      -0.0698770000
_diffrn_orient_matrix_UB_13      0.0354436000
_diffrn_orient_matrix_UB_21      -0.0731939000
_diffrn_orient_matrix_UB_22      -0.1088839000
_diffrn_orient_matrix_UB_23      -0.0899960000
_diffrn_orient_matrix_UB_31      0.1570855000
_diffrn_orient_matrix_UB_32      0.0072618000
_diffrn_orient_matrix_UB_33      -0.0666080000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4251
_reflns_number_total             4436
_reflns_odcompleteness_completeness 99.07
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.263
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0406
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0638P)²+2.1264P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1067
_refine_ls_wR_factor_ref         0.1081
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H22A,H22B} of C22, {H21A,H21B} of C21
 At 1.5 times of:
  {H23A,H23B} of C23
2. Others
 Fixed Sof: C23(0.5) H23A(0.5) H23B(0.5)
3.a Riding coordinates:
 C23(H23A,H23B)
3.b Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B), C21(H21A,H21B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C20(H20)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ag1 Ag 0.38155(4) 0.73043(2) 0.85321(2) 0.01630(12) Uani 1 1 d . . . . .
N1 N 0.4620(4) 0.7421(2) 1.0007(2) 0.0103(6) Uani 1 1 d . . . . .
N2 N 0.3558(4) 0.7470(3) 0.7126(2) 0.0141(6) Uani 1 1 d . . . . .
C1 C 0.4428(4) 0.8370(3) 1.0897(3) 0.0114(7) Uani 1 1 d . . . . .
C2 C 0.5049(5) 0.8439(3) 1.1816(3) 0.0153(7) Uani 1 1 d . . . . .
H2 H 0.4890 0.9111 1.2428 0.018 Uiso 1 1 calc R . . . .
C3 C 0.5907(5) 0.7525(3) 1.1847(3) 0.0183(8) Uani 1 1 d . . . . .
H3 H 0.6343 0.7557 1.2474 0.022 Uiso 1 1 calc R . . . .
C4 C 0.6110(5) 0.6559(3) 1.0935(3) 0.0170(8) Uani 1 1 d . . . . .
H4 H 0.6699 0.5919 1.0926 0.020 Uiso 1 1 calc R . . . .
C5 C 0.5452(5) 0.6541(3) 1.0046(3) 0.0144(7) Uani 1 1 d . . . . .
H5 H 0.5592 0.5873 0.9428 0.017 Uiso 1 1 calc R . . . .
C6 C 0.3594(5) 0.9313(3) 1.0834(3) 0.0119(7) Uani 1 1 d . . . . .
C7 C 0.2927(5) 1.0122(3) 1.0801(3) 0.0122(7) Uani 1 1 d . . . . .
C8 C 0.2075(4) 1.1070(3) 1.0758(3) 0.0109(7) Uani 1 1 d . . . . .
C9 C 0.1484(4) 1.1015(3) 0.9817(3) 0.0113(7) Uani 1 1 d . . . . .
C10 C 0.0588(5) 1.1931(3) 0.9791(3) 0.0144(7) Uani 1 1 d . . . . .
H10 H 0.0176 1.1890 0.9157 0.017 Uiso 1 1 calc R . . . .
C11 C 0.0301(5) 1.2897(3) 1.0686(3) 0.0175(8) Uani 1 1 d . . . . .
H11 H -0.0314 1.3516 1.0665 0.021 Uiso 1 1 calc R . . . .
C12 C 0.0908(5) 1.2965(3) 1.1615(3) 0.0178(8) Uani 1 1 d . . . . .
H12 H 0.0723 1.3634 1.2226 0.021 Uiso 1 1 calc R . . . .
C13 C 0.1783(5) 1.2061(3) 1.1653(3) 0.0155(7) Uani 1 1 d . . . . .
H13 H 0.2188 1.2112 1.2291 0.019 Uiso 1 1 calc R . . . .
C14 C 0.1853(4) 1.0047(3) 0.8883(3) 0.0112(7) Uani 1 1 d . . . . .
C15 C 0.2251(5) 0.9272(3) 0.8089(3) 0.0128(7) Uani 1 1 d . . . . .
C16 C 0.2861(5) 0.8412(3) 0.7131(3) 0.0128(7) Uani 1 1 d . . . . .
C17 C 0.2789(5) 0.8566(3) 0.6254(3) 0.0179(8) Uani 1 1 d . . . . .
H17 H 0.2303 0.9239 0.6277 0.022 Uiso 1 1 calc R . . . .
C18 C 0.3429(5) 0.7734(4) 0.5350(3) 0.0220(8) Uani 1 1 d . . . . .
H18 H 0.3386 0.7824 0.4744 0.026 Uiso 1 1 calc R . . . .
C19 C 0.4131(6) 0.6769(4) 0.5344(3) 0.0239(9) Uani 1 1 d . . . . .
H19 H 0.4579 0.6183 0.4733 0.029 Uiso 1 1 calc R . . . .
C20 C 0.4173(6) 0.6666(3) 0.6243(3) 0.0205(8) Uani 1 1 d . . . . .
H20 H 0.4658 0.5999 0.6233 0.025 Uiso 1 1 calc R . . . .
Cl3 Cl 0.19655(14) 0.08622(9) 0.34713(7) 0.0263(2) Uani 1 1 d . . . . .
Cl4 Cl 0.28974(18) 0.06163(10) 0.52915(9) 0.0382(3) Uani 1 1 d . . . . .
C22 C 0.1767(6) 0.1440(4) 0.4808(3) 0.0240(9) Uani 1 1 d . . . . .
H22A H 0.2310 0.2209 0.5130 0.029 Uiso 1 1 calc R . . . .
H22B H 0.0440 0.1494 0.4982 0.029 Uiso 1 1 calc R . . . .
Cl1 Cl 0.11176(15) 0.79254(9) 0.30224(8) 0.0307(2) Uani 1 1 d . . . . .
Cl2 Cl 0.11909(14) 0.58887(8) 0.10958(7) 0.0255(2) Uani 1 1 d . . . . .
C21 C 0.1157(6) 0.6438(3) 0.2436(3) 0.0236(9) Uani 1 1 d . . . . .
H21A H 0.2269 0.6188 0.2677 0.028 Uiso 1 1 calc R . . . .
H21B H 0.0049 0.6146 0.2633 0.028 Uiso 1 1 calc R . . . .
O1 O 0.2495(5) 0.5213(3) 0.7807(3) 0.0391(9) Uani 1 1 d . . . . .
O2 O 0.5319(4) 0.5059(3) 0.7327(3) 0.0320(7) Uani 1 1 d . . . . .
O3 O 0.3446(6) 0.3629(3) 0.6664(2) 0.0397(9) Uani 1 1 d . . . . .
N3 N 0.3755(5) 0.4631(3) 0.7261(3) 0.0199(7) Uani 1 1 d . . . . .
Cl5 Cl -0.0970(2) 0.60595(12) 0.55089(13) 0.0577(4) Uani 1 1 d . . . . .
C23 C -0.0124(14) 0.4883(8) 0.5602(7) 0.034(2) Uani 0.5 1 d . . P . .
H23A H -0.0954 0.4577 0.6007 0.050 Uiso 0.5 1 d R . P . .
H23B H 0.1100 0.5060 0.5960 0.050 Uiso 0.5 1 d R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ag1 N1 2.169(3) . ?
Ag1 N2 2.177(3) . ?
N1 C1 1.359(5) . ?
N1 C5 1.343(5) . ?
N2 C16 1.351(5) . ?
N2 C20 1.342(5) . ?
C1 C2 1.379(5) . ?
C1 C6 1.434(5) . ?
C2 C3 1.387(5) . ?
C3 C4 1.389(6) . ?
C4 C5 1.371(6) . ?
C6 C7 1.202(5) . ?
C7 C8 1.434(5) . ?
C8 C9 1.408(5) . ?
C8 C13 1.402(5) . ?
C9 C10 1.399(5) . ?
C9 C14 1.428(5) . ?
C10 C11 1.386(5) . ?
C11 C12 1.389(6) . ?
C12 C13 1.385(5) . ?
C14 C15 1.200(5) . ?
C15 C16 1.436(5) . ?
C16 C17 1.392(5) . ?
C17 C18 1.381(6) . ?
C18 C19 1.380(6) . ?
C19 C20 1.386(6) . ?
Cl3 C22 1.766(4) . ?
Cl4 C22 1.750(4) . ?
Cl1 C21 1.770(4) . ?
Cl2 C21 1.766(4) . ?
O1 N3 1.243(5) . ?
O2 N3 1.245(5) . ?
O3 N3 1.240(5) . ?
Cl5 C23 1.745(10) . ?
Cl5 C23 1.753(9) 2_566 ?
C23 Cl5 1.753(9) 2_566 ?
C23 C23 1.94(2) 2_566 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ag1 N2 166.27(11) . . ?
C1 N1 Ag1 123.2(2) . . ?
C5 N1 Ag1 118.9(2) . . ?
C5 N1 C1 117.8(3) . . ?
C16 N2 Ag1 120.7(2) . . ?
C20 N2 Ag1 121.0(3) . . ?
C20 N2 C16 118.2(3) . . ?
N1 C1 C2 121.8(3) . . ?
N1 C1 C6 116.9(3) . . ?
C2 C1 C6 121.2(3) . . ?
C1 C2 C3 119.8(4) . . ?
C2 C3 C4 118.1(4) . . ?
C5 C4 C3 119.3(3) . . ?
N1 C5 C4 123.1(3) . . ?
C7 C6 C1 178.2(4) . . ?
C6 C7 C8 178.2(4) . . ?
C9 C8 C7 120.6(3) . . ?
C13 C8 C7 120.5(3) . . ?
C13 C8 C9 118.9(3) . . ?
C8 C9 C14 120.6(3) . . ?
C10 C9 C8 119.9(3) . . ?
C10 C9 C14 119.4(3) . . ?
C11 C10 C9 120.1(4) . . ?
C10 C11 C12 120.3(3) . . ?
C13 C12 C11 120.2(4) . . ?
C12 C13 C8 120.6(4) . . ?
C15 C14 C9 175.9(4) . . ?
C14 C15 C16 174.6(4) . . ?
N2 C16 C15 117.3(3) . . ?
N2 C16 C17 121.7(3) . . ?
C17 C16 C15 121.0(3) . . ?
C18 C17 C16 119.5(4) . . ?
C19 C18 C17 118.7(4) . . ?
C18 C19 C20 119.1(4) . . ?
N2 C20 C19 122.7(4) . . ?
Cl4 C22 Cl3 111.4(2) . . ?
Cl2 C21 Cl1 110.8(2) . . ?
O1 N3 O2 119.5(3) . . ?
O3 N3 O1 119.7(4) . . ?
O3 N3 O2 120.7(4) . . ?
C23 Cl5 C23 67.4(6) . 2_566 ?
Cl5 C23 Cl5 112.6(6) . 2_566 ?
Cl5 C23 C23 56.1(4) 2_566 2_566 ?
Cl5 C23 C23 56.5(5) . 2_566 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ag1 N1 C1 C2 -176.2(2) . . . . ?
Ag1 N1 C1 C6 2.0(4) . . . . ?
Ag1 N1 C5 C4 176.0(3) . . . . ?
Ag1 N2 C16 C15 -2.0(4) . . . . ?
Ag1 N2 C16 C17 176.0(3) . . . . ?
Ag1 N2 C20 C19 -176.2(3) . . . . ?
N1 C1 C2 C3 0.4(5) . . . . ?
N2 C16 C17 C18 0.5(5) . . . . ?
C1 N1 C5 C4 -0.1(5) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -0.4(5) . . . . ?
C3 C4 C5 N1 0.5(5) . . . . ?
C5 N1 C1 C2 -0.3(5) . . . . ?
C5 N1 C1 C6 177.9(3) . . . . ?
C6 C1 C2 C3 -177.8(3) . . . . ?
C7 C8 C9 C10 177.4(3) . . . . ?
C7 C8 C9 C14 -5.0(5) . . . . ?
C7 C8 C13 C12 -178.0(3) . . . . ?
C8 C9 C10 C11 0.8(5) . . . . ?
C9 C8 C13 C12 0.8(5) . . . . ?
C9 C10 C11 C12 0.3(5) . . . . ?
C10 C11 C12 C13 -0.9(5) . . . . ?
C11 C12 C13 C8 0.3(5) . . . . ?
C13 C8 C9 C10 -1.3(5) . . . . ?
C13 C8 C9 C14 176.3(3) . . . . ?
C14 C9 C10 C11 -176.8(3) . . . . ?
C15 C16 C17 C18 178.4(3) . . . . ?
C16 N2 C20 C19 0.4(6) . . . . ?
C16 C17 C18 C19 -0.2(6) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 N2 0.0(6) . . . . ?
C20 N2 C16 C15 -178.6(3) . . . . ?
C20 N2 C16 C17 -0.6(5) . . . . ?
C23 Cl5 C23 Cl5 0.000(1) 2_566 . . 2_566 ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0 5 -10 0.1282 0.0097 5.0009 -9.5005 -0.6850 0.3098 0.6706
-2 0 8 0.1459 -2.0070 -0.0005 7.5033 0.0159 -0.5283 -0.8150
4 0 -5 0.1236 4.0054 -0.0074 -4.9873 0.3228 0.1565 0.9613
-1 8 -4 0.1377 -0.9945 7.9949 -3.9849 -0.8238 -0.4391 0.1673
0 -9 6 0.1049 -0.0078 -8.9923 5.9796 0.8393 0.4415 -0.4648
4 3 -6 0.1410 4.0076 2.9896 -6.4795 0.0607 -0.0357 1.0828
-1 -6 -3 0.0690 -0.9999 -5.9865 -2.5316 0.2040 0.9529 -0.0319
1 6 3 0.0951 0.9995 5.9861 3.0326 -0.1863 -0.9979 -0.0015
3 -6 0 0.1173 2.9990 -6.0002 -0.0045 0.7927 0.4342 0.4278
0 -5 10 0.1403 -0.0097 -5.0009 9.5005 0.6850 -0.3098 -0.6706
5 -1 1 0.1090 5.0006 -1.0135 0.5253 0.7124 -0.3029 0.7432
-5 0 0 0.1160 -5.0018 0.0141 0.4731 -0.6074 0.3220 -0.8171
-4 -3 6 0.1426 -4.0076 -2.9896 6.4795 -0.0607 0.0357 -1.0828


_chemical_properties_physical    Moisture-sensitive
