Zero-dimensional organic–inorganic hybrid zinc halide with broadband yellow light emission
Liu, Yu-Hang; Wang, Wen-Qi; Zhang, Bing-Lin; Wang, Yu-Jiao; Ren, Meng-Ping; Jing, Zhihong; Yue, Cheng-Yang; CrystEngComm 25 (2023) 444–449; doi:10.1039/D2CE01342H

data_7245900
_publ_section_title
;
 Zero-dimensional organic--inorganic hybrid zinc halide with broadband
 yellow light emission
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              444
_journal_page_last               449
_journal_paper_doi               10.1039/D2CE01342H
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C14 H20 Br4 N2 Zn'
_chemical_formula_sum            'C14 H20 Br4 N2 Zn'
_chemical_formula_weight         601.33
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-11-07 deposited with the CCDC.	2022-11-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.3750(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   27.5957(4)
_cell_length_b                   8.22990(10)
_cell_length_c                   17.9221(3)
_cell_measurement_reflns_used    9587
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.56
_cell_measurement_theta_min      2.77
_cell_volume                     4045.12(10)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_unetI/netI     0.0246
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10010
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         66.593
_diffrn_reflns_theta_min         3.223
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    10.899
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(J. Appl. Cryst. 2013, 46, 252-254)'
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_exptl_transmission_factor_max   0.717
_exptl_transmission_factor_min   0.547
_refine_diff_density_max         0.679
_refine_diff_density_min         -1.586
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.154
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         3549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.154
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0432
_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^)+(0.0645P)^2^+4.0314P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1074
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3248
_reflns_number_total             3549
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01342h2.cif
_cod_data_source_block           1
_cod_depositor_comments          'Adding full bibliography for 7245900.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7245900
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.208
_shelx_estimated_absorpt_t_max   0.231
_shelx_res_checksum              93342
_shelx_hkl_checksum              85668