Crystal growth, phase transition, and nuclear magnetic resonance of organic–inorganic hybrid perovskite NH2(CH3)2CdCl3
Lim, Ae Ran; Yoon, Ma Byong; RSC Advances 13 (2023) 26015–26022; doi:10.1039/D3RA04381A

data_7247302
_publ_section_title
;
 Crystal growth, phase transition, and nuclear magnetic resonance of
 organic--inorganic hybrid perovskite NH2(CH3)2CdCl3
;
_journal_issue                   37
_journal_name_full               'RSC Advances'
_journal_page_first              26015
_journal_page_last               26022
_journal_paper_doi               10.1039/D3RA04381A
_journal_volume                  13
_journal_year                    2023
_chemical_formula_moiety         'Cd Cl3, C2 H8 N '
_chemical_formula_sum            'C2 H8 Cd Cl3 N'
_chemical_formula_weight         264.84
_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
;
2023-04-24 deposited with the CCDC.	2023-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.525(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.6891(13)
_cell_length_b                   13.212(2)
_cell_length_c                   6.6851(10)
_cell_measurement_reflns_used    9984
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.37
_cell_volume                     759.0(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.989
_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  0.0582
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            14048
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.326
_diffrn_reflns_theta_min         3.446
_exptl_absorpt_coefficient_mu    3.827
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.3757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.318
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.360
_exptl_crystal_size_min          0.210
_refine_diff_density_max         0.878
_refine_diff_density_min         -0.984
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       0.0655(19)
_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   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     67
_refine_ls_number_reflns         1871
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0322P)^2^+0.5112P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0621
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1802
_reflns_number_total             1871
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3ra04381a1.cif
_cod_data_source_block           NH2(CH3)2CdCl3_200K_a
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7247302
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.310
_shelx_estimated_absorpt_t_max   0.500
_shelx_res_checksum              23730