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_7718742
_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 Cl C N H'
_chemical_formula_sum            'C28 H48 Br3.95 Cd5 Cl14.05 N8'
_chemical_formula_weight         1872.58
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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             2025-03-10T17:12:45-00:00
_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                93.7070(10)
_cell_angle_beta                 90.9100(10)
_cell_angle_gamma                101.3830(10)
_cell_formula_units_Z            1
_cell_length_a                   7.5987(2)
_cell_length_b                   11.7771(3)
_cell_length_c                   15.6318(3)
_cell_measurement_reflns_used    9937
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.76
_cell_measurement_theta_min      2.61
_cell_measurement_wavelength     0.71076
_cell_volume                     1367.93(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      273(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      -0.011243
_diffrn_orient_matrix_UB_12      -0.085869
_diffrn_orient_matrix_UB_13      -0.010185
_diffrn_orient_matrix_UB_21      0.003081
_diffrn_orient_matrix_UB_22      0.008126
_diffrn_orient_matrix_UB_23      -0.063271
_diffrn_orient_matrix_UB_31      0.133793
_diffrn_orient_matrix_UB_32      0.009925
_diffrn_orient_matrix_UB_33      0.002486
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1445
_diffrn_reflns_av_unetI/netI     0.0604
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50748
_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         28.323
_diffrn_reflns_theta_min         2.613
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    5.516
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
        SADABS-2016/2 - Bruker AXS area detector scaling and absorption correcti
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             889
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.119
_exptl_crystal_size_min          0.039
_refine_diff_density_max         1.766
_refine_diff_density_min         -1.454
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     279
_refine_ls_number_reflns         6792
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0924P)^2^+3.6199P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.139
_refine_ls_wR_factor_ref         0.1662
_reflns_Friedel_coverage         0
_reflns_number_gt                4808
_reflns_number_total             6792
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00908a2.cif
_cod_data_source_block           Cl80
_cod_depositor_comments
'Adding full bibliography for 7718739--7718742.cif.'
_cod_database_code               7718742
_shelx_estimated_absorpt_t_min   0.422
_shelx_estimated_absorpt_t_max   0.814
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              87605
_shelx_hkl_checksum              47012