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_7718741
_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 O H'
_chemical_formula_sum            'C7 H12 Br1.98 Cd Cl2.02 N2 O0'
_chemical_formula_weight         466.3
_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
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_audit_conform_dict_name         cif_core.dic
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_audit_creation_date             2025-04-02T13:12:59-00:00
_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                87.5680(10)
_cell_angle_beta                 87.9350(10)
_cell_angle_gamma                84.4990(10)
_cell_formula_units_Z            2
_cell_length_a                   6.5194(2)
_cell_length_b                   9.2971(3)
_cell_length_c                   11.4021(3)
_cell_measurement_reflns_used    9973
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.15
_cell_measurement_theta_min      2.78
_cell_measurement_wavelength     0.71076
_cell_volume                     686.94(4)
_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 0.996
_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      -0.065616
_diffrn_orient_matrix_UB_12      -0.09048
_diffrn_orient_matrix_UB_13      -0.013707
_diffrn_orient_matrix_UB_21      0.12852
_diffrn_orient_matrix_UB_22      -0.039996
_diffrn_orient_matrix_UB_23      -0.042367
_diffrn_orient_matrix_UB_31      0.054297
_diffrn_orient_matrix_UB_32      -0.043683
_diffrn_orient_matrix_UB_33      0.075703
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29037
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.417
_diffrn_reflns_theta_min         2.783
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    7.702
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.525
_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    2.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             439
_exptl_crystal_size_max          0.194
_exptl_crystal_size_mid          0.124
_exptl_crystal_size_min          0.118
_refine_diff_density_max         1.227
_refine_diff_density_min         -0.944
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       0.0080(8)
_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   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     133
_refine_ls_number_reflns         3458
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0313
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0317P)^2^+1.6396P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0863
_reflns_Friedel_coverage         0
_reflns_number_gt                2925
_reflns_number_total             3458
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00908a2.cif
_cod_data_source_block           Cl50
_cod_depositor_comments
'Adding full bibliography for 7718739--7718742.cif.'
_cod_database_code               7718741
_shelx_estimated_absorpt_t_min   0.317
_shelx_estimated_absorpt_t_max   0.463
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              14301
_shelx_hkl_checksum              19655