Dimensionality-driven photoluminescence enhancement in Cl/Br mixed-halide organic-inorganic hybrid cadmium halides.
Kim, Boyoung; Ok, Kang Min; Dalton transactions (Cambridge, England : 2003) 54 (2025) 9261–9269; doi:10.1039/d5dt00908a

data_7718739
_publ_section_title
;
 Dimensionality-driven photoluminescence enhancement in Cl/Br mixed-halide
 organic-inorganic hybrid cadmium halides.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9261
_journal_page_last               9269
_journal_paper_doi               10.1039/d5dt00908a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'Cd Br C H N O'
_chemical_formula_sum            'C7 H12 Br4 Cd N2 O0'
_chemical_formula_weight         556.23
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.5
_audit_creation_date             2025-04-02T13:18:31-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2025-04-16 deposited with the CCDC.	2025-05-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.1430(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2195(2)
_cell_length_b                   21.8680(6)
_cell_length_c                   9.3469(2)
_cell_measurement_reflns_used    9636
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.08
_cell_measurement_theta_min      2.42
_cell_measurement_wavelength     0.71076
_cell_volume                     1437.00(6)
_computing_cell_refinement       'SAINT V8.40B integration software'
_computing_data_collection       'Bruker APEX5 software'
_computing_data_reduction        'Bruker APEX5 software'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector                 'PHOTON II CPAD detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type       'x-axis to radiation source'
_diffrn_orient_matrix_UB_11      0.028869
_diffrn_orient_matrix_UB_12      -0.009717
_diffrn_orient_matrix_UB_13      -0.044733
_diffrn_orient_matrix_UB_21      0.071654
_diffrn_orient_matrix_UB_22      -0.103742
_diffrn_orient_matrix_UB_23      0.006511
_diffrn_orient_matrix_UB_31      -0.119434
_diffrn_orient_matrix_UB_32      -0.034837
_diffrn_orient_matrix_UB_33      -0.006907
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0226
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            50619
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.368
_diffrn_reflns_theta_min         2.897
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    12.612
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.571
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.172
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.032
_refine_diff_density_max         1.49
_refine_diff_density_min         -1.125
_refine_diff_density_rms         0.124
_refine_ls_extinction_coef       0.0056(2)
_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   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     129
_refine_ls_number_reflns         2923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0303
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0191P)^2^+7.7775P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0775
_reflns_Friedel_coverage         0
_reflns_number_gt                2375
_reflns_number_total             2923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00908a2.cif
_cod_data_source_block           PureBr
_cod_depositor_comments
'Adding full bibliography for 7718739--7718742.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7718739
_shelx_estimated_absorpt_t_min   0.22
_shelx_estimated_absorpt_t_max   0.688
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              91374
_shelx_hkl_checksum              14353