####################################################################### 
# 
# 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_neutron295K
_database_code_depnum_ccdc_archive 'CCDC 1816150'
_audit_update_record             
;
2018-01-12 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            MA2AgInBr6
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C1 N1 H6), Ag1 In1 Br6'
_chemical_formula_sum            'C2 H12 Ag Br6 In N2'
_chemical_formula_weight         766.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
H H 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N N 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Br Br 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
In In 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Ag Ag 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'

_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   7.7414(5)
_cell_length_b                   7.7414(5)
_cell_length_c                   7.0841(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     367.67(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2116
_cell_measurement_theta_min      7.39
_cell_measurement_theta_max      78.26

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.461
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.150
_exptl_crystal_size_mid          0.900
_exptl_crystal_size_min          0.850
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.978
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_coefficient_mu    0.1991
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_process_details   
; 
C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975).
;

_exptl_absorpt_special_details   
; 
Neutron linear absorption coefficient is wavelength dependent.
For each peak, the absorption coefficient mu is calculated as:
          mu = 0.8930 + 1.9750/1.7982 * wavelength  [cm⁻¹]
where 
 0.8930 cm^-1 is the absorption coefficient for total scattering;
 1.9750 cm^-1 is the absorption coefficient for true absorption at 1.7982 A.
 
The value of 0.1991 (mm⁻¹) shown in _exptl_absorpt_coefficient_mu 
is the sample absorption coefficient for neutron wavelength at 1.0 Å.
;

_exptl_special_details           
;
Symmetry equivalent reflections were not merged for refinement due to
wavelength dependence of extinction. The disordered methylammonium cation 
was refined with RIGU, EADP and SADI restraints. Hydrogen atoms were refined with 
DFIX constraints. 
.
;

_diffrn_ambient_temperature      295(2)
_diffrn_radiation_wavelength     
0.6 # wavelengths in th range "0.40- 3.49" Angstrom
_diffrn_radiation_wavelength_details 'Based on neutron time of flight'
_diffrn_radiation_type           neutrons
_diffrn_source                   'The ORNL Spallation Neutron Scource'
_diffrn_measurement_device_type  TOPAZ
_diffrn_measurement_method       'time-of-flight Laue'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2695
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         7.387
_diffrn_reflns_theta_max         78.264
_diffrn_reflns_theta_full        25.214
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measured_fraction_theta_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_point_group_measured_fraction_full 0.918
_reflns_number_total             2695
_reflns_number_gt                2381
_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       'SNS PyDas'
_computing_cell_refinement       Mantidplot
_computing_data_reduction        Mantidplot
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0585P)²+0.0198P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.18(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2695
_refine_ls_number_parameters     85
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1202
_refine_ls_wR_factor_gt          0.1144
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.066
_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
In1 In 0.0000 0.0000 0.0000 0.0235(11) Uani 1 12 d S TU P . .
Ag1 Ag 0.0000 0.0000 0.5000 0.0677(18) Uani 1 12 d S TU P . .
Br1 Br 0.3216(2) 0.16081(12) 0.2210(2) 0.0443(7) Uani 1 2 d S TU P . .
N1 N 0.364(11) 0.701(7) 0.1611(9) 0.053(8) Uani 0.1667 1 d D U P A -1
H11 H 0.361(8) 0.828(6) 0.135(9) 0.083(13) Uani 0.1667 1 d . U P A -1
H12 H 0.266(11) 0.588(7) 0.073(4) 0.080(17) Uani 0.1667 1 d . U P A -1
H13 H 0.498(7) 0.719(6) 0.127(8) 0.068(13) Uani 0.1667 1 d . U P A -1
C1 C 0.310(13) 0.640(10) 0.3568(10) 0.049(7) Uani 0.1667 1 d D U P A -1
H14 H 0.301(11) 0.500(5) 0.383(10) 0.086(13) Uani 0.1667 1 d . U P A -1
H15 H 0.164(7) 0.613(5) 0.391(10) 0.068(12) Uani 0.1667 1 d . U P A -1
H16 H 0.421(10) 0.754(7) 0.442(5) 0.082(18) Uani 0.1667 1 d . U P A -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_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 Br1 2.6646(14) 7 ?
In1 Br1 2.6646(14) 3 ?
In1 Br1 2.6646(14) . ?
In1 Br1 2.6646(14) 9 ?
In1 Br1 2.6647(14) 2 ?
In1 Br1 2.6647(14) 8 ?
Ag1 Br1 2.9250(19) 3 ?
Ag1 Br1 2.9250(19) 7_556 ?
Ag1 Br1 2.9250(19) 9_556 ?
Ag1 Br1 2.9250(19) . ?
Ag1 Br1 2.9250(19) 2 ?
Ag1 Br1 2.9250(19) 8_556 ?
N1 H13 1.01(8) . ?
N1 H11 1.01(7) . ?
N1 H12 1.03(6) . ?
N1 C1 1.456(15) . ?
C1 H16 1.06(6) . ?
C1 H15 1.07(10) . ?
C1 H14 1.07(8) . ?

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
Br1 In1 Br1 91.02(6) 7 3 ?
Br1 In1 Br1 180.0 7 . ?
Br1 In1 Br1 88.98(6) 3 . ?
Br1 In1 Br1 88.98(6) 7 9 ?
Br1 In1 Br1 180.0 3 9 ?
Br1 In1 Br1 91.02(6) . 9 ?
Br1 In1 Br1 91.02(6) 7 2 ?
Br1 In1 Br1 88.98(6) 3 2 ?
Br1 In1 Br1 88.98(6) . 2 ?
Br1 In1 Br1 91.02(6) 9 2 ?
Br1 In1 Br1 88.98(6) 7 8 ?
Br1 In1 Br1 91.02(6) 3 8 ?
Br1 In1 Br1 91.02(6) . 8 ?
Br1 In1 Br1 88.98(6) 9 8 ?
Br1 In1 Br1 180.0 2 8 ?
Br1 Ag1 Br1 100.65(4) 3 7_556 ?
Br1 Ag1 Br1 180.0 3 9_556 ?
Br1 Ag1 Br1 79.35(4) 7_556 9_556 ?
Br1 Ag1 Br1 79.35(4) 3 . ?
Br1 Ag1 Br1 180.0 7_556 . ?
Br1 Ag1 Br1 100.65(4) 9_556 . ?
Br1 Ag1 Br1 79.35(4) 3 2 ?
Br1 Ag1 Br1 100.65(4) 7_556 2 ?
Br1 Ag1 Br1 100.65(4) 9_556 2 ?
Br1 Ag1 Br1 79.35(4) . 2 ?
Br1 Ag1 Br1 100.65(4) 3 8_556 ?
Br1 Ag1 Br1 79.35(4) 7_556 8_556 ?
Br1 Ag1 Br1 79.35(4) 9_556 8_556 ?
Br1 Ag1 Br1 100.65(4) . 8_556 ?
Br1 Ag1 Br1 180.00(5) 2 8_556 ?
In1 Br1 Ag1 78.49(4) . . ?
H13 N1 H11 110(5) . . ?
H13 N1 H12 104(7) . . ?
H11 N1 H12 111(6) . . ?
H13 N1 C1 112(7) . . ?
H11 N1 C1 110(7) . . ?
H12 N1 C1 109(3) . . ?
H16 C1 H15 112(7) . . ?
H16 C1 H14 111(7) . . ?
H15 C1 H14 104(5) . . ?
H16 C1 N1 107(4) . . ?
H15 C1 N1 112(7) . . ?
H14 C1 N1 111(7) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H11 Br1 1.01(7) 2.81(7) 3.76(8) 156(5) 1_565
N1 H12 Br1 1.03(6) 2.75(5) 3.72(3) 156(7) 9
N1 H13 Br1 1.01(8) 2.76(5) 3.43(5) 125(4) 7_665
N1 H13 Br1 1.01(8) 2.89(7) 3.79(10) 150(4) 3_665
C1 H14 Br1 1.07(8) 2.94(7) 3.88(10) 147(5) .
C1 H14 Br1 1.07(8) 3.08(7) 3.68(4) 116(5) 9_556
C1 H15 Br1 1.07(10) 3.05(8) 3.92(11) 139(5) 3_565
C1 H16 Br1 1.06(6) 2.97(5) 3.88(5) 145(5) 7_666

_refine_diff_density_max         0.244
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.051

# start Validation Reply Form
_vrf_PLAT088_neutron295K         
;
PROBLEM: Poor Data / Parameter Ratio ....................       3.56 Note  
RESPONSE: Symmetry equivalent reflections were not merged for refinement due to
          wavelength dependence in extinction. The Data to Parameter Ratio is 
          1695/85 = 19.94 by using unmerged reflections.
;
_vrf_PLAT881_neutron295K         
;
PROBLEM: No Datum for _diffrn_reflns_av_R_equivalents ...     Please Do ! 
RESPONSE: Data in HKLF2 Laue format are not merged due to wavelength 
          dependence in extinction. The number would be 0.1308 without 
          extinction correction.
;
# end Validation Reply Form




#===END

####################################################################### 
# 
# 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_neutron95K
_database_code_depnum_ccdc_archive 'CCDC 1816267'
_audit_update_record             
;
2018-01-10 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H12 Ag Br6 In N2'
_chemical_formula_weight         766.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
C C 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
N N 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Br Br 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
Ag Ag 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'
In In 0.0000 0.0000
'Neutron Data Booklet, ILL Grenoble, France (2003) ISBN 0-9704143-7-4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   7.6324(4)
_cell_length_b                   7.6324
_cell_length_c                   7.0554(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     355.94(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    95(2)
_cell_measurement_reflns_used    10839
_cell_measurement_theta_min      6.88
_cell_measurement_theta_max      79.10

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    3.575
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          1.760
_exptl_crystal_size_mid          0.750
_exptl_crystal_size_min          0.350
_shelx_estimated_absorpt_T_min   0.954
_shelx_estimated_absorpt_T_max   0.991
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_coefficient_mu    0.2032
_exptl_absorpt_correction_T_min  0.6423
_exptl_absorpt_correction_T_max  0.8858
_exptl_absorpt_process_details   
; 
C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975).
;

_exptl_absorpt_special_details   
; 
Neutron linear absorption coefficient is wavelength dependent.
For each peak, the absorption coefficient mu is calculated as:
          mu = 0.9110 + 2.0150/1.7982 * wavelength  [cm⁻¹]
where 
 0.9110 cm^-1 is the absorption coefficient for total scattering;
 2.0150 cm^-1 is the absorption coefficient for true absorption at 1.7982 A.
 
The value of 0.2032 (mm⁻¹) shown in _exptl_absorpt_coefficient_mu 
is the sample absorption coefficient for neutron wavelength at 1.0 Å.
;

_diffrn_ambient_temperature      95(2)
_diffrn_radiation_wavelength     0.6 # TOF Laue "0.40- 3.49"
_diffrn_radiation_wavelength_details 'Based on neutron time of flight'
_diffrn_radiation_type           neutron
_diffrn_source                   'The ORNL Spallation Neutron Scource'
_diffrn_measurement_device_type  TOPAZ
_diffrn_measurement_method       'time-of-flight Laue'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            1241
_diffrn_reflns_av_unetI/netI     0.0484
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         7.385
_diffrn_reflns_theta_max         78.437
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.885
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.885
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.885
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1241
_reflns_number_gt                1229
_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       'SNS PyDas'
_computing_cell_refinement       Mantidplot
_computing_data_reduction        Mantidplot
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          'Refined as a 4-component twin.,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)+(0.0282P)²+0.2085P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.31(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1241
_refine_ls_number_parameters     42
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_restrained_S_all      1.105
_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
In1 In 0.0000 0.0000 0.0000 0.0058(3) Uani 1 6 d S T P . .
Ag1 Ag 0.0000 0.0000 0.5000 0.0178(3) Uani 1 6 d S T P . .
Br1 Br 0.32342(8) 0.13553(8) 0.22264(8) 0.01323(10) Uani 1 1 d . . . . .
N1 N 0.6667 0.3333 0.84333(10) 0.02448(19) Uani 1 3 d S T P . .
H1 H 0.7795(6) 0.4658(5) 0.8942(4) 0.0749(9) Uani 1 1 d . . . . .
C1 C 0.6667 0.3333 0.63857(13) 0.0246(2) Uani 1 3 d S T P . .
H2 H 0.5460(6) 0.1919(5) 0.5904(4) 0.0789(10) 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
In1 Br1 2.6603(5) . ?
In1 Br1 2.6603(5) 4 ?
In1 Br1 2.6603(5) 5 ?
In1 Br1 2.6603(5) 2 ?
In1 Br1 2.6603(5) 6 ?
In1 Br1 2.6603(5) 3 ?
Ag1 Br1 2.9050(6) 6_556 ?
Ag1 Br1 2.9050(6) 3 ?
Ag1 Br1 2.9050(6) 5_556 ?
Ag1 Br1 2.9050(6) 2 ?
Ag1 Br1 2.9050(6) 4_556 ?
Ag1 Br1 2.9051(6) . ?
N1 H1 1.011(3) . ?
N1 H1 1.011(3) 3_665 ?
N1 H1 1.011(3) 2_655 ?
N1 C1 1.4446(11) . ?
C1 H2 1.066(3) 3_665 ?
C1 H2 1.066(3) . ?
C1 H2 1.066(3) 2_655 ?

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
Br1 In1 Br1 180.0 . 4 ?
Br1 In1 Br1 91.316(19) . 5 ?
Br1 In1 Br1 88.684(19) 4 5 ?
Br1 In1 Br1 88.684(19) . 2 ?
Br1 In1 Br1 91.316(19) 4 2 ?
Br1 In1 Br1 180.00(3) 5 2 ?
Br1 In1 Br1 91.316(19) . 6 ?
Br1 In1 Br1 88.684(19) 4 6 ?
Br1 In1 Br1 88.684(19) 5 6 ?
Br1 In1 Br1 91.316(19) 2 6 ?
Br1 In1 Br1 88.684(19) . 3 ?
Br1 In1 Br1 91.316(19) 4 3 ?
Br1 In1 Br1 91.316(19) 5 3 ?
Br1 In1 Br1 88.684(19) 2 3 ?
Br1 In1 Br1 180.00(3) 6 3 ?
Br1 Ag1 Br1 180.0 6_556 3 ?
Br1 Ag1 Br1 79.593(16) 6_556 5_556 ?
Br1 Ag1 Br1 100.407(16) 3 5_556 ?
Br1 Ag1 Br1 100.407(16) 6_556 2 ?
Br1 Ag1 Br1 79.593(16) 3 2 ?
Br1 Ag1 Br1 180.000(17) 5_556 2 ?
Br1 Ag1 Br1 79.593(16) 6_556 4_556 ?
Br1 Ag1 Br1 100.407(16) 3 4_556 ?
Br1 Ag1 Br1 79.593(16) 5_556 4_556 ?
Br1 Ag1 Br1 100.407(16) 2 4_556 ?
Br1 Ag1 Br1 100.407(16) 6_556 . ?
Br1 Ag1 Br1 79.593(16) 3 . ?
Br1 Ag1 Br1 100.407(16) 5_556 . ?
Br1 Ag1 Br1 79.593(16) 2 . ?
Br1 Ag1 Br1 180.0 4_556 . ?
In1 Br1 Ag1 78.536(15) . . ?
H1 N1 H1 108.1(2) . 3_665 ?
H1 N1 H1 108.1(2) . 2_655 ?
H1 N1 H1 108.1(2) 3_665 2_655 ?
H1 N1 C1 110.81(19) . . ?
H1 N1 C1 110.81(19) 3_665 . ?
H1 N1 C1 110.81(19) 2_655 . ?
H2 C1 H2 110.32(18) 3_665 . ?
H2 C1 H2 110.32(18) 3_665 2_655 ?
H2 C1 H2 110.32(18) . 2_655 ?
H2 C1 N1 108.61(19) 3_665 . ?
H2 C1 N1 108.61(19) . . ?
H2 C1 N1 108.61(19) 2_655 . ?

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
H1 N1 C1 H2 -59.9(3) . . . 3_665 ?
H1 N1 C1 H2 -179.9(3) 3_665 . . 3_665 ?
H1 N1 C1 H2 60.1(3) 2_655 . . 3_665 ?
H1 N1 C1 H2 -179.9(3) . . . . ?
H1 N1 C1 H2 60.1(3) 3_665 . . . ?
H1 N1 C1 H2 -59.9(3) 2_655 . . . ?
H1 N1 C1 H2 60.1(3) . . . 2_655 ?
H1 N1 C1 H2 -59.9(3) 3_665 . . 2_655 ?
H1 N1 C1 H2 -179.9(3) 2_655 . . 2_655 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 Br1 1.011(3) 2.805(4) 3.6468(5) 141.0(2) 5_666
N1 H1 Br1 1.011(3) 2.760(3) 3.5142(9) 131.7(3) 3_666
C1 H2 Br1 1.066(3) 3.012(3) 3.7147(10) 124.0(3) .

_refine_diff_density_max         0.705
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.155

# start Validation Reply Form
_vrf_PLAT112_neutron95K          
;
PROBLEM: ADDSYM Detects New (Pseudo) Symm. Elem.       63        100 %Fit  
RESPONSE: The crystal does not possess the extra symmetry element.
;
_vrf_PLAT113_neutron95K          
;
PROBLEM: ADDSYM Suggests Possible Pseudo/New  Space Group    P63/mmc Check 
RESPONSE: The space group suggested will introduce incrrectly additional 
disorders of In, Ag, Br and  methyl ammonium ions.
;

# end Validation Reply Form



#===END

####################################################################### 
# 
# 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_lt
_database_code_depnum_ccdc_archive 'CCDC 1824456'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-02-18 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H12 Ag Br6 In N2'
_chemical_formula_weight         766.29

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
Br Br -0.2901 2.4595 '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'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   7.6399(11)
_cell_length_b                   7.6399(11)
_cell_length_c                   7.0651(14)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     357.13(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    95.0(10)
_cell_measurement_reflns_used    6943
_cell_measurement_theta_min      2.8840
_cell_measurement_theta_max      32.5570

_exptl_crystal_description       'thick plate'
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.563
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   0.616
_exptl_transmission_factor_max   0.735
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.091
_exptl_absorpt_coefficient_mu    19.730
_exptl_absorpt_correction_T_min  0.36635
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      95.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1937
_diffrn_reflns_number            541
_diffrn_reflns_av_unetI/netI     0.0220
_diffrn_reflns_av_R_equivalents  0.0753
_diffrn_reflns_av_sigmaI/netI    0.0473
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.883
_diffrn_reflns_theta_max         27.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_reflns_number_total             541
_reflns_number_gt                541
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'


_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_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+0.1627P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014)'
_refine_ls_extinction_coef       none
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         541
_refine_ls_number_parameters     32
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0204
_refine_ls_wR_factor_ref         0.0486
_refine_ls_wR_factor_gt          0.0486
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          8.773
_refine_ls_shift/su_mean         0.275

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
In1 In 0.0000 0.0000 0.0000 0.00836(16) Uani 1 6 d S T P . .
Ag1 Ag 0.0000 0.0000 0.5000 0.0213(2) Uani 1 6 d S T P . .
Br1 Br 0.32366(6) 0.18808(6) 0.22239(7) 0.01627(16) Uani 1 1 d . . . . .
N1 N 0.3333 0.6667 0.1563(10) 0.0266(16) Uani 1 3 d S T P . .
H1 H 0.257(18) 0.744(18) 0.121(12) 0.09(3) Uiso 1 1 d . . . . .
C1 C 0.3333 0.6667 0.3622(12) 0.0276(18) Uani 1 3 d S T P . .
H2 H 0.344(9) 0.785(8) 0.409(9) 0.028(16) Uiso 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
In1 Br1 2.6636(5) 6 ?
In1 Br1 2.6636(5) 3 ?
In1 Br1 2.6636(5) 4 ?
In1 Br1 2.6636(5) . ?
In1 Br1 2.6636(5) 5 ?
In1 Br1 2.6636(5) 2 ?
Ag1 Br1 2.9108(6) 6_556 ?
Ag1 Br1 2.9108(6) 3 ?
Ag1 Br1 2.9108(6) 4_556 ?
Ag1 Br1 2.9108(6) . ?
Ag1 Br1 2.9108(6) 5_556 ?
Ag1 Br1 2.9108(6) 2 ?
N1 C1 1.455(10) . ?

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
Br1 In1 Br1 180.000(13) 6 3 ?
Br1 In1 Br1 88.741(17) 6 4 ?
Br1 In1 Br1 91.259(17) 3 4 ?
Br1 In1 Br1 91.259(17) 6 . ?
Br1 In1 Br1 88.741(17) 3 . ?
Br1 In1 Br1 180.0 4 . ?
Br1 In1 Br1 88.741(18) 6 5 ?
Br1 In1 Br1 91.259(17) 3 5 ?
Br1 In1 Br1 88.741(17) 4 5 ?
Br1 In1 Br1 91.258(17) . 5 ?
Br1 In1 Br1 91.259(17) 6 2 ?
Br1 In1 Br1 88.741(18) 3 2 ?
Br1 In1 Br1 91.259(17) 4 2 ?
Br1 In1 Br1 88.742(17) . 2 ?
Br1 In1 Br1 180.00(2) 5 2 ?
Br1 Ag1 Br1 180.0 6_556 3 ?
Br1 Ag1 Br1 79.571(16) 6_556 4_556 ?
Br1 Ag1 Br1 100.429(16) 3 4_556 ?
Br1 Ag1 Br1 100.429(17) 6_556 . ?
Br1 Ag1 Br1 79.571(17) 3 . ?
Br1 Ag1 Br1 180.0 4_556 . ?
Br1 Ag1 Br1 79.571(17) 6_556 5_556 ?
Br1 Ag1 Br1 100.429(17) 3 5_556 ?
Br1 Ag1 Br1 79.571(16) 4_556 5_556 ?
Br1 Ag1 Br1 100.429(16) . 5_556 ?
Br1 Ag1 Br1 100.429(17) 6_556 2 ?
Br1 Ag1 Br1 79.571(17) 3 2 ?
Br1 Ag1 Br1 100.429(16) 4_556 2 ?
Br1 Ag1 Br1 79.571(16) . 2 ?
Br1 Ag1 Br1 180.0 5_556 2 ?
In1 Br1 Ag1 78.511(17) . . ?

_refine_diff_density_max         1.371
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.224



#===END

####################################################################### 
# 
# 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_final
_database_code_depnum_ccdc_archive 'CCDC 1824457'
_audit_update_record             
;
2018-02-16 deposited with the CCDC.
2018-02-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 H12 Ag Br6 In N2'
_chemical_formula_weight         766.29

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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 '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      trigonal
_space_group_IT_number           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 3 2"'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   7.7020(10)
_cell_length_b                   7.7020(10)
_cell_length_c                   7.0720(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     363.31(11)
_cell_formula_units_Z            1
_cell_measurement_temperature    213(2)
_cell_measurement_reflns_used    3687
_cell_measurement_theta_min      2.8890
_cell_measurement_theta_max      30.3380

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    3.502
_exptl_crystal_F_000             344
_exptl_transmission_factor_min   0.6236
_exptl_transmission_factor_max   0.7354
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.018
_exptl_absorpt_coefficient_mu    19.394
_shelx_estimated_absorpt_T_min   0.698
_shelx_estimated_absorpt_T_max   0.722
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_type   multi-scan

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      213(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Atlas
_diffrn_detector_area_resol_mean 5.1937
_diffrn_reflns_number            6600
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.880
_diffrn_reflns_theta_max         30.404
_diffrn_reflns_theta_full        30.404
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_reflns_number_total             445
_reflns_number_gt                424
_reflns_threshold_expression     'I > 2σ(I)'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'

_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0270P)²+0.5033P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.189(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         445
_refine_ls_number_parameters     26
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0569
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_restrained_S_all      1.135
_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
In1 In 0.0000 0.0000 0.0000 0.0152(2) Uani 1 12 d S T P . .
Ag1 Ag 0.0000 0.0000 0.5000 0.0468(3) Uani 1 12 d S T P . .
Br1 Br 0.32284(6) 0.16142(3) 0.22171(6) 0.0337(2) Uani 1 2 d S T P . .
N1 N 0.373(5) 0.705(7) 0.1574(14) 0.027(7) Uani 0.1667 1 d D . P A -1
H1A H 0.3768 0.8146 0.1120 0.040 Uiso 0.1667 1 calc R U P A -1
H1B H 0.2828 0.5983 0.0932 0.040 Uiso 0.1667 1 calc R U P A -1
H1C H 0.4930 0.7161 0.1455 0.040 Uiso 0.1667 1 calc R U P A -1
C1 C 0.317(8) 0.682(12) 0.3573(13) 0.027(7) Uani 0.1667 1 d D . P A -1
H1D H 0.2995 0.5566 0.4031 0.040 Uiso 0.1667 1 calc R U P A -1
H1E H 0.1932 0.6826 0.3715 0.040 Uiso 0.1667 1 calc R U P A -1
H1F H 0.4202 0.7900 0.4285 0.040 Uiso 0.1667 1 calc R U P A -1


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
In1 Br1 2.6637(5) 7 ?
In1 Br1 2.6637(5) 8 ?
In1 Br1 2.6637(5) 2 ?
In1 Br1 2.6637(5) 9 ?
In1 Br1 2.6637(5) 3 ?
In1 Br1 2.6637(5) . ?
Ag1 Br1 2.9172(5) . ?
Ag1 Br1 2.9172(5) 9_556 ?
Ag1 Br1 2.9172(5) 3 ?
Ag1 Br1 2.9172(5) 2 ?
Ag1 Br1 2.9172(5) 8_556 ?
Ag1 Br1 2.9172(5) 7_556 ?
N1 C1 1.463(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
Br1 In1 Br1 88.870(16) 7 8 ?
Br1 In1 Br1 91.130(16) 7 2 ?
Br1 In1 Br1 180.000(15) 8 2 ?
Br1 In1 Br1 88.870(16) 7 9 ?
Br1 In1 Br1 88.870(16) 8 9 ?
Br1 In1 Br1 91.130(16) 2 9 ?
Br1 In1 Br1 91.130(16) 7 3 ?
Br1 In1 Br1 91.130(16) 8 3 ?
Br1 In1 Br1 88.870(16) 2 3 ?
Br1 In1 Br1 180.000(19) 9 3 ?
Br1 In1 Br1 180.0 7 . ?
Br1 In1 Br1 91.131(16) 8 . ?
Br1 In1 Br1 88.869(16) 2 . ?
Br1 In1 Br1 91.130(16) 9 . ?
Br1 In1 Br1 88.870(16) 3 . ?
Br1 Ag1 Br1 100.526(14) . 9_556 ?
Br1 Ag1 Br1 79.474(14) . 3 ?
Br1 Ag1 Br1 180.000(14) 9_556 3 ?
Br1 Ag1 Br1 79.473(14) . 2 ?
Br1 Ag1 Br1 100.527(14) 9_556 2 ?
Br1 Ag1 Br1 79.473(14) 3 2 ?
Br1 Ag1 Br1 100.527(14) . 8_556 ?
Br1 Ag1 Br1 79.473(14) 9_556 8_556 ?
Br1 Ag1 Br1 100.527(14) 3 8_556 ?
Br1 Ag1 Br1 180.000(12) 2 8_556 ?
Br1 Ag1 Br1 180.0 . 7_556 ?
Br1 Ag1 Br1 79.473(14) 9_556 7_556 ?
Br1 Ag1 Br1 100.527(14) 3 7_556 ?
Br1 Ag1 Br1 100.527(14) 2 7_556 ?
Br1 Ag1 Br1 79.473(14) 8_556 7_556 ?
In1 Br1 Ag1 78.485(15) . . ?

_refine_diff_density_max         1.631
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.169




