#------------------------------------------------------------------------------
#$Date: 2023-07-20 01:57:53 +0300 (Thu, 20 Jul 2023) $
#$Revision: 285280 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713498.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_7713498
loop_
_publ_author_name
'Kikuchi, Kazuma'
'Imoto, Hiroaki'
'Naka, Kensuke'
_publ_section_title
;
 Robust and highly emissive copper(I) halide 1D-coordination polymers with
 triphenylarsine and a series of bridging N-heteroaromatic co-ligands
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT00784G
_journal_year                    2023
_chemical_formula_moiety         'C23 H19 As Br Cu N'
_chemical_formula_sum            'C23 H19 As Br Cu N'
_chemical_formula_weight         527.76
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-02-14
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2023-02-19 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                105.787(6)
_cell_angle_beta                 107.216(6)
_cell_angle_gamma                93.177(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1130(6)
_cell_length_b                   9.3168(6)
_cell_length_c                   13.1060(10)
_cell_measurement_reflns_used    2026
_cell_measurement_temperature    93.15
_cell_measurement_theta_max      31.1550
_cell_measurement_theta_min      3.0220
_cell_volume                     1011.55(13)
_computing_cell_refinement       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.109a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      93.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.870
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -70.00  30.00   0.50    6.00    --   30.00  54.00  30.00  200
  2  ω    -71.00 -45.00   0.50    6.00    --   30.00  54.00 150.00   52
  3  ω      7.00  33.00   0.50    6.00    --   30.00  54.00 150.00   52
  4  ω    -74.00 109.00   0.50    6.00    --   30.00  54.00 -90.00  366
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (JP)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0697598000
_diffrn_orient_matrix_UB_12      -0.0501796000
_diffrn_orient_matrix_UB_13      -0.0326926000
_diffrn_orient_matrix_UB_21      0.0092540000
_diffrn_orient_matrix_UB_22      0.0110169000
_diffrn_orient_matrix_UB_23      -0.0493327000
_diffrn_orient_matrix_UB_31      0.0428518000
_diffrn_orient_matrix_UB_32      -0.0613185000
_diffrn_orient_matrix_UB_33      -0.0055658000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0371
_diffrn_reflns_av_unetI/netI     0.1144
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.870
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8565
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.870
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.683
_diffrn_reflns_theta_min         3.044
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.685
_exptl_absorpt_correction_T_max  0.967
_exptl_absorpt_correction_T_min  0.924
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.109a (Rigaku Oxford Diffraction, 2021)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       plate
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.437
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         6466
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.977
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0535
_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/[σ²(Fo²)+(0.0352P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1224
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4158
_reflns_number_total             6466
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00784g2.cif
_cod_data_source_block           '[Cu2Br2(AsPh3)2(bpy)]n_93K'
_cod_database_code               7713498
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHAsNCuBr
_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.
;
_shelx_estimated_absorpt_t_max   0.652
_shelx_estimated_absorpt_t_min   0.369
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C4(H4), C3(H3), C2(H2), C8(H8), C19(H19), C20(H20), C22(H22),
 C23(H23), C10(H10), C9(H9), C12(H12), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18), C11(H11)
2.b Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2), C19(C20,C21,C22,C23,N1), C14(C15,C16,C17,C18,C13)
;
_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 1.367
_oxdiff_exptl_absorpt_empirical_full_min 0.716
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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 0.67935(5) 0.39093(5) 0.06713(4) 0.01845(12) Uani 1 1 d . . . . .
As1 As 0.48811(5) 0.69933(5) 0.25320(4) 0.01525(12) Uani 1 1 d . . . . .
Cu1 Cu 0.44472(6) 0.49814(6) 0.09038(5) 0.01827(14) Uani 1 1 d . . . . .
C7 C 0.6078(5) 0.8901(5) 0.2722(4) 0.0166(10) Uani 1 1 d . . . . .
C1 C 0.5846(3) 0.6695(4) 0.3985(2) 0.0195(10) Uani 1 1 d G . . . .
C6 C 0.5228(3) 0.7098(3) 0.4856(3) 0.0221(11) Uani 1 1 d G . . . .
H6 H 0.428606 0.751359 0.474989 0.027 Uiso 1 1 calc R U . . .
C5 C 0.5990(4) 0.6892(4) 0.5883(2) 0.0292(12) Uani 1 1 d G . . . .
H5 H 0.556827 0.716725 0.647869 0.035 Uiso 1 1 calc R U . . .
C4 C 0.7369(4) 0.6283(4) 0.6039(2) 0.0374(14) Uani 1 1 d G . . . .
H4 H 0.788944 0.614278 0.674042 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7986(3) 0.5881(4) 0.5167(3) 0.0422(16) Uani 1 1 d G . . . .
H3 H 0.892843 0.546465 0.527335 0.051 Uiso 1 1 calc R U . . .
C2 C 0.7224(4) 0.6086(4) 0.4140(3) 0.0305(13) Uani 1 1 d G . . . .
H2 H 0.764625 0.581097 0.354454 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6854(5) 0.9917(5) 0.3790(4) 0.0221(11) Uani 1 1 d . . . . .
H8 H 0.680757 0.968166 0.444260 0.027 Uiso 1 1 calc R U . . .
C19 C 0.1275(3) 0.3189(3) 0.0059(3) 0.0245(11) Uani 1 1 d G . . . .
H19 H 0.097187 0.404704 -0.016284 0.029 Uiso 1 1 calc R U . . .
C20 C 0.0168(2) 0.1954(3) -0.0177(3) 0.0227(11) Uani 1 1 d G . . . .
H20 H -0.089192 0.196669 -0.055974 0.027 Uiso 1 1 calc R U . . .
C21 C 0.0611(3) 0.0699(3) 0.0148(3) 0.0155(9) Uani 1 1 d G . . . .
C22 C 0.2162(3) 0.0680(3) 0.0708(3) 0.0230(11) Uani 1 1 d G . . . .
H22 H 0.246535 -0.017775 0.092961 0.028 Uiso 1 1 calc R U . . .
C23 C 0.3269(2) 0.1916(3) 0.0944(2) 0.0241(11) Uani 1 1 d G . . . .
H23 H 0.432915 0.190257 0.132652 0.029 Uiso 1 1 calc R U . . .
N1 N 0.2826(3) 0.3170(2) 0.0619(2) 0.0168(8) Uani 1 1 d G . . . .
C10 C 0.7739(6) 1.1631(5) 0.2936(5) 0.0263(12) Uani 1 1 d . . . . .
H10 H 0.829860 1.256327 0.300600 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7697(6) 1.1279(5) 0.3887(5) 0.0259(12) Uani 1 1 d . . . . .
H9 H 0.824092 1.196254 0.460659 0.031 Uiso 1 1 calc R U . . .
C12 C 0.6144(5) 0.9270(5) 0.1784(4) 0.0220(11) Uani 1 1 d . . . . .
H12 H 0.561658 0.858501 0.106162 0.026 Uiso 1 1 calc R U . . .
C14 C 0.2780(3) 0.9147(3) 0.3108(3) 0.0227(11) Uani 1 1 d G . . . .
H14 H 0.361805 0.992034 0.327969 0.027 Uiso 1 1 calc R U . . .
C15 C 0.1382(3) 0.9519(2) 0.3249(3) 0.0250(11) Uani 1 1 d G . . . .
H15 H 0.126365 1.054644 0.351706 0.030 Uiso 1 1 calc R U . . .
C16 C 0.0155(3) 0.8387(3) 0.2999(3) 0.0285(12) Uani 1 1 d G . . . .
H16 H -0.080036 0.864091 0.309515 0.034 Uiso 1 1 calc R U . . .
C17 C 0.0328(3) 0.6883(3) 0.2607(3) 0.0254(12) Uani 1 1 d G . . . .
H17 H -0.050999 0.610927 0.243588 0.030 Uiso 1 1 calc R U . . .
C18 C 0.1727(3) 0.6511(2) 0.2466(3) 0.0211(10) Uani 1 1 d G . . . .
H18 H 0.184439 0.548314 0.219850 0.025 Uiso 1 1 calc R U . . .
C13 C 0.2953(3) 0.7643(3) 0.2717(3) 0.0158(9) Uani 1 1 d G . . . .
C11 C 0.6971(6) 1.0631(5) 0.1878(5) 0.0265(12) Uani 1 1 d . . . . .
H11 H 0.700759 1.087184 0.122628 0.032 Uiso 1 1 calc R U . . .
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'
As As 0.0499 2.0058 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
9 -8 -8 0.0817
9 9 -8 0.0953
9 -9 0 0.0760
-9 5 -9 0.0417
-8 0 17 0.0699
-7 -8 15 0.1011
-5 -11 0 0.1223
2 5 13 0.0474
0 0 -16 0.0327
4 -5 15 0.0641
9 0 -16 0.0510
13 0 -7 0.0534
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
Cu1 Br1 Cu1 68.87(3) . 2_665 ?
C7 As1 Cu1 119.83(14) . . ?
C7 As1 C1 100.82(18) . . ?
C7 As1 C13 101.40(15) . . ?
C1 As1 Cu1 119.10(10) . . ?
C1 As1 C13 100.25(13) . . ?
C13 As1 Cu1 112.33(9) . . ?
Br1 Cu1 Br1 111.13(3) . 2_665 ?
Br1 Cu1 Cu1 54.25(2) 2_665 2_665 ?
Br1 Cu1 Cu1 56.88(2) . 2_665 ?
As1 Cu1 Br1 115.14(3) . . ?
As1 Cu1 Br1 103.68(3) . 2_665 ?
As1 Cu1 Cu1 125.59(3) . 2_665 ?
N1 Cu1 Br1 103.16(8) . 2_665 ?
N1 Cu1 Br1 105.76(8) . . ?
N1 Cu1 As1 117.33(9) . . ?
N1 Cu1 Cu1 116.15(9) . 2_665 ?
C8 C7 As1 121.5(4) . . ?
C12 C7 As1 119.1(3) . . ?
C12 C7 C8 119.4(4) . . ?
C6 C1 As1 122.62(18) . . ?
C6 C1 C2 120.0 . . ?
C2 C1 As1 117.36(18) . . ?
C5 C6 C1 120.0 . . ?
C4 C5 C6 120.0 . . ?
C3 C4 C5 120.0 . . ?
C2 C3 C4 120.0 . . ?
C3 C2 C1 120.0 . . ?
C9 C8 C7 119.5(5) . . ?
C20 C19 N1 120.0 . . ?
C21 C20 C19 120.0 . . ?
C20 C21 C21 120.1(3) . 2 ?
C20 C21 C22 120.0 . . ?
C22 C21 C21 119.9(3) . 2 ?
C23 C22 C21 120.0 . . ?
N1 C23 C22 120.0 . . ?
C19 N1 Cu1 119.09(14) . . ?
C23 N1 Cu1 120.87(14) . . ?
C23 N1 C19 120.0 . . ?
C9 C10 C11 120.5(4) . . ?
C10 C9 C8 120.1(5) . . ?
C7 C12 C11 121.1(5) . . ?
C15 C14 C13 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C17 C18 C13 120.0 . . ?
C14 C13 As1 123.38(15) . . ?
C18 C13 As1 116.59(15) . . ?
C18 C13 C14 120.0 . . ?
C10 C11 C12 119.3(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 2.4736(7) . ?
Br1 Cu1 2.5527(8) 2_665 ?
As1 Cu1 2.3378(8) . ?
As1 C7 1.948(4) . ?
As1 C1 1.949(2) . ?
As1 C13 1.950(2) . ?
Cu1 Cu1 2.8429(12) 2_665 ?
Cu1 N1 2.0553(18) . ?
C7 C8 1.405(6) . ?
C7 C12 1.380(7) . ?
C1 C6 1.3900 . ?
C1 C2 1.3900 . ?
C6 C5 1.3900 . ?
C5 C4 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C8 C9 1.402(6) . ?
C19 C20 1.3900 . ?
C19 N1 1.3900 . ?
C20 C21 1.3900 . ?
C21 C21 1.548(3) 2 ?
C21 C22 1.3900 . ?
C22 C23 1.3900 . ?
C23 N1 1.3900 . ?
C10 C9 1.382(7) . ?
C10 C11 1.389(7) . ?
C12 C11 1.394(6) . ?
C14 C15 1.3900 . ?
C14 C13 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C13 1.3900 . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
8.5536 -8.2393 -8.1412 0.0829 0.3900 0.9171
8.7608 9.0887 -8.1299 -0.8014 0.5823 -0.1366
9.4181 -9.4541 -0.3446 -0.1713 0.0000 0.9852
-9.0280 4.6563 -8.5680 0.6763 0.3904 -0.6247
-8.0716 0.4548 16.5252 -0.0000 -0.8849 -0.4657
-7.4921 -7.6799 15.3592 0.4059 -0.9116 0.0644
-5.2404 -10.6473 0.4526 0.8850 -0.1881 0.4258
1.8331 4.5970 12.8267 -0.7779 -0.5652 -0.2747
-0.3799 -0.3926 -16.4768 0.5849 0.8050 0.0995
4.3479 -4.9195 14.7028 -0.5371 -0.7393 0.4061
8.7631 0.3119 -16.3177 -0.0935 0.8895 0.4472
12.7894 -0.3589 -7.1250 -0.6412 0.4659 0.6097
