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_7134263
_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         'C3.5 H5 Br Cu0.5 N'
_chemical_formula_sum            'C3.5 H5 Br Cu0.5 N'
_chemical_formula_weight         172.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 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                 98.410(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.7527(5)
_cell_length_b                   8.6037(9)
_cell_length_c                   9.2040(8)
_cell_measurement_reflns_used    678
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9190
_cell_measurement_theta_min      4.0410
_cell_volume                     528.99(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_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 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0892
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_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    -14.00  23.00   1.00  144.10    --   18.74  88.00-147.00   37
  2  \w    -30.00   8.00   1.00  144.10    --   18.74 -57.00-150.00   38
  3  \w    -95.00 -36.00   1.00  144.10    --  -18.97 178.00-150.00   59
  4  \w    -29.00  48.00   1.00  144.10    --  -18.97  57.00 120.00   77
;
_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      -0.0458229000
_diffrn_orient_matrix_UB_12      -0.0670288000
_diffrn_orient_matrix_UB_13      -0.0350512000
_diffrn_orient_matrix_UB_21      0.0105319000
_diffrn_orient_matrix_UB_22      0.0319552000
_diffrn_orient_matrix_UB_23      -0.0695039000
_diffrn_orient_matrix_UB_31      0.0951934000
_diffrn_orient_matrix_UB_32      -0.0357983000
_diffrn_orient_matrix_UB_33      0.0036056000
_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  0.0196
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_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       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2108
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.354
_diffrn_reflns_theta_min         3.509
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.568
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66237
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orangish orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   orangish
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.169
_exptl_crystal_description       block
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.828
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.205
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     73
_refine_ls_number_reflns         1157
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0740
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0897P)^2^+0.8021P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1342
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                838
_reflns_number_total             1157
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4cc06675h2.cif
_cod_data_source_block           20210203-cubr2-chn
_cod_depositor_comments
'Adding full bibliography for 7134263--7134264.cif.'
_cod_original_formula_sum        'C3.50 H5 Br Cu0.50 N'
_cod_database_code               7134263
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C H N Cu'
_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. Others
 Fixed Sof: H1a(0.5) H1b(0.5) H1c(0.5) H7a(0.5) H7b(0.5) H7c(0.5) H5a(0.5)
 H5b(0.5) H5c(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C3(H3)
3.b Idealised Me refined as rotating group:
 C1(H1a,H1b,H1c), C7(H7a,H7b,H7c), 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 1.271
_oxdiff_exptl_absorpt_empirical_full_min 0.753