Comprehensive study of organic–inorganic hybrid [N(C2H5)4]2CdBr4: crystal structure, phase transitions, and structural geometry
Kim, Sun Ha; Shin, Daiha; Ko, Yoon-Joo; Lim, Ae Ran; RSC Advances 15 (2025) 34939–34947; doi:10.1039/D5RA05828G

data_7250902
_publ_section_title
;
 Comprehensive study of organic--inorganic hybrid [N(C2H5)4]2CdBr4:
 crystal structure, phase transitions, and structural geometry
;
_journal_issue                   42
_journal_name_full               'RSC Advances'
_journal_page_first              34939
_journal_page_last               34947
_journal_paper_doi               10.1039/D5RA05828G
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety
'(N0)1/2, (C0 N0), (Br4 Cd), (C9 H20 N2), (C8 H20 N)'
_chemical_formula_sum            'C13 H30 Br4 Cd N4'
_chemical_formula_weight         674.45
_space_group_crystal_system      tetragonal
_space_group_IT_number           113
_space_group_name_Hall           'P -4 2ab'
_space_group_name_H-M_alt        'P -4 21 m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-08-01 deposited with the CCDC.	2025-09-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4605(3)
_cell_length_b                   13.4605(3)
_cell_length_c                   14.4058(4)
_cell_measurement_temperature    273(2)
_cell_volume                     2610.12(11)
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0522
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            66529
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.039
_diffrn_reflns_theta_min         2.071
_exptl_absorpt_coefficient_mu    6.962
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.503
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.205
_refine_diff_density_max         1.313
_refine_diff_density_min         -1.389
_refine_diff_density_rms         0.326
_refine_ls_abs_structure_details
;
 Flack x determined using 856 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.053(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     122
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.165
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          6.542
_refine_ls_shift/su_mean         0.163
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1709
_refine_ls_wR_factor_ref         0.2039
_reflns_Friedel_coverage         0.809
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                2512
_reflns_number_total             4779
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5ra05828g2.cif
_cod_data_source_block           20241104_Br4Cd_2_0m_a
_cod_original_cell_volume        2610.12(14)
_cod_database_code               7250902
_shelx_shelxl_version_number     2019/1
_shelx_estimated_absorpt_t_min   0.128
_shelx_estimated_absorpt_t_max   0.329
_shelx_res_checksum              71039
_shelx_hkl_checksum              93103