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_4003085
_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         CsInBr3
_chemical_formula_sum            'Br3 Cs In'
_chemical_formula_weight         487.46
_chemical_name_common            Cesium_Indium_Bromide
_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             2019-03-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_b                   17.8982(6)
_cell_length_c                   11.5351(5)
_cell_measurement_reflns_used    6015
_cell_measurement_temperature    293(2)
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_cell_volume                     3695.2(2)
_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_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'QuazarTM optics'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0448
_diffrn_reflns_av_unetI/netI     0.0214
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10925
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.360
_diffrn_reflns_theta_min         2.100
_diffrn_source                   microsource
_exptl_absorpt_coefficient_mu    24.145
_exptl_absorpt_correction_T_max  0.284
_exptl_absorpt_correction_T_min  0.181
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
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_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     71
_refine_ls_number_reflns         1998
_refine_ls_number_restraints     0
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_refine_ls_R_factor_gt           0.1001
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1818P)^2^+205.9487P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2965
_refine_ls_wR_factor_ref         0.3163
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1538
_reflns_number_total             1998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b04095_si_005.cif
_cod_data_source_block           fin
_cod_original_cell_volume        3695.2(3)
_cod_database_code               4003085
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.711
_oxdiff_exptl_absorpt_empirical_full_max 1.476
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.582(13)
 0.418(13)
;
_shelx_res_checksum              19011
_shelx_hkl_checksum              53054
_olex2_submission_special_instructions 'No special instructions were received'