#------------------------------------------------------------------------------
#$Date: 2025-04-05 05:03:00 +0300 (Sat, 05 Apr 2025) $
#$Revision: 298752 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/42/7134263.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7134263
loop_
_publ_author_name
'Yang, Chuanyao'
'Zheng, Jia'
'Xu, Chang'
'Xiao, Chong'
'Chang, Yuanyuan'
'Zhou, Lei'
'Gong, Xiangnan'
_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  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -14.00  23.00   1.00  144.10    --   18.74  88.00-147.00   37
  2  ω    -30.00   8.00   1.00  144.10    --   18.74 -57.00-150.00   38
  3  ω    -95.00 -36.00   1.00  144.10    --  -18.97 178.00-150.00   59
  4  ω    -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       'ω 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/[σ²(Fo²)+(0.0897P)²+0.8021P] where P=(Fo²+2Fc²)/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 > 2σ(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'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_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
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.05387(11) 0.52666(9) 0.27869(8) 0.0421(3) Uani 1 1 d . . . . .
Cu1 Cu 0.05413(13) 0.250000 0.28144(11) 0.0249(3) Uani 1 2 d S T P . .
N2 N 0.3496(9) 0.250000 0.2807(7) 0.0226(16) Uani 1 2 d S T P . .
N1 N 0.7540(11) 0.250000 0.2766(8) 0.0284(17) Uani 1 2 d S T P . .
C4 C 0.6313(12) 0.250000 0.1497(9) 0.027(2) Uani 1 2 d S T P . .
C6 C 0.4235(13) 0.250000 0.1526(10) 0.031(2) Uani 1 2 d S T P . .
C2 C 0.4793(11) 0.250000 0.4088(9) 0.027(2) Uani 1 2 d S T P . .
C3 C 0.6828(12) 0.250000 0.4041(9) 0.0243(19) Uani 1 2 d S T P . .
H3 H 0.771658 0.250000 0.491458 0.029 Uiso 1 2 calc R U P . .
C1 C 0.3960(15) 0.250000 0.5488(11) 0.048(3) Uani 1 2 d S T P . .
H1A H 0.274199 0.190746 0.537319 0.071 Uiso 0.5 1 calc R U P A -1
H1B H 0.368545 0.354905 0.575270 0.071 Uiso 0.5 1 calc R U P A -1
H1C H 0.491004 0.204349 0.624530 0.071 Uiso 0.5 1 calc R U P A -1
C7 C 0.2792(14) 0.250000 0.0131(10) 0.050(3) Uani 1 2 d S T P . .
H7A H 0.235566 0.145596 -0.010326 0.075 Uiso 0.5 1 calc R U P B -1
H7B H 0.343590 0.291026 -0.064939 0.075 Uiso 0.5 1 calc R U P B -1
H7C H 0.165641 0.313378 0.025026 0.075 Uiso 0.5 1 calc R U P B -1
C5 C 0.7176(14) 0.250000 0.0099(11) 0.052(3) Uani 1 2 d S T P . .
H5A H 0.847472 0.297667 0.025731 0.078 Uiso 0.5 1 calc R U P C -1
H5B H 0.631407 0.307382 -0.063310 0.078 Uiso 0.5 1 calc R U P C -1
H5C H 0.729449 0.144951 -0.022907 0.078 Uiso 0.5 1 calc R U P C -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Cu1 Br1 178.79(6) 4_565 . ?
N2 Cu1 Br1 89.95(3) . . ?
N2 Cu1 Br1 89.95(3) . 4_565 ?
N2 Cu1 N1 178.6(3) . 1_455 ?
N1 Cu1 Br1 90.03(3) 1_455 4_565 ?
N1 Cu1 Br1 90.03(3) 1_455 . ?
C6 N2 Cu1 120.1(5) . . ?
C6 N2 C2 119.0(7) . . ?
C2 N2 Cu1 120.9(5) . . ?
C4 N1 Cu1 120.9(6) . 1_655 ?
C4 N1 C3 121.0(7) . . ?
C3 N1 Cu1 118.1(5) . 1_655 ?
N1 C4 C6 118.6(8) . . ?
N1 C4 C5 119.2(7) . . ?
C6 C4 C5 122.3(7) . . ?
N2 C6 C4 121.0(7) . . ?
N2 C6 C7 118.3(8) . . ?
C4 C6 C7 120.7(8) . . ?
N2 C2 C3 119.3(8) . . ?
N2 C2 C1 118.4(7) . . ?
C3 C2 C1 122.3(8) . . ?
N1 C3 C2 121.1(7) . . ?
N1 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Cu1 2.3804(8) . ?
Cu1 N2 1.996(7) . ?
Cu1 N1 2.021(7) 1_455 ?
N2 C6 1.345(11) . ?
N2 C2 1.362(10) . ?
N1 C4 1.329(10) . ?
N1 C3 1.332(11) . ?
C4 C6 1.408(11) . ?
C4 C5 1.488(12) . ?
C6 C7 1.494(13) . ?
C2 C3 1.381(11) . ?
C2 C1 1.479(13) . ?
C3 H3 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cu1 N2 C6 C4 180.000(1) . . . . ?
Cu1 N2 C6 C7 0.000(1) . . . . ?
Cu1 N2 C2 C3 180.000(1) . . . . ?
Cu1 N2 C2 C1 0.000(2) . . . . ?
Cu1 N1 C4 C6 180.000(1) 1_655 . . . ?
Cu1 N1 C4 C5 0.000(1) 1_655 . . . ?
Cu1 N1 C3 C2 180.000(1) 1_655 . . . ?
N2 C2 C3 N1 0.000(2) . . . . ?
N1 C4 C6 N2 0.000(1) . . . . ?
N1 C4 C6 C7 180.000(1) . . . . ?
C4 N1 C3 C2 0.000(2) . . . . ?
C6 N2 C2 C3 0.000(2) . . . . ?
C6 N2 C2 C1 180.000(2) . . . . ?
C2 N2 C6 C4 0.000(1) . . . . ?
C2 N2 C6 C7 180.000(1) . . . . ?
C3 N1 C4 C6 0.000(1) . . . . ?
C3 N1 C4 C5 180.000(1) . . . . ?
C1 C2 C3 N1 180.000(2) . . . . ?
C5 C4 C6 N2 180.000(1) . . . . ?
C5 C4 C6 C7 0.000(1) . . . . ?
