Unveiling the photophysical mechanisms in low-dimensional Zn/Cu-based metal halides.
Yang, Chuanyao; Zheng, Jia; Xu, Chang; Xiao, Chong; Chang, Yuanyuan; Zhou, Lei; Gong, Xiangnan; Chemical communications (Cambridge, England) 61 (2025) 4379–4382; doi:10.1039/d4cc06675h

data_7134264
_publ_section_title
;
 Unveiling the photophysical mechanisms in low-dimensional Zn/Cu-based
 metal halides.
;
_journal_issue                   22
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4379
_journal_page_last               4382
_journal_paper_doi               10.1039/d4cc06675h
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C6 H8 Br N2 Zn0.5'
_chemical_formula_sum            'C6 H8 Br N2 Zn0.5'
_chemical_formula_weight         220.74
_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     dual
_audit_creation_date             2023-06-09
_audit_creation_method
;
Olex2 1.5
(compiled 2021.10.07 svn.r9718050b for OlexSys, GUI svn.r6410)
;
_audit_update_record
;
2024-10-08 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.812(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   7.0944(3)
_cell_length_b                   12.2277(4)
_cell_length_c                   18.1167(7)
_cell_measurement_reflns_used    2437
_cell_measurement_temperature    200.00(10)
_cell_measurement_theta_max      28.1510
_cell_measurement_theta_min      3.9180
_cell_volume                     1569.70(10)
_computing_cell_refinement       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.117a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      200.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     -3.00  87.00   1.00    2.17    --   18.58  57.00 -90.00   90
  2  \w     43.00  70.00   1.00    2.17    --   18.58 178.00-180.00   27
  3  \w     63.00  94.00   1.00    2.17    --   18.58 178.00-120.00   31
  4  \w    -73.00 -41.00   1.00    2.17    --  -18.78-178.00 -90.00   32
  5  \w    -35.00  -9.00   1.00    2.17    --  -18.78  38.00 -90.00   26
  6  \w     -3.00  52.00   1.00    2.17    --  -18.78  38.00 -90.00   55
  7  \w    -91.00  33.00   1.00    2.17    --  -18.78   0.00 -90.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0587556000
_diffrn_orient_matrix_UB_12      -0.0277407000
_diffrn_orient_matrix_UB_13      0.0244300000
_diffrn_orient_matrix_UB_21      -0.0193322000
_diffrn_orient_matrix_UB_22      -0.0406382000
_diffrn_orient_matrix_UB_23      -0.0272436000
_diffrn_orient_matrix_UB_31      0.0787447000
_diffrn_orient_matrix_UB_32      -0.0307444000
_diffrn_orient_matrix_UB_33      0.0139986000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_av_unetI/netI     0.0669
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.891
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5890
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.891
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.959
_diffrn_reflns_theta_min         3.332
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.647
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.38365
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.117a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.053
_refine_diff_density_min         -1.231
_refine_diff_density_rms         0.184
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1869
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0506
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0732P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1209
_refine_ls_wR_factor_ref         0.1367
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1461
_reflns_number_total             1869
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06675h2.cif
_cod_data_source_block           20210924-znbr2-2ch3
_cod_depositor_comments
'Adding full bibliography for 7134263--7134264.cif.'
_cod_original_formula_sum        'C6 H8 Br N2 Zn0.50'
_cod_database_code               7134264
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'Zn Br C H'
_shelx_estimated_absorpt_t_max   0.240
_shelx_estimated_absorpt_t_min   0.204
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C5(H5A,H5B,H5C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.027
_oxdiff_exptl_absorpt_empirical_full_min 0.538