Chemically controlled crystal growth of (CH3NH3)2AgInBr6
Tran, Thao T.; Quintero, Michael A.; Arpino, Kathryn E.; Kelly, Zachary A.; Panella, Jessica R.; Wang, Xiaoping; McQueen, Tyrel M.; CrystEngComm 20 (2018) 5929–; doi:10.1039/C8CE00702K

data_7230875
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0270P)^2^+0.5033P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.698
_shelx_estimated_absorpt_t_max   0.722
_shelx_res_checksum              89273
_shelx_hkl_checksum              63262