#------------------------------------------------------------------------------
#$Date: 2019-11-17 08:56:24 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228974 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/08/7230875.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7230875
loop_
_publ_author_name
'Tran, Thao T.'
'Quintero, Michael A.'
'Arpino, Kathryn E.'
'Kelly, Zachary A.'
'Panella, Jessica R.'
'Wang, Xiaoping'
'McQueen, Tyrel M.'
_publ_section_title
;
 Chemically controlled crystal growth of (CH3NH3)2AgInBr6
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              5929
_journal_paper_doi               10.1039/C8CE00702K
_journal_volume                  20
_journal_year                    2018
_chemical_formula_sum            'C2 H12 Ag Br6 In N2'
_chemical_formula_weight         766.29
_space_group_crystal_system      trigonal
_space_group_IT_number           164
_space_group_name_Hall           '-P 3 2"'
_space_group_name_H-M_alt        'P -3 m 1'
_symmetry_space_group_name_Hall  '-P 3 2"'
_symmetry_space_group_name_H-M   'P -3 m 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-02-16 deposited with the CCDC.
2018-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.7020(10)
_cell_length_b                   7.7020(10)
_cell_length_c                   7.0720(10)
_cell_measurement_reflns_used    3687
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      30.3380
_cell_measurement_theta_min      2.8890
_cell_volume                     363.31(8)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1937
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0733
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6600
_diffrn_reflns_theta_full        30.404
_diffrn_reflns_theta_max         30.404
_diffrn_reflns_theta_min         2.880
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    19.394
_exptl_absorpt_correction_T_max  0.703
_exptl_absorpt_correction_T_min  0.683
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.020
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   0.7354
_exptl_transmission_factor_min   0.6236
_refine_diff_density_max         1.631
_refine_diff_density_min         -0.649
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.189(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     26
_refine_ls_number_reflns         445
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0270P)²+0.5033P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0569
_refine_ls_wR_factor_ref         0.0576
_reflns_number_gt                424
_reflns_number_total             445
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8ce00702k2.cif
_cod_data_source_block           final
_cod_depositor_comments
'Adding full bibliography for 7230872--7230875.cif.'
_cod_original_cell_volume        363.31(11)
_cod_database_code               7230875
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_min   0.698
_shelx_estimated_absorpt_t_max   0.722
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'
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_
_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'
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
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) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
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) .
