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_7230872
_publ_section_title
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 Chemically controlled crystal growth of (CH3NH3)2AgInBr6
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_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_moiety         '2(C1 N1 H6), Ag1 In1 Br6'
_chemical_formula_sum            'C2 H12 Ag Br6 In N2'
_chemical_formula_weight         766.29
_chemical_name_common            MA2AgInBr6
_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   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
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2018-01-12 deposited with the CCDC.
2018-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   7.7414(5)
_cell_length_b                   7.7414(5)
_cell_length_c                   7.0841(7)
_cell_measurement_reflns_used    2116
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      78.26
_cell_measurement_theta_min      7.39
_cell_volume                     367.67(5)
_computing_cell_refinement       Mantidplot
_computing_data_collection       'SNS PyDas'
_computing_data_reduction        Mantidplot
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.918
_diffrn_measured_fraction_theta_max 0.899
_diffrn_measurement_device_type  TOPAZ
_diffrn_measurement_method       'time-of-flight Laue'
_diffrn_radiation_type           neutrons
_diffrn_radiation_wavelength     0.6
_diffrn_radiation_wavelength_details 'Based on neutron time of flight'
_diffrn_reflns_av_unetI/netI     0.0882
_diffrn_reflns_Laue_measured_fraction_full 0.918
_diffrn_reflns_Laue_measured_fraction_max 0.899
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2695
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.899
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         78.264
_diffrn_reflns_theta_min         7.387
_diffrn_source                   'The ORNL Spallation Neutron Scource'
_exptl_absorpt_coefficient_mu    0.1991
_exptl_absorpt_correction_T_max  0.8997
_exptl_absorpt_correction_T_min  0.6940
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
; 
C. W. Dwiggins, Jr., Acta Cryst. A31, 395 (1975).
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.461
_exptl_crystal_description       block
_exptl_crystal_F_000             344
_exptl_crystal_size_max          1.150
_exptl_crystal_size_mid          0.900
_exptl_crystal_size_min          0.850
_refine_diff_density_max         0.244
_refine_diff_density_min         -0.279
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       0.18(2)
_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   1.041
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2695
_refine_ls_number_restraints     67
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0545
_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^)+(0.0585P)^2^+0.0198P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1144
_refine_ls_wR_factor_ref         0.1202
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2381
_reflns_number_total             2695
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce00702k2.cif
_cod_data_source_block           neutron295K
_cod_depositor_comments
'Adding full bibliography for 7230872--7230875.cif.'
_cod_original_cell_volume        367.67(6)
_cod_database_code               7230872
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.971
_shelx_estimated_absorpt_t_max   0.978
_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 \%A.
;
_shelx_res_checksum              65271
_shelx_hkl_checksum              40906