A promising 1D Cd-based hybrid perovskite-type for white-light emission with high-color-rendering index
Gassara, Mahdi; Msalmi, Rawia; Liu, Xinghui; Hassen, Fredj; Moliterni, Anna; Ben Hamadi, Naoufel; Guesmi, Ahlem; Khezami, Lotfi; Soltani, Taoufik; Naïli, Houcine; RSC Advances 12 (2022) 33516–33524; doi:10.1039/D2RA04676H

data_7245909
_publ_section_title
;
 A promising 1D Cd-based hybrid perovskite-type for white-light emission
 with high-color-rendering index
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              33516
_journal_page_last               33524
_journal_paper_doi               10.1039/D2RA04676H
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C18 H21 Br8 Cd N3'
_chemical_formula_weight         1031.06
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-06-26 deposited with the CCDC.	2022-11-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.590(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.4709(14)
_cell_length_b                   8.1826(10)
_cell_length_c                   23.466(4)
_cell_measurement_reflns_used    6444
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      2.72
_cell_volume                     2929.1(7)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0865
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64272
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_min         2.024
_exptl_absorpt_coefficient_mu    11.670
_exptl_absorpt_correction_T_max  0.353
_exptl_absorpt_correction_T_min  0.170
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_description       needle
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.225
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.679
_refine_diff_density_min         -1.139
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         6738
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0895
_refine_ls_R_factor_gt           0.0364
_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^)+(0.0316P)^2^+4.0639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0727
_refine_ls_wR_factor_ref         0.0914
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4209
_reflns_number_total             6738
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra04676h11.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7245909
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.179
_shelx_estimated_absorpt_t_max   0.388
_shelx_res_checksum              46232