A Cd-based perovskite with optical-electrical multifunctional response
Han, Li-Jun; Liu, Jia; Shao, Ting; Jia, Qiang-Qiang; Su, Chang-Yuan; Fu, Da-Wei; Lu, Hai-Feng; New Journal of Chemistry 46 (2022) 17928–17933; doi:10.1039/D2NJ03330E

data_7061954
_publ_section_title
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 A Cd-based perovskite with optical-electrical multifunctional response
;
_journal_issue                   37
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              17928
_journal_page_last               17933
_journal_paper_doi               10.1039/D2NJ03330E
_journal_volume                  46
_journal_year                    2022
_chemical_formula_sum            'C10 H16 Cd Cl4 N2 S2'
_chemical_formula_weight         482.57
_space_group_crystal_system      orthorhombic
_space_group_IT_number           69
_space_group_name_Hall           '-F 2 2'
_space_group_name_H-M_alt        'F m m m'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-06-13 deposited with the CCDC.	2022-08-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.459(4)
_cell_length_b                   7.598(3)
_cell_length_c                   31.724(13)
_cell_measurement_reflns_used    2233
_cell_measurement_temperature    430(2)
_cell_measurement_theta_max      21.76
_cell_measurement_theta_min      3.85
_cell_volume                     1797.9(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      430(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0911
_diffrn_reflns_av_unetI/netI     0.0358
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            8381
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.480
_diffrn_reflns_theta_max         24.480
_diffrn_reflns_theta_min         2.568
_exptl_absorpt_coefficient_mu    2.029
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_refine_diff_density_max         3.161
_refine_diff_density_min         -2.052
_refine_diff_density_rms         0.350
_refine_ls_extinction_coef       0.0060(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         448
_refine_ls_number_restraints     166
_refine_ls_restrained_S_all      42.332
_refine_ls_R_factor_all          0.1397
_refine_ls_R_factor_gt           0.1380
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0100P)^2^+800.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3462
_refine_ls_wR_factor_ref         0.3469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                441
_reflns_number_total             448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03330e2.cif
_cod_data_source_block           fmmm
_cod_original_cell_volume        1797.8(14)
_cod_database_code               7061954
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              37504