Perovskites with a Twist: Strong In1+ Off-Centering in the Mixed-Valent CsInX3 (X = Cl, Br)
McCall, Kyle M.; Friedrich, Daniel; Chica, Daniel G.; Cai, Weizhao; Stoumpos, Constantinos C.; Alexander, Grant C. B.; Deemyad, Shanti; Wessels, Bruce W.; Kanatzidis, Mercouri G.; Chemistry of Materials  (2019) –; doi:10.1021/acs.chemmater.9b04095

data_4003084
_publ_section_title
;
 Perovskites with a Twist: Strong In1+ Off-Centering in the Mixed-Valent
 CsInX3 (X = Cl, Br)
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b04095
_journal_year                    2019
_chemical_formula_moiety         CsInCl3
_chemical_formula_sum            'Cl3 Cs In'
_chemical_formula_weight         354.08
_chemical_name_common            Cesium_Indium_Chloride
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_atom_sites_solution_primary     dual
_audit_creation_date             2019-03-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   17.188(2)
_cell_length_b                   17.188(2)
_cell_length_c                   11.041(2)
_cell_measurement_reflns_used    9398
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      59.53
_cell_measurement_theta_min      2.29
_cell_volume                     3261.8(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'STOE IPDS II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0970
_diffrn_reflns_av_unetI/netI     0.0482
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11399
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.742
_diffrn_reflns_theta_min         1.67
_diffrn_source                   sealed-tube
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.205
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(X-SHAPE and X-RED32; Stoe & Cie, 2008)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.605
_exptl_crystal_description       block
_exptl_crystal_F_000             3100
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.237
_exptl_crystal_size_min          0.061
_exptl_transmission_factor_max   0.6428
_exptl_transmission_factor_min   0.2314
_refine_diff_density_max         3.761
_refine_diff_density_min         -2.882
_refine_diff_density_rms         0.369
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1621
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.197
_refine_ls_R_factor_all          0.1318
_refine_ls_R_factor_gt           0.0977
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3031
_refine_ls_wR_factor_ref         0.3318
_reflns_Friedel_coverage         0.000
_reflns_number_gt                974
_reflns_number_total             1621
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b04095_si_003.cif
_cod_data_source_block           csincl3
_cod_original_cell_volume        3261.8(11)
_cod_database_code               4003084
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.343(11)
 0.657(11)
;
_shelx_res_checksum              77058
_shelx_hkl_checksum              95315
_olex2_submission_special_instructions 'No special instructions were received'