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_7061955
_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           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_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
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_cell_length_b                   7.3677(7)
_cell_length_c                   31.746(3)
_cell_measurement_reflns_used    7977
_cell_measurement_temperature    303(2)
_cell_measurement_theta_max      30.02
_cell_measurement_theta_min      3.87
_cell_volume                     1762.4(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      303(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.877
_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       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            10768
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.877
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.613
_diffrn_reflns_theta_min         2.993
_exptl_absorpt_coefficient_mu    2.070
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_refine_diff_density_max         1.573
_refine_diff_density_min         -2.440
_refine_diff_density_rms         0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         2179
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0689
_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^)+(0.1071P)^2^+16.8779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1724
_refine_ls_wR_factor_ref         0.2653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1488
_reflns_number_total             2179
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03330e2.cif
_cod_data_source_block           1
_cod_database_code               7061955
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              37514