# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_MeCNHAsF6
_database_code_depnum_ccdc_archive 'CCDC 1469645'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H4 As F6 N'
_chemical_formula_iupac          ?
_chemical_formula_weight         230.98
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   5.2169(6)
_cell_length_b                   6.5905(7)
_cell_length_c                   9.3342(10)
_cell_angle_alpha                90
_cell_angle_beta                 92.267(2)
_cell_angle_gamma                90
_cell_volume                     320.68(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    213
_cell_measurement_theta_min      4.9821
_cell_measurement_theta_max      30.6447
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             220

_exptl_absorpt_coefficient_mu    5.347
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_T_max  0.746

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean ?

_diffrn_reflns_number            6612
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         30.52
_diffrn_reflns_theta_full        30.52
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;

Refined as a 2-component perfect inversion twin.
;

_reflns_number_total             1927
_reflns_number_gt                1908
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0169
_refine_ls_wR_factor_gt          0.0426
_refine_ls_wR_factor_ref         0.0427
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.121
_refine_ls_number_reflns         1927
_refine_ls_number_parameters     95
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+0.0179P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.243
_refine_diff_density_min         -1.040
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;

Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.500000

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 740)'
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.0185(4) 0.4792(5) 0.7187(3) 0.0146(5) Uani d . . . 1 . .
C C2 0.1020(4) 0.5079(7) 0.8599(2) 0.0170(4) Uani d . . . 1 . .
H H2A 0.26 0.4277 0.868 0.026 Uiso calc U . R 1 . .
H H2B -0.0156 0.4635 0.933 0.026 Uiso calc U . R 1 . .
H H2C 0.1429 0.6518 0.8741 0.026 Uiso calc U . R 1 . .
N N1 -0.1129(4) 0.4570(4) 0.6102(2) 0.0168(5) Uani d . . . 1 . .
H H1 -0.186(6) 0.432(5) 0.536(3) 0.02 Uiso d U . . 1 . .
F F1 0.6534(6) 0.3328(4) 0.3679(4) 0.0188(6) Uani d . . . 1 . .
F F2 0.3121(5) 0.6685(4) 0.1451(4) 0.0197(5) Uani d . . . 1 . .
F F3 0.6083(6) 0.6986(4) 0.3544(4) 0.0197(5) Uani d . . . 1 . .
F F4 0.7340(2) 0.5058(8) 0.14466(14) 0.0207(3) Uani d . . . 1 . .
F F5 0.3573(6) 0.2959(4) 0.1612(4) 0.0204(6) Uani d . . . 1 . .
F F6 0.2275(3) 0.4858(8) 0.36802(16) 0.0213(5) Uani d . . . 1 . .
As As1 0.47792(3) 0.50056(15) 0.25471(2) 0.01045(7) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.119(3) ?
C1 C2 . 1.449(3) ?
C2 H2A . 0.98 ?
C2 H2B . 0.98 ?
C2 H2C . 0.98 ?
N1 H1 . 0.79(3) ?
F1 As1 . 1.761(3) ?
F2 As1 . 1.718(3) ?
F3 As1 . 1.727(3) ?
F4 As1 . 1.7174(12) ?
F5 As1 . 1.713(3) ?
F6 As1 . 1.7158(13) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 179.6(2) ?
C1 C2 H2A . . 109.5 ?
C1 C2 H2B . . 109.5 ?
H2A C2 H2B . . 109.5 ?
C1 C2 H2C . . 109.5 ?
H2A C2 H2C . . 109.5 ?
H2B C2 H2C . . 109.5 ?
C1 N1 H1 . . 175.(2) ?
F5 As1 F6 . . 89.77(18) ?
F5 As1 F4 . . 89.43(18) ?
F6 As1 F4 . . 177.5(3) ?
F5 As1 F2 . . 92.15(9) ?
F6 As1 F2 . . 91.49(16) ?
F4 As1 F2 . . 90.91(15) ?
F5 As1 F3 . . 177.14(19) ?
F6 As1 F3 . . 90.21(18) ?
F4 As1 F3 . . 90.46(18) ?
F2 As1 F3 . . 90.72(19) ?
F5 As1 F1 . . 89.03(17) ?
F6 As1 F1 . . 89.14(16) ?
F4 As1 F1 . . 88.48(17) ?
F2 As1 F1 . . 178.66(17) ?
F3 As1 F1 . . 88.10(9) ?



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method HF
####################################################################### 
# 
# 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_C2H4F11NSb2
_database_code_depnum_ccdc_archive 'CCDC 1469646'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'F11 Sb2, C2 H4 N'
_chemical_formula_sum            'C2 H4 F11 N Sb2'
_chemical_formula_iupac          ?
_chemical_formula_weight         494.56

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   7.7010(15)
_cell_length_b                   16.831(3)
_cell_length_c                   8.4837(17)
_cell_angle_alpha                90
_cell_angle_beta                 98.287(3)
_cell_angle_gamma                90
_cell_volume                     1088.1(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9852
_cell_measurement_theta_min      2.7106
_cell_measurement_theta_max      30.5071
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.191
_exptl_crystal_size_mid          0.102
_exptl_crystal_size_min          0.043
_exptl_crystal_density_diffrn    3.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896

_exptl_absorpt_coefficient_mu    5.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.81

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            3267
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0188
_diffrn_reflns_theta_min         2.42
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       12

_refine_special_details          'Refined as a 2-component twin.'

_reflns_number_total             3267
_reflns_number_gt                2985
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0229
_refine_ls_R_factor_gt           0.0183
_refine_ls_wR_factor_gt          0.0369
_refine_ls_wR_factor_ref         0.0382
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_restrained_S_all      1.108
_refine_ls_number_reflns         3267
_refine_ls_number_parameters     150
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0119P)²+1.3064P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.626
_refine_diff_density_min         -0.727
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 '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'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.4083(3) 0.41311(15) 0.8111(3) 0.0217(5) Uani d . . . 1 . .
H H1A 0.3364 0.4009 0.709 0.032 Uiso calc U . R 1 . .
H H1B 0.4385 0.4697 0.8148 0.032 Uiso calc U . R 1 . .
H H1C 0.3423 0.4005 0.8984 0.032 Uiso calc U . R 1 . .
C C2 0.5673(3) 0.36625(14) 0.8275(3) 0.0171(4) Uani d . . . 1 . .
N N1 0.6910(3) 0.33073(13) 0.8396(3) 0.0203(4) Uani d . . . 1 . .
H H1 0.771(4) 0.3064(19) 0.843(4) 0.024 Uiso d U . . 1 . .
F F1 0.5068(2) 0.23917(10) 0.3402(2) 0.0306(4) Uani d . . . 1 . .
F F2 0.5967(2) 0.37794(11) 0.49167(19) 0.0308(4) Uani d . . . 1 . .
F F3 0.8265(2) 0.26078(11) 0.5079(2) 0.0349(4) Uani d . . . 1 . .
F F4 0.7952(2) 0.25772(9) 0.19739(19) 0.0259(3) Uani d . . . 1 . .
F F5 0.5748(2) 0.37602(9) 0.18066(18) 0.0238(3) Uani d . . . 1 . .
F F6 0.88586(19) 0.39243(9) 0.35863(17) 0.0225(3) Uani d . . . 1 . .
F F7 1.1825(2) 0.33498(10) 0.2804(3) 0.0397(4) Uani d . . . 1 . .
F F8 0.9564(3) 0.40582(13) 0.06564(19) 0.0449(5) Uani d . . . 1 . .
F F9 0.9705(2) 0.53258(10) 0.2465(2) 0.0364(4) Uani d . . . 1 . .
F F10 1.1927(2) 0.46040(12) 0.4592(2) 0.0357(4) Uani d . . . 1 . .
F F11 1.2711(2) 0.47639(9) 0.1557(2) 0.0287(3) Uani d . . . 1 . .
Sb Sb1 0.68729(2) 0.31401(2) 0.34517(2) 0.01491(4) Uani d . . . 1 . .
Sb Sb2 1.08931(2) 0.43661(2) 0.25424(2) 0.01419(4) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.446(3) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 N1 . 1.117(3) ?
N1 H1 . 0.74(3) ?
F1 Sb1 . 1.8718(15) ?
F2 Sb1 . 1.8545(16) ?
F3 Sb1 . 1.8524(15) ?
F4 Sb1 . 1.8603(15) ?
F5 Sb1 . 1.8544(14) ?
F6 Sb1 . 2.0107(14) ?
F6 Sb2 . 2.0474(14) ?
F7 Sb2 . 1.8559(17) ?
F8 Sb2 . 1.8449(17) ?
F9 Sb2 . 1.8530(16) ?
F10 Sb2 . 1.8485(16) ?
F11 Sb2 . 1.8562(14) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
N1 C2 C1 . . 179.3(3) ?
C2 N1 H1 . . 177.(3) ?
Sb1 F6 Sb2 . . 146.82(8) ?
F3 Sb1 F5 . . 172.08(7) ?
F3 Sb1 F2 . . 90.83(8) ?
F5 Sb1 F2 . . 89.88(8) ?
F3 Sb1 F4 . . 89.37(8) ?
F5 Sb1 F4 . . 89.14(7) ?
F2 Sb1 F4 . . 174.24(7) ?
F3 Sb1 F1 . . 92.26(7) ?
F5 Sb1 F1 . . 95.57(7) ?
F2 Sb1 F1 . . 93.19(8) ?
F4 Sb1 F1 . . 92.55(7) ?
F3 Sb1 F6 . . 85.49(7) ?
F5 Sb1 F6 . . 86.68(7) ?
F2 Sb1 F6 . . 86.42(7) ?
F4 Sb1 F6 . . 87.86(6) ?
F1 Sb1 F6 . . 177.71(7) ?
F8 Sb2 F10 . . 170.49(8) ?
F8 Sb2 F9 . . 90.27(10) ?
F10 Sb2 F9 . . 89.32(9) ?
F8 Sb2 F7 . . 90.08(10) ?
F10 Sb2 F7 . . 88.87(9) ?
F9 Sb2 F7 . . 171.17(8) ?
F8 Sb2 F11 . . 94.06(8) ?
F10 Sb2 F11 . . 95.44(8) ?
F9 Sb2 F11 . . 94.03(7) ?
F7 Sb2 F11 . . 94.75(7) ?
F8 Sb2 F6 . . 84.82(7) ?
F10 Sb2 F6 . . 85.67(7) ?
F9 Sb2 F6 . . 85.83(7) ?
F7 Sb2 F6 . . 85.41(7) ?
F11 Sb2 F6 . . 178.88(7) ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method HF
####################################################################### 
# 
# 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_C3H6AsF6N
_database_code_depnum_ccdc_archive 'CCDC 1469647'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'As F6, C3 H6 N'
_chemical_formula_sum            'C3 H6 As F6 N'
_chemical_formula_iupac          ?
_chemical_formula_weight         245.01

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   8.6760(10)
_cell_length_b                   7.8918(9)
_cell_length_c                   11.7685(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.7610(17)
_cell_angle_gamma                90
_cell_volume                     762.97(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9113
_cell_measurement_theta_min      2.5654
_cell_measurement_theta_max      30.5709
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.264
_exptl_crystal_size_min          0.243
_exptl_crystal_density_diffrn    2.133
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472

_exptl_absorpt_coefficient_mu    4.502
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS V2012/1'
_exptl_absorpt_correction_T_min  0.33
_exptl_absorpt_correction_T_max  0.41

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            17027
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0241
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_full        30.59
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16

_refine_special_details          
;
;

_reflns_number_total             2325
_reflns_number_gt                1985
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_gt          0.0992
_refine_ls_wR_factor_ref         0.1042
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.124
_refine_ls_number_reflns         2325
_refine_ls_number_parameters     105
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0596P)²+0.8354P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.218
_refine_diff_density_min         -0.721
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2012.12.0.3'
_computing_cell_refinement       'APEX2 v2014.1-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/1 (Bruker AXS)'
_computing_structure_refinement  'SHELXTL XLMP 2014/1 (Bruker AXS)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
As As1 0.19050(3) 0.77854(4) 0.40384(2) 0.01716(11) Uani d . . . 1 . .
C C1 0.3316(5) 0.1970(5) 0.7213(3) 0.0311(7) Uani d . . . 1 . .
H H1A 0.3203 0.2459 0.7948 0.047 Uiso calc U . R 1 . .
H H1B 0.4358 0.1372 0.7405 0.047 Uiso calc U . R 1 . .
H H1C 0.2423 0.1173 0.6863 0.047 Uiso calc U . R 1 . .
C C2 0.3259(4) 0.3378(4) 0.6318(3) 0.0248(6) Uani d . . . 1 . .
H H2A 0.2224 0.4009 0.6155 0.03 Uiso calc U . R 1 . .
H H2B 0.4163 0.418 0.6675 0.03 Uiso calc U . R 1 . .
C C3 0.3385(4) 0.2740(4) 0.5190(3) 0.0208(6) Uani d . . . 1 . .
F F1 0.0663(3) 0.9532(3) 0.3676(2) 0.0388(5) Uani d . . . 1 . .
F F2 0.3156(3) 0.6055(3) 0.4353(2) 0.0377(5) Uani d . . . 1 . .
F F3 0.3159(2) 0.8702(3) 0.33315(17) 0.0320(4) Uani d . . . 1 . .
F F4 0.0787(3) 0.6860(3) 0.26728(17) 0.0318(5) Uani d . . . 1 . .
F F5 0.0639(3) 0.6847(3) 0.46961(19) 0.0379(5) Uani d . . . 1 . .
F F6 0.3019(2) 0.8712(3) 0.53698(16) 0.0303(4) Uani d . . . 1 . .
N N1 0.3502(4) 0.2278(3) 0.4326(2) 0.0233(5) Uani d . . D 1 . .
H H1 0.361(7) 0.215(6) 0.361(3) 0.057(16) Uiso d . . D 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
As1 F5 . 1.703(2) ?
As1 F2 . 1.709(2) ?
As1 F1 . 1.716(2) ?
As1 F6 . 1.7174(18) ?
As1 F3 . 1.7263(19) ?
As1 F4 . 1.7477(19) ?
C1 C2 . 1.521(5) ?
C1 H1A . 0.98 ?
C1 H1B . 0.98 ?
C1 H1C . 0.98 ?
C2 C3 . 1.456(4) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
C3 N1 . 1.115(4) ?
N1 H1 . 0.881(19) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F5 As1 F2 . . 90.66(12) ?
F5 As1 F1 . . 90.97(12) ?
F2 As1 F1 . . 178.00(11) ?
F5 As1 F6 . . 91.51(10) ?
F2 As1 F6 . . 90.61(11) ?
F1 As1 F6 . . 90.50(11) ?
F5 As1 F3 . . 178.22(10) ?
F2 As1 F3 . . 89.11(11) ?
F1 As1 F3 . . 89.23(11) ?
F6 As1 F3 . . 90.25(10) ?
F5 As1 F4 . . 89.31(10) ?
F2 As1 F4 . . 89.50(11) ?
F1 As1 F4 . . 89.36(11) ?
F6 As1 F4 . . 179.17(10) ?
F3 As1 F4 . . 88.92(10) ?
C2 C1 H1A . . 109.5 ?
C2 C1 H1B . . 109.5 ?
H1A C1 H1B . . 109.5 ?
C2 C1 H1C . . 109.5 ?
H1A C1 H1C . . 109.5 ?
H1B C1 H1C . . 109.5 ?
C3 C2 C1 . . 112.5(3) ?
C3 C2 H2A . . 109.1 ?
C1 C2 H2A . . 109.1 ?
C3 C2 H2B . . 109.1 ?
C1 C2 H2B . . 109.1 ?
H2A C2 H2B . . 107.8 ?
N1 C3 C2 . . 178.6(3) ?
C3 N1 H1 . . 168.(3) ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method HF
####################################################################### 
# 
# 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_C4H8AsF6N
_database_code_depnum_ccdc_archive 'CCDC 1469648'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            PrCNHAsF6
_chemical_melting_point          ?
_chemical_formula_moiety         'As F6, C4 H8 N'
_chemical_formula_sum            'C4 H8 As F6 N'
_chemical_formula_weight         259.03

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'
N N 0.0311 0.0180 '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'
As As -0.9300 1.0051 '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                   6.0657(3)
_cell_length_b                   8.0332(4)
_cell_length_c                   8.9481(5)
_cell_angle_alpha                94.120(4)
_cell_angle_beta                 105.177(4)
_cell_angle_gamma                94.836(4)
_cell_volume                     417.30(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6338
_cell_measurement_theta_min      5.1502
_cell_measurement_theta_max      68.0236

_exptl_crystal_description       needle
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.061
_exptl_crystal_F_000             252
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.105
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.009
_exptl_absorpt_coefficient_mu    6.142
_shelx_estimated_absorpt_T_min   0.565
_shelx_estimated_absorpt_T_max   0.947
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_T_max  0.95
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'IuS microsource'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_detector_area_resol_mean 8.3333
_diffrn_reflns_number            1473
_diffrn_reflns_av_unetI/netI     0.0577
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         5.146
_diffrn_reflns_theta_max         68.312
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             1473
_reflns_number_gt                1284
_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       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0870P)²+2.2221P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1473
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0704
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1601
_refine_ls_wR_factor_gt          0.1512
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_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
C1 C 0.5049(13) 0.7106(9) 0.3176(8) 0.0201(16) Uani 1 1 d . . . . .
C2 C 0.2947(12) 0.6818(10) 0.1905(9) 0.0203(17) Uani 1 1 d . . . . .
H2A H 0.2036 0.5776 0.2019 0.024 Uiso 1 1 calc R U . . .
H2B H 0.3340 0.6674 0.0900 0.024 Uiso 1 1 calc R U . . .
C3 C 0.1509(13) 0.8308(9) 0.1908(9) 0.0207(16) Uani 1 1 d . . . . .
H3A H 0.1204 0.8508 0.2937 0.025 Uiso 1 1 calc R U . . .
H3B H 0.2365 0.9336 0.1711 0.025 Uiso 1 1 calc R U . . .
C4 C -0.0759(13) 0.7914(11) 0.0645(9) 0.0246(17) Uani 1 1 d . . . . .
H4A H -0.1773 0.8779 0.0743 0.037 Uiso 1 1 calc R U . . .
H4B H -0.1497 0.6816 0.0761 0.037 Uiso 1 1 calc R U . . .
H4C H -0.0462 0.7895 -0.0381 0.037 Uiso 1 1 calc R U . . .
N1 N 0.6655(10) 0.7313(8) 0.4151(8) 0.0200(14) Uani 1 1 d . . . . .
H1 H 0.782(15) 0.740(11) 0.498(10) 0.024 Uiso 1 1 d . U . . .
F1 F 0.9860(7) 0.1943(7) 0.3383(5) 0.0313(11) Uani 1 1 d . . . . .
F2 F 0.4443(8) 0.3290(6) 0.2795(5) 0.0293(11) Uani 1 1 d . . . . .
F3 F 0.8014(7) 0.3766(6) 0.4843(5) 0.0242(10) Uani 1 1 d . . . . .
F4 F 0.7997(9) 0.4274(6) 0.2203(6) 0.0363(12) Uani 1 1 d . . . . .
F5 F 0.6309(7) 0.1441(6) 0.1310(5) 0.0261(10) Uani 1 1 d . . . . .
F6 F 0.6288(9) 0.0927(6) 0.3943(6) 0.0318(11) Uani 1 1 d . . . . .
As1 As 0.71005(13) 0.26065(10) 0.30650(8) 0.0157(3) 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
C1 N1 1.115(10) . ?
C1 C2 1.459(10) . ?
C2 C3 1.540(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.527(10) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
N1 H1 0.88(9) . ?
F1 As1 1.758(4) . ?
F2 As1 1.709(4) . ?
F3 As1 1.716(4) . ?
F4 As1 1.712(5) . ?
F5 As1 1.700(4) . ?
F6 As1 1.710(5) . ?

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 C1 C2 179.4(9) . . ?
C1 C2 C3 110.4(6) . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
C3 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 C2 109.2(6) . . ?
C4 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
C4 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 N1 H1 173(6) . . ?
F5 As1 F2 92.2(2) . . ?
F5 As1 F6 90.6(2) . . ?
F2 As1 F6 91.0(2) . . ?
F5 As1 F4 89.6(2) . . ?
F2 As1 F4 90.7(3) . . ?
F6 As1 F4 178.3(3) . . ?
F5 As1 F3 177.6(2) . . ?
F2 As1 F3 90.1(2) . . ?
F6 As1 F3 89.7(2) . . ?
F4 As1 F3 90.0(2) . . ?
F5 As1 F1 89.2(2) . . ?
F2 As1 F1 178.5(2) . . ?
F6 As1 F1 89.3(2) . . ?
F4 As1 F1 89.0(3) . . ?
F3 As1 F1 88.5(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
C1 C2 C3 C4 -175.8(6) . . . . ?

_refine_diff_density_max         0.977
_refine_diff_density_min         -1.120
_refine_diff_density_rms         0.199


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method HF
####################################################################### 
# 
# 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_C4H10As2F12N2
_database_code_depnum_ccdc_archive 'CCDC 1469649'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C4 H10 As2 F12 N2'
_chemical_formula_sum            'C4 H10 As2 F12 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         463.98
_chemical_absolute_configuration ?

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   14.703(4)
_cell_length_b                   10.260(3)
_cell_length_c                   16.759(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2528.1(11)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9856
_cell_measurement_theta_min      2.4306
_cell_measurement_theta_max      30.4640
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear, colourless'
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.212
_exptl_crystal_density_diffrn    2.438
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776

_exptl_absorpt_coefficient_mu    5.426
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_absorpt_correction_T_min  0.474
_exptl_absorpt_correction_T_max  0.746

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            59685
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_unetI/netI     0.0332
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         30.48
_diffrn_reflns_theta_full        30.48
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

_refine_special_details          
;
Refined as a 2-component inversion twin.
It was attempted to refine the structure in the centrosymmetric
space group Pbca which is detected by ADDSYMM. However, this 
symmetry is only partially fulfilled, results in disorder and 
the structure does not refine well. In addition, ADDSYMM EXACT
does not suggest a space group change.
;

_reflns_number_total             7636
_reflns_number_gt                6795
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0331
_refine_ls_R_factor_gt           0.0263
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0568
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.033
_refine_ls_number_reflns         7636
_refine_ls_number_parameters     378
_refine_ls_number_restraints     5
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+2.3671P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.596
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Refined as an inversion twin.'
_refine_ls_abs_structure_Flack   0.479(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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1219(3) 0.5777(5) 0.5751(3) 0.0156(10) Uani d . . . 1 . .
C C2 0.1079(3) 0.5684(5) 0.6612(3) 0.0176(9) Uani d . . . 1 . .
H H2A 0.0421 0.5577 0.6719 0.021 Uiso calc U . R 1 . .
H H2B 0.1276 0.651 0.6864 0.021 Uiso calc U . R 1 . .
N N1 0.1288(2) 0.5868(5) 0.5082(3) 0.0169(9) Uani d . . D 1 . .
H H1N 0.134(3) 0.591(6) 0.4572(16) 0.02 Uiso d U . D 1 . .
N N2 0.1583(2) 0.4580(3) 0.6990(2) 0.0114(6) Uani d . . D 1 . .
H H2N 0.2175(18) 0.475(4) 0.693(3) 0.014 Uiso d U . D 1 . .
C C3 0.1344(3) 0.3288(5) 0.6616(4) 0.0237(12) Uani d . . . 1 . .
H H3A 0.0684 0.3163 0.6633 0.035 Uiso calc U . R 1 . .
H H3B 0.1643 0.2584 0.6911 0.035 Uiso calc U . R 1 . .
H H3C 0.155 0.3278 0.6059 0.035 Uiso calc U . R 1 . .
C C4 0.1384(3) 0.4591(5) 0.7874(3) 0.0193(9) Uani d . . . 1 . .
H H4A 0.1567 0.5431 0.8101 0.029 Uiso calc U . R 1 . .
H H4B 0.1726 0.3889 0.8135 0.029 Uiso calc U . R 1 . .
H H4C 0.0732 0.4458 0.7961 0.029 Uiso calc U . R 1 . .
C C5 0.3817(3) 1.0879(5) 0.5401(3) 0.0147(10) Uani d . . . 1 . .
C C6 0.3796(3) 1.0920(5) 0.4525(3) 0.0179(10) Uani d . . . 1 . .
H H6A 0.3159 1.1033 0.4345 0.022 Uiso calc U . R 1 . .
H H6B 0.4148 1.1683 0.4338 0.022 Uiso calc U . R 1 . .
N N3 0.3815(3) 1.0879(5) 0.6065(3) 0.0173(9) Uani d . . D 1 . .
H H3N 0.378(3) 1.095(6) 0.6623(16) 0.021 Uiso d U . D 1 . .
N N4 0.4170(3) 0.9742(4) 0.4168(2) 0.0212(8) Uani d . . D 1 . .
H H4N 0.4815(18) 0.975(5) 0.423(3) 0.025 Uiso d U . D 1 . .
C C7 0.3789(3) 0.8495(5) 0.4526(4) 0.0233(11) Uani d . . . 1 . .
H H7A 0.3921 0.8473 0.5099 0.035 Uiso calc U . R 1 . .
H H7B 0.4071 0.7741 0.4266 0.035 Uiso calc U . R 1 . .
H H7C 0.3129 0.8467 0.4443 0.035 Uiso calc U . R 1 . .
C C8 0.3951(4) 0.9758(5) 0.3275(3) 0.0231(9) Uani d . . . 1 . .
H H8A 0.3292 0.9694 0.32 0.035 Uiso calc U . R 1 . .
H H8B 0.425 0.9019 0.3014 0.035 Uiso calc U . R 1 . .
H H8C 0.4172 1.0574 0.304 0.035 Uiso calc U . R 1 . .
As As1 0.37446(3) 0.46335(5) 0.52521(3) 0.01211(10) Uani d . . . 1 . .
F F1 0.29677(17) 0.3398(3) 0.50909(19) 0.0244(6) Uani d . . . 1 . .
F F2 0.45301(17) 0.5835(3) 0.54379(17) 0.0221(6) Uani d . . . 1 . .
F F3 0.43147(16) 0.3625(3) 0.59112(17) 0.0192(5) Uani d . . . 1 . .
F F4 0.30669(17) 0.5204(3) 0.60191(16) 0.0187(6) Uani d . . . 1 . .
F F5 0.31727(18) 0.5626(3) 0.45951(17) 0.0224(6) Uani d . . . 1 . .
F F6 0.44051(19) 0.4032(3) 0.44872(17) 0.0241(6) Uani d . . . 1 . .
As As2 0.13285(3) 0.95935(5) 0.58442(3) 0.01398(11) Uani d . . . 1 . .
F F7 0.20995(18) 0.8352(3) 0.5749(2) 0.0317(8) Uani d . . . 1 . .
F F8 0.05395(19) 1.0807(3) 0.5923(2) 0.0383(9) Uani d . . . 1 . .
F F9 0.1957(2) 1.0515(4) 0.5194(2) 0.0410(9) Uani d . . . 1 . .
F F10 0.19359(19) 1.0222(3) 0.66268(18) 0.0253(6) Uani d . . . 1 . .
F F11 0.07069(19) 0.8635(3) 0.64891(17) 0.0240(6) Uani d . . . 1 . .
F F12 0.07017(19) 0.8970(3) 0.50564(17) 0.0296(7) Uani d . . . 1 . .
As As3 0.13102(3) 0.75023(4) 0.28460(3) 0.01421(11) Uani d . . . 1 . .
F F13 0.23158(19) 0.7049(3) 0.24068(19) 0.0309(7) Uani d . . . 1 . .
F F14 0.03210(19) 0.7875(3) 0.3338(2) 0.0340(8) Uani d . . . 1 . .
F F15 0.0777(2) 0.6208(3) 0.24041(19) 0.0328(7) Uani d . . . 1 . .
F F16 0.1033(2) 0.8488(3) 0.2066(2) 0.0367(8) Uani d . . . 1 . .
F F17 0.1846(2) 0.8749(3) 0.3332(2) 0.0376(8) Uani d . . . 1 . .
F F18 0.1614(2) 0.6484(3) 0.36453(19) 0.0371(8) Uani d . . . 1 . .
As As4 0.62392(3) 0.74491(4) 0.32252(3) 0.01263(11) Uani d . . . 1 . .
F F19 0.66891(19) 0.6583(3) 0.24418(19) 0.0327(8) Uani d . . . 1 . .
F F20 0.57880(18) 0.8396(3) 0.39626(16) 0.0246(6) Uani d . . . 1 . .
F F21 0.73026(17) 0.8076(3) 0.34183(18) 0.0250(7) Uani d . . . 1 . .
F F22 0.6420(2) 0.6203(3) 0.3870(2) 0.0367(8) Uani d . . . 1 . .
F F23 0.51719(18) 0.6889(3) 0.29910(19) 0.0270(7) Uani d . . . 1 . .
F F24 0.6047(2) 0.8769(3) 0.25729(17) 0.0274(6) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.129(8) ?
C1 C2 . 1.461(8) ?
C2 N2 . 1.494(6) ?
C2 H2A . 0.99 ?
C2 H2B . 0.99 ?
N1 H1N . 0.86(3) ?
N2 C3 . 1.508(6) ?
N2 C4 . 1.511(6) ?
N2 H2N . 0.89(2) ?
C3 H3A . 0.98 ?
C3 H3B . 0.98 ?
C3 H3C . 0.98 ?
C4 H4A . 0.98 ?
C4 H4B . 0.98 ?
C4 H4C . 0.98 ?
C5 N3 . 1.112(7) ?
C5 C6 . 1.470(7) ?
C6 N4 . 1.457(6) ?
C6 H6A . 0.99 ?
C6 H6B . 0.99 ?
N3 H3N . 0.94(3) ?
N4 C7 . 1.520(6) ?
N4 C8 . 1.530(6) ?
N4 H4N . 0.95(3) ?
C7 H7A . 0.98 ?
C7 H7B . 0.98 ?
C7 H7C . 0.98 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
As1 F2 . 1.718(3) ?
As1 F5 . 1.719(3) ?
As1 F6 . 1.723(3) ?
As1 F1 . 1.728(3) ?
As1 F4 . 1.729(3) ?
As1 F3 . 1.730(3) ?
As2 F8 . 1.707(3) ?
As2 F7 . 1.712(3) ?
As2 F10 . 1.713(3) ?
As2 F9 . 1.714(3) ?
As2 F11 . 1.723(3) ?
As2 F12 . 1.733(3) ?
As3 F16 . 1.702(3) ?
As3 F17 . 1.708(3) ?
As3 F15 . 1.711(3) ?
As3 F14 . 1.715(3) ?
As3 F13 . 1.716(3) ?
As3 F18 . 1.757(3) ?
As4 F22 . 1.696(3) ?
As4 F20 . 1.706(3) ?
As4 F23 . 1.717(3) ?
As4 F19 . 1.718(3) ?
As4 F21 . 1.721(3) ?
As4 F24 . 1.763(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 176.9(5) ?
C1 C2 N2 . . 113.5(4) ?
C1 C2 H2A . . 108.9 ?
N2 C2 H2A . . 108.9 ?
C1 C2 H2B . . 108.9 ?
N2 C2 H2B . . 108.9 ?
H2A C2 H2B . . 107.7 ?
C1 N1 H1N . . 178.(4) ?
C2 N2 C3 . . 112.0(4) ?
C2 N2 C4 . . 108.3(3) ?
C3 N2 C4 . . 111.7(4) ?
C2 N2 H2N . . 107.(3) ?
C3 N2 H2N . . 110.(3) ?
C4 N2 H2N . . 107.(3) ?
N2 C3 H3A . . 109.5 ?
N2 C3 H3B . . 109.5 ?
H3A C3 H3B . . 109.5 ?
N2 C3 H3C . . 109.5 ?
H3A C3 H3C . . 109.5 ?
H3B C3 H3C . . 109.5 ?
N2 C4 H4A . . 109.5 ?
N2 C4 H4B . . 109.5 ?
H4A C4 H4B . . 109.5 ?
N2 C4 H4C . . 109.5 ?
H4A C4 H4C . . 109.5 ?
H4B C4 H4C . . 109.5 ?
N3 C5 C6 . . 177.8(6) ?
N4 C6 C5 . . 112.2(4) ?
N4 C6 H6A . . 109.2 ?
C5 C6 H6A . . 109.2 ?
N4 C6 H6B . . 109.2 ?
C5 C6 H6B . . 109.2 ?
H6A C6 H6B . . 107.9 ?
C5 N3 H3N . . 175.(4) ?
C6 N4 C7 . . 113.4(4) ?
C6 N4 C8 . . 108.2(4) ?
C7 N4 C8 . . 108.5(4) ?
C6 N4 H4N . . 109.(3) ?
C7 N4 H4N . . 109.(3) ?
C8 N4 H4N . . 108.(3) ?
N4 C7 H7A . . 109.5 ?
N4 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
N4 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N4 C8 H8A . . 109.5 ?
N4 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
N4 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
F2 As1 F5 . . 91.14(14) ?
F2 As1 F6 . . 90.74(14) ?
F5 As1 F6 . . 90.66(14) ?
F2 As1 F1 . . 178.18(14) ?
F5 As1 F1 . . 90.65(14) ?
F6 As1 F1 . . 89.62(14) ?
F2 As1 F4 . . 90.55(13) ?
F5 As1 F4 . . 89.64(13) ?
F6 As1 F4 . . 178.67(14) ?
F1 As1 F4 . . 89.07(13) ?
F2 As1 F3 . . 89.29(13) ?
F5 As1 F3 . . 179.57(14) ?
F6 As1 F3 . . 89.29(13) ?
F1 As1 F3 . . 88.92(13) ?
F4 As1 F3 . . 90.41(13) ?
F8 As2 F7 . . 178.44(15) ?
F8 As2 F10 . . 91.15(16) ?
F7 As2 F10 . . 90.34(15) ?
F8 As2 F9 . . 90.76(17) ?
F7 As2 F9 . . 89.68(17) ?
F10 As2 F9 . . 89.89(15) ?
F8 As2 F11 . . 90.42(15) ?
F7 As2 F11 . . 89.13(15) ?
F10 As2 F11 . . 90.64(14) ?
F9 As2 F11 . . 178.70(18) ?
F8 As2 F12 . . 88.12(16) ?
F7 As2 F12 . . 90.38(16) ?
F10 As2 F12 . . 179.24(15) ?
F9 As2 F12 . . 90.34(16) ?
F11 As2 F12 . . 89.14(14) ?
F16 As3 F17 . . 91.79(17) ?
F16 As3 F15 . . 91.11(17) ?
F17 As3 F15 . . 177.04(17) ?
F16 As3 F14 . . 91.93(17) ?
F17 As3 F14 . . 89.72(16) ?
F15 As3 F14 . . 89.57(15) ?
F16 As3 F13 . . 92.15(16) ?
F17 As3 F13 . . 90.57(16) ?
F15 As3 F13 . . 89.93(16) ?
F14 As3 F13 . . 175.90(16) ?
F16 As3 F18 . . 179.08(17) ?
F17 As3 F18 . . 87.99(17) ?
F15 As3 F18 . . 89.12(17) ?
F14 As3 F18 . . 88.97(16) ?
F13 As3 F18 . . 86.95(15) ?
F22 As4 F20 . . 91.62(17) ?
F22 As4 F23 . . 92.12(15) ?
F20 As4 F23 . . 90.03(14) ?
F22 As4 F19 . . 92.10(17) ?
F20 As4 F19 . . 176.26(16) ?
F23 As4 F19 . . 90.24(14) ?
F22 As4 F21 . . 91.11(15) ?
F20 As4 F21 . . 90.25(13) ?
F23 As4 F21 . . 176.75(15) ?
F19 As4 F21 . . 89.27(14) ?
F22 As4 F24 . . 178.70(16) ?
F20 As4 F24 . . 87.12(14) ?
F23 As4 F24 . . 88.22(14) ?
F19 As4 F24 . . 89.15(16) ?
F21 As4 F24 . . 88.56(14) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C1 C2 N2 C3 . . . . -56.5(5) ?
C1 C2 N2 C4 . . . . 179.9(4) ?
C5 C6 N4 C7 . . . . 48.6(5) ?
C5 C6 N4 C8 . . . . 169.1(4) ?



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method HF
####################################################################### 
# 
# 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_C7H6AsF6N
_database_code_depnum_ccdc_archive 'CCDC 1469650'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'As F6, C7 H6 N'
_chemical_formula_sum            'C7 H6 As F6 N'
_chemical_formula_iupac          ?
_chemical_formula_weight         293.05

_chemical_melting_point          ?

_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   10.3956(10)
_cell_length_b                   9.5385(9)
_cell_length_c                   19.5358(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1937.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9905
_cell_measurement_theta_min      2.8607
_cell_measurement_theta_max      29.5827
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_size_max          0.289
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.193
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1136

_exptl_absorpt_coefficient_mu    3.565
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_absorpt_correction_T_min  0.38
_exptl_absorpt_correction_T_max  0.75

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            2954
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0475
_diffrn_reflns_theta_min         2.09
_diffrn_reflns_theta_max         30.53
_diffrn_reflns_theta_full        30.53
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             2954
_reflns_number_gt                2160
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0606
_refine_ls_wR_factor_gt          0.1092
_refine_ls_wR_factor_ref         0.1187
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.124
_refine_ls_number_reflns         2954
_refine_ls_number_parameters     152
_refine_ls_number_restraints     6
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0182P)²+14.0236P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.127
_refine_diff_density_min         -1.222
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.7836(5) 0.6166(5) 0.3508(2) 0.0229(10) Uani d . . . 1.0 . .
C C2 0.8383(4) 0.5167(5) 0.3963(2) 0.0174(9) Uani d . . . 1.0 . .
C C3 0.9616(5) 0.4681(5) 0.3831(2) 0.0228(9) Uani d . . . 1.0 . .
H H3 1.0103 0.505 0.3461 0.027 Uiso calc U . R 1.0 . .
C C4 1.0121(5) 0.3649(6) 0.4249(2) 0.0279(11) Uani d . . . 1.0 . .
H H4 1.0957 0.3286 0.4164 0.034 Uiso calc U . R 1.0 . .
C C5 0.9396(5) 0.3147(5) 0.4796(2) 0.0261(11) Uani d . . . 1.0 . .
H H5 0.9744 0.2433 0.508 0.031 Uiso calc U . R 1.0 . .
C C6 0.8184(5) 0.3659(5) 0.4934(2) 0.0260(10) Uani d . . . 1.0 . .
H H6 0.7715 0.3315 0.5316 0.031 Uiso calc U . R 1.0 . .
C C7 0.7650(5) 0.4681(5) 0.4515(2) 0.0237(9) Uani d . . . 1.0 . .
H H7 0.6812 0.504 0.46 0.028 Uiso calc U . R 1.0 . .
N N1 0.7385(4) 0.6937(5) 0.3139(2) 0.0252(9) Uani d . . . 1.0 . .
H H1 0.697(5) 0.763(6) 0.283(3) 0.03 Uiso d U . . 1.0 . .
As As1 0.59179(4) 0.96071(5) 0.16329(2) 0.01965(12) Uani d . . . 1.0 . .
F F1 0.6411(4) 0.8940(3) 0.24233(15) 0.0431(9) Uani d . . . 1.0 . .
F F2 0.5460(4) 1.0262(4) 0.08567(17) 0.0559(10) Uani d . . . 1.0 . .
F F3 0.6517(7) 0.8192(6) 0.1246(3) 0.074(2) Uani d . P D 0.745(4) A 1
F F4 0.5380(6) 1.1073(6) 0.2065(3) 0.0532(15) Uani d . P D 0.745(4) A 1
F F5 0.7405(5) 1.0396(7) 0.1597(3) 0.0652(17) Uani d . P D 0.745(4) A 1
F F6 0.4444(5) 0.8907(8) 0.1703(3) 0.070(2) Uani d . P D 0.745(4) A 1
F F3' 0.551(2) 0.7832(17) 0.1446(9) 0.074(2) Uani d . P D 0.255(4) A 2
F F4' 0.6194(16) 1.1214(15) 0.1870(8) 0.0532(15) Uani d . P D 0.255(4) A 2
F F5' 0.7292(13) 0.932(2) 0.1263(8) 0.0652(17) Uani d . P D 0.255(4) A 2
F F6' 0.4450(15) 0.964(2) 0.2036(10) 0.070(2) Uani d . P D 0.255(4) 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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.132(6) ?
C1 C2 . 1.422(6) ?
C2 C3 . 1.387(6) ?
C2 C7 . 1.399(6) ?
C3 C4 . 1.383(7) ?
C3 H3 . 0.95 ?
C4 C5 . 1.392(7) ?
C4 H4 . 0.95 ?
C5 C6 . 1.378(7) ?
C5 H5 . 0.95 ?
C6 C7 . 1.389(7) ?
C6 H6 . 0.95 ?
C7 H7 . 0.95 ?
N1 H1 . 0.99(6) ?
As1 F5' . 1.624(14) ?
As1 F4' . 1.626(15) ?
As1 F3 . 1.668(5) ?
As1 F6 . 1.677(5) ?
As1 F2 . 1.708(3) ?
As1 F6' . 1.718(16) ?
As1 F5 . 1.721(5) ?
As1 F4 . 1.726(5) ?
As1 F1 . 1.747(3) ?
As1 F3' . 1.783(16) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 178.4(5) ?
C3 C2 C7 . . 122.4(4) ?
C3 C2 C1 . . 118.5(4) ?
C7 C2 C1 . . 119.1(4) ?
C4 C3 C2 . . 118.6(4) ?
C4 C3 H3 . . 120.7 ?
C2 C3 H3 . . 120.7 ?
C3 C4 C5 . . 119.5(5) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C6 C5 C4 . . 121.6(5) ?
C6 C5 H5 . . 119.2 ?
C4 C5 H5 . . 119.2 ?
C5 C6 C7 . . 119.9(4) ?
C5 C6 H6 . . 120.0 ?
C7 C6 H6 . . 120.0 ?
C6 C7 C2 . . 118.0(4) ?
C6 C7 H7 . . 121.0 ?
C2 C7 H7 . . 121.0 ?
C1 N1 H1 . . 178.(3) ?
F5' As1 F4' . . 97.5(9) ?
F3 As1 F6 . . 93.2(4) ?
F5' As1 F2 . . 84.9(6) ?
F4' As1 F2 . . 87.6(6) ?
F3 As1 F2 . . 89.9(2) ?
F6 As1 F2 . . 87.9(2) ?
F5' As1 F6' . . 171.3(10) ?
F4' As1 F6' . . 90.5(8) ?
F2 As1 F6' . . 98.8(6) ?
F3 As1 F5 . . 90.0(4) ?
F6 As1 F5 . . 176.6(4) ?
F2 As1 F5 . . 93.1(2) ?
F3 As1 F4 . . 176.5(3) ?
F6 As1 F4 . . 89.2(3) ?
F2 As1 F4 . . 92.7(2) ?
F5 As1 F4 . . 87.5(3) ?
F5' As1 F1 . . 94.2(6) ?
F4' As1 F1 . . 92.3(6) ?
F3 As1 F1 . . 89.8(2) ?
F6 As1 F1 . . 92.9(2) ?
F2 As1 F1 . . 179.11(19) ?
F6' As1 F1 . . 82.1(6) ?
F5 As1 F1 . . 86.1(2) ?
F4 As1 F1 . . 87.6(2) ?
F5' As1 F3' . . 87.5(9) ?
F4' As1 F3' . . 174.3(9) ?
F2 As1 F3' . . 95.7(6) ?
F6' As1 F3' . . 84.3(9) ?
F1 As1 F3' . . 84.5(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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 C2 C3 C4 . . . . 2.0(7) ?
C1 C2 C3 C4 . . . . -176.2(4) ?
C2 C3 C4 C5 . . . . -1.2(7) ?
C3 C4 C5 C6 . . . . -0.4(7) ?
C4 C5 C6 C7 . . . . 1.4(7) ?
C5 C6 C7 C2 . . . . -0.6(7) ?
C3 C2 C7 C6 . . . . -1.0(7) ?
C1 C2 C7 C6 . . . . 177.2(4) ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method HF
####################################################################### 
# 
# 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_C8H8AsF6N
_database_code_depnum_ccdc_archive 'CCDC 1469651'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C8 H8 N, As F6'
_chemical_formula_sum            'C8 H8 As F6 N'
_chemical_formula_iupac          ?
_chemical_formula_weight         307.07

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   11.1940(9)
_cell_length_b                   9.7842(8)
_cell_length_c                   9.5122(8)
_cell_angle_alpha                90
_cell_angle_beta                 92.4450(10)
_cell_angle_gamma                90
_cell_volume                     1040.87(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    119
_cell_measurement_theta_min      4.9739
_cell_measurement_theta_max      29.5242
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.201
_exptl_crystal_size_min          0.176
_exptl_crystal_density_diffrn    1.960
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600

_exptl_absorpt_coefficient_mu    3.322
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_absorpt_correction_T_min  0.526
_exptl_absorpt_correction_T_max  0.746

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            25393
_diffrn_reflns_av_R_equivalents  0.0307
_diffrn_reflns_av_unetI/netI     0.0174
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         30.68
_diffrn_reflns_theta_full        30.68
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;
;

_reflns_number_total             3197
_reflns_number_gt                2871
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_gt          0.0439
_refine_ls_wR_factor_ref         0.0453
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_restrained_S_all      1.060
_refine_ls_number_reflns         3197
_refine_ls_number_parameters     149
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0205P)²+0.3924P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.388
_refine_diff_density_min         -0.327
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.33356(11) 0.34452(12) 0.05843(12) 0.0157(2) Uani d . . . 1 . .
C C2 0.23082(11) 0.40164(12) 0.12073(13) 0.0149(2) Uani d . . . 1 . .
C C3 0.24799(11) 0.50905(13) 0.21759(13) 0.0170(2) Uani d . . . 1 . .
H H3 0.3259 0.5427 0.2411 0.02 Uiso calc U . R 1 . .
C C4 0.14849(11) 0.56471(13) 0.27804(13) 0.0183(2) Uani d . . . 1 . .
H H4 0.1575 0.6371 0.3442 0.022 Uiso calc U . R 1 . .
C C5 0.03551(11) 0.51400(13) 0.24122(13) 0.0176(2) Uani d . . . 1 . .
H H5 -0.0324 0.5524 0.283 0.021 Uiso calc U . R 1 . .
C C6 0.01977(11) 0.40816(13) 0.14446(13) 0.0166(2) Uani d . . . 1 . .
H H6 -0.0586 0.3761 0.1209 0.02 Uiso calc U . R 1 . .
C C7 0.11713(11) 0.34845(12) 0.08149(12) 0.0144(2) Uani d . . . 1 . .
C C8 0.10201(12) 0.23469(13) -0.02328(13) 0.0183(2) Uani d . . . 1 . .
H H8A 0.0167 0.215 -0.0396 0.027 Uiso calc U . R 1 . .
H H8B 0.143 0.1528 0.0133 0.027 Uiso calc U . R 1 . .
H H8C 0.1364 0.262 -0.112 0.027 Uiso calc U . R 1 . .
N N1 0.41460(10) 0.29880(12) 0.00960(12) 0.0195(2) Uani d . . . 1 . .
H H1 0.4686(15) 0.2698(18) -0.0321(18) 0.023 Uiso d U . . 1 . .
As As1 0.66121(2) 0.43454(2) 0.30257(2) 0.01374(4) Uani d . . . 1 . .
F F1 0.58239(8) 0.28683(9) 0.34798(10) 0.02906(19) Uani d . . . 1 . .
F F2 0.73694(7) 0.58031(8) 0.25681(9) 0.02596(18) Uani d . . . 1 . .
F F3 0.79135(7) 0.36170(9) 0.36721(9) 0.02676(18) Uani d . . . 1 . .
F F4 0.63618(8) 0.50116(9) 0.46507(8) 0.02729(18) Uani d . . . 1 . .
F F5 0.52967(7) 0.50472(10) 0.23709(10) 0.03015(19) Uani d . . . 1 . .
F F6 0.68313(8) 0.36385(10) 0.14078(8) 0.02920(19) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.1291(17) ?
C1 C2 . 1.4298(16) ?
C2 C3 . 1.4054(17) ?
C2 C7 . 1.4103(16) ?
C3 C4 . 1.3864(17) ?
C3 H3 . 0.95 ?
C4 C5 . 1.3895(18) ?
C4 H4 . 0.95 ?
C5 C6 . 1.3917(18) ?
C5 H5 . 0.95 ?
C6 C7 . 1.3942(17) ?
C6 H6 . 0.95 ?
C7 C8 . 1.4988(17) ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
N1 H1 . 0.789(17) ?
As1 F4 . 1.7117(8) ?
As1 F3 . 1.7122(8) ?
As1 F6 . 1.7144(8) ?
As1 F5 . 1.7173(8) ?
As1 F2 . 1.7244(8) ?
As1 F1 . 1.7569(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 179.64(15) ?
C3 C2 C7 . . 123.10(11) ?
C3 C2 C1 . . 118.30(11) ?
C7 C2 C1 . . 118.60(11) ?
C4 C3 C2 . . 118.41(11) ?
C4 C3 H3 . . 120.8 ?
C2 C3 H3 . . 120.8 ?
C3 C4 C5 . . 119.60(12) ?
C3 C4 H4 . . 120.2 ?
C5 C4 H4 . . 120.2 ?
C4 C5 C6 . . 121.37(11) ?
C4 C5 H5 . . 119.3 ?
C6 C5 H5 . . 119.3 ?
C5 C6 C7 . . 121.11(12) ?
C5 C6 H6 . . 119.4 ?
C7 C6 H6 . . 119.4 ?
C6 C7 C2 . . 116.41(11) ?
C6 C7 C8 . . 121.92(11) ?
C2 C7 C8 . . 121.67(11) ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C1 N1 H1 . . 174.1(13) ?
F4 As1 F3 . . 90.22(4) ?
F4 As1 F6 . . 178.21(4) ?
F3 As1 F6 . . 90.13(4) ?
F4 As1 F5 . . 90.25(4) ?
F3 As1 F5 . . 178.97(4) ?
F6 As1 F5 . . 89.37(4) ?
F4 As1 F2 . . 90.81(4) ?
F3 As1 F2 . . 90.86(4) ?
F6 As1 F2 . . 90.94(4) ?
F5 As1 F2 . . 90.05(4) ?
F4 As1 F1 . . 89.31(4) ?
F3 As1 F1 . . 89.87(4) ?
F6 As1 F1 . . 88.94(4) ?
F5 As1 F1 . . 89.21(5) ?
F2 As1 F1 . . 179.26(4) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C7 C2 C3 C4 . . . . 0.42(18) ?
C1 C2 C3 C4 . . . . 179.93(11) ?
C2 C3 C4 C5 . . . . -0.34(18) ?
C3 C4 C5 C6 . . . . -0.06(19) ?
C4 C5 C6 C7 . . . . 0.42(19) ?
C5 C6 C7 C2 . . . . -0.34(17) ?
C5 C6 C7 C8 . . . . -179.80(11) ?
C3 C2 C7 C6 . . . . -0.08(18) ?
C1 C2 C7 C6 . . . . -179.59(11) ?
C3 C2 C7 C8 . . . . 179.38(11) ?
C1 C2 C7 C8 . . . . -0.13(17) ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method HF
####################################################################### 
# 
# 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_C8H6As2F12N2
_database_code_depnum_ccdc_archive 'CCDC 1469652'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_formula_moiety         'C8 H6 N2, 2(As F6)'
_chemical_formula_sum            'C8 H6 As2 F12 N2'
_chemical_formula_iupac          ?
_chemical_formula_weight         507.99

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   6.1068(5)
_cell_length_b                   12.0339(10)
_cell_length_c                   9.5336(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.3970(10)
_cell_angle_gamma                90
_cell_volume                     693.10(10)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9822
_cell_measurement_theta_min      2.7439
_cell_measurement_theta_max      30.4968
_cell_measurement_temperature    100.(2)

_exptl_crystal_description       rod
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_size_max          0.269
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.065
_exptl_crystal_density_diffrn    2.434
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484

_exptl_absorpt_coefficient_mu    4.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5 (Bruker AXS, 2014)'
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  0.74

_exptl_special_details           
;
;

_diffrn_ambient_temperature      100.(2)

_diffrn_source                   'fine-focus tube'
_diffrn_source_type              ?

_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'

_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            13844
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_theta_min         2.74
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_full        30.51
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13

_refine_special_details          
;
;

_reflns_number_total             2116
_reflns_number_gt                1958
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0171
_refine_ls_R_factor_gt           0.0145
_refine_ls_wR_factor_gt          0.0355
_refine_ls_wR_factor_ref         0.0363
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.072
_refine_ls_number_reflns         2116
_refine_ls_number_parameters     112
_refine_ls_number_restraints     0
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+0.2971P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.323
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_cell_refinement       'APEX2 v2014.11-0 (Bruker AXS, 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS, 2013)'
_computing_structure_solution    'SHELXTL XT 2014/4 (Bruker AXS, 2014)'
_computing_structure_refinement  'SHELXTL XL 2014/7 (Bruker AXS, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXTL XT 2014/4 (Bruker AXS, 2014)'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 -0.15683(19) 0.59048(10) 0.23655(12) 0.0150(2) Uani d . . . 1 . .
C C2 -0.07617(19) 0.54421(9) 0.11485(12) 0.0135(2) Uani d . . . 1 . .
C C3 0.12466(19) 0.48689(10) 0.13571(12) 0.0148(2) Uani d . . . 1 . .
H H3 0.2058 0.4787 0.228 0.018 Uiso calc U . R 1 . .
C C4 0.20306(19) 0.44215(10) 0.01861(12) 0.0151(2) Uani d . . . 1 . .
H H4 0.3397 0.4031 0.0287 0.018 Uiso calc U . R 1 . .
N N1 -0.22288(18) 0.62615(9) 0.33111(11) 0.0178(2) Uani d . . . 1 . .
H H1 -0.286(3) 0.6514(15) 0.4027(17) 0.021 Uiso d U . . 1 . .
As As1 0.68887(2) 0.31457(2) 0.41911(2) 0.01170(4) Uani d . . . 1 . .
F F1 0.42102(13) 0.29715(7) 0.46720(9) 0.02271(17) Uani d . . . 1 . .
F F2 0.94651(13) 0.33234(8) 0.37160(9) 0.02534(18) Uani d . . . 1 . .
F F3 0.57326(13) 0.39898(7) 0.28259(8) 0.02144(16) Uani d . . . 1 . .
F F4 0.72493(13) 0.42804(6) 0.53002(8) 0.02191(16) Uani d . . . 1 . .
F F5 0.79476(14) 0.22925(7) 0.55548(8) 0.02509(17) Uani d . . . 1 . .
F F6 0.63581(13) 0.20098(6) 0.31078(8) 0.01990(15) Uani d . . . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N1 . 1.1250(16) ?
C1 C2 . 1.4373(16) ?
C2 C3 . 1.3958(16) ?
C2 C4 3_565 1.3994(16) ?
C3 C4 . 1.3863(16) ?
C3 H3 . 0.95 ?
C4 C2 3_565 1.3994(16) ?
C4 H4 . 0.95 ?
N1 H1 . 0.886(17) ?
As1 F5 . 1.7080(8) ?
As1 F2 . 1.7130(8) ?
As1 F6 . 1.7153(7) ?
As1 F3 . 1.7193(7) ?
As1 F4 . 1.7214(7) ?
As1 F1 . 1.7745(8) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C1 C2 . . 179.02(13) ?
C3 C2 C4 . 3_565 123.09(10) ?
C3 C2 C1 . . 118.29(10) ?
C4 C2 C1 3_565 . 118.62(10) ?
C4 C3 C2 . . 118.48(10) ?
C4 C3 H3 . . 120.8 ?
C2 C3 H3 . . 120.8 ?
C3 C4 C2 . 3_565 118.43(11) ?
C3 C4 H4 . . 120.8 ?
C2 C4 H4 3_565 . 120.8 ?
C1 N1 H1 . . 175.0(11) ?
F5 As1 F2 . . 90.92(4) ?
F5 As1 F6 . . 89.80(4) ?
F2 As1 F6 . . 92.31(4) ?
F5 As1 F3 . . 178.02(4) ?
F2 As1 F3 . . 91.01(4) ?
F6 As1 F3 . . 89.68(4) ?
F5 As1 F4 . . 90.52(4) ?
F2 As1 F4 . . 91.34(4) ?
F6 As1 F4 . . 176.33(4) ?
F3 As1 F4 . . 89.88(4) ?
F5 As1 F1 . . 89.61(4) ?
F2 As1 F1 . . 179.47(4) ?
F6 As1 F1 . . 87.78(4) ?
F3 As1 F1 . . 88.47(4) ?
F4 As1 F1 . . 88.57(4) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C4 C2 C3 C4 3_565 . . . 0.5(2) ?
C1 C2 C3 C4 . . . . -179.99(11) ?
C2 C3 C4 C2 . . . 3_565 -0.52(19) ?


_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_solvent_exptl_crystal_recrystallization_method HF
