#------------------------------------------------------------------------------
#$Date: 2023-07-20 01:57:53 +0300 (Thu, 20 Jul 2023) $
#$Revision: 285280 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713496.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_7713496
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             2021-06-24
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.11.27 svn.r5f609507 for Rigaku Oxford Diffraction, GUI svn.r6214)
;
_audit_update_record
;
2023-02-19 deposited with the CCDC.	2023-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                106.042(6)
_cell_angle_beta                 106.406(6)
_cell_angle_gamma                93.631(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1823(6)
_cell_length_b                   9.3671(6)
_cell_length_c                   13.2547(10)
_cell_measurement_reflns_used    1787
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      25.0310
_cell_measurement_theta_min      3.0030
_cell_volume                     1038.62(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 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.862
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     84.00 109.80   0.30    8.75    --   30.00  54.00-120.00   86
  2  ω      3.00  31.80   0.30    8.75    --   30.00  54.00   0.00   96
  3  ω    -69.00 115.20   0.30    8.75    --   30.00  54.00  90.00  614
  4  ω    -74.00  19.00   0.30    8.75    --   30.00  54.00-120.00  310
;
_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      -0.0775927000
_diffrn_orient_matrix_UB_12      0.0098418000
_diffrn_orient_matrix_UB_13      -0.0058847000
_diffrn_orient_matrix_UB_21      -0.0215575000
_diffrn_orient_matrix_UB_22      -0.0789904000
_diffrn_orient_matrix_UB_23      -0.0156523000
_diffrn_orient_matrix_UB_31      0.0124566000
_diffrn_orient_matrix_UB_32      0.0045922000
_diffrn_orient_matrix_UB_33      0.0561861000
_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  0.0397
_diffrn_reflns_av_unetI/netI     0.1040
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.862
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8671
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.862
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.709
_diffrn_reflns_theta_min         3.013
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.563
_exptl_absorpt_correction_T_max  0.964
_exptl_absorpt_correction_T_min  0.927
_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    1.688
_exptl_crystal_description       plate
_exptl_crystal_F_000             522
_exptl_crystal_size_max          0.197
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.091
_refine_diff_density_max         0.987
_refine_diff_density_min         -1.147
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         6587
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_all          0.1207
_refine_ls_R_factor_gt           0.0557
_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)+(0.0405P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1469
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3511
_reflns_number_total             6587
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00784g2.cif
_cod_data_source_block           '[Cu2Br2(AsPh3)2(bpy)]n_298K'
_cod_database_code               7713496
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHAsCu1N1Br1
_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   0.682
_shelx_estimated_absorpt_t_min   0.467
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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), C23(H23), C12(H12), C11(H11),
 C10(H10), C9(H9), C8(H8), C19(H19), C20(H20), C22(H22), C15(H15), C16(H16),
 C17(H17), C18(H18), C14(H14)
2.b Fitted hexagon refined as free rotating group:
 C1(C6,C5,C4,C3,C2), C12(C11,C10,C9,C8,C7), C15(C16,C17,C18,C13,C14)
;
_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 1.264
_oxdiff_exptl_absorpt_empirical_full_min 0.788
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
As1 As 0.51567(6) 0.30080(6) 0.74808(4) 0.03790(15) Uani 1 1 d . . . . .
Br1 Br 0.32407(6) 0.60626(6) 0.93272(5) 0.04606(16) Uani 1 1 d . . . . .
Cu1 Cu 0.55888(7) 0.50134(7) 0.91035(5) 0.04634(19) Uani 1 1 d . . . . .
N1 N 0.7199(5) 0.6819(5) 0.9385(3) 0.0412(10) Uani 1 1 d . . . . .
C1 C 0.7058(3) 0.2388(4) 0.7272(3) 0.0414(12) Uani 1 1 d G . . . .
C6 C 0.7243(3) 0.0895(3) 0.6880(3) 0.0502(14) Uani 1 1 d G . . . .
H6 H 0.643842 0.013000 0.671887 0.060 Uiso 1 1 calc R U . . .
C5 C 0.8632(4) 0.0547(4) 0.6730(3) 0.0679(19) Uani 1 1 d G . . . .
H5 H 0.875591 -0.045179 0.646801 0.082 Uiso 1 1 calc R U . . .
C4 C 0.9835(3) 0.1691(5) 0.6972(3) 0.073(2) Uani 1 1 d G . . . .
H4 H 1.076419 0.145759 0.687117 0.088 Uiso 1 1 calc R U . . .
C3 C 0.9650(3) 0.3183(4) 0.7364(4) 0.0655(18) Uani 1 1 d G . . . .
H3 H 1.045499 0.394878 0.752519 0.079 Uiso 1 1 calc R U . . .
C2 C 0.8261(4) 0.3532(3) 0.7514(3) 0.0502(14) Uani 1 1 d G . . . .
H2 H 0.813750 0.453061 0.777605 0.060 Uiso 1 1 calc R U . . .
C21 C 0.9419(5) 0.9326(5) 0.9864(4) 0.0378(11) Uani 1 1 d . . . . .
C23 C 0.8662(6) 0.6878(6) 0.9922(5) 0.0560(16) Uani 1 1 d . . . . .
H23 H 0.895409 0.605895 1.015394 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3925(4) 0.0741(4) 0.8234(2) 0.0513(14) Uani 1 1 d G . . . .
H12 H 0.444905 0.140795 0.892940 0.062 Uiso 1 1 calc R U . . .
C11 C 0.3099(5) -0.0612(4) 0.8138(3) 0.0653(17) Uani 1 1 d G . . . .
H11 H 0.307088 -0.085023 0.876951 0.078 Uiso 1 1 calc R U . . .
C10 C 0.2315(4) -0.1610(3) 0.7099(4) 0.0666(18) Uani 1 1 d G . . . .
H10 H 0.176263 -0.251507 0.703483 0.080 Uiso 1 1 calc R U . . .
C9 C 0.2357(4) -0.1254(4) 0.6155(3) 0.0659(18) Uani 1 1 d G . . . .
H9 H 0.183254 -0.192174 0.546004 0.079 Uiso 1 1 calc R U . . .
C8 C 0.3183(4) 0.0099(4) 0.6251(2) 0.0522(14) Uani 1 1 d G . . . .
H8 H 0.321070 0.033643 0.561990 0.063 Uiso 1 1 calc R U . . .
C7 C 0.3967(4) 0.1096(3) 0.7290(3) 0.0400(12) Uani 1 1 d G . . . .
C19 C 0.6847(6) 0.8017(7) 0.9075(5) 0.0549(16) Uani 1 1 d . . . . .
H19 H 0.583043 0.800653 0.868066 0.066 Uiso 1 1 calc R U . . .
C20 C 0.7883(6) 0.9269(7) 0.9299(5) 0.0541(15) Uani 1 1 d . . . . .
H20 H 0.755712 1.008131 0.907178 0.065 Uiso 1 1 calc R U . . .
C22 C 0.9788(6) 0.8084(7) 1.0160(5) 0.0580(17) Uani 1 1 d . . . . .
H22 H 1.080412 0.804453 1.052502 0.070 Uiso 1 1 calc R U . . .
C15 C 0.3941(6) 0.3097(5) 0.4181(3) 0.071(2) Uani 1 1 d G . . . .
H15 H 0.431210 0.280843 0.358241 0.085 Uiso 1 1 calc R U . . .
C16 C 0.2603(6) 0.3739(6) 0.4077(3) 0.087(3) Uani 1 1 d G . . . .
H16 H 0.208039 0.388038 0.340866 0.105 Uiso 1 1 calc R U . . .
C17 C 0.2048(4) 0.4171(6) 0.4971(4) 0.101(3) Uani 1 1 d G . . . .
H17 H 0.115342 0.460039 0.490171 0.121 Uiso 1 1 calc R U . . .
C18 C 0.2830(5) 0.3960(5) 0.5970(4) 0.0675(19) Uani 1 1 d G . . . .
H18 H 0.245814 0.424847 0.656852 0.081 Uiso 1 1 calc R U . . .
C13 C 0.4167(4) 0.3318(4) 0.6074(2) 0.0418(12) Uani 1 1 d G . . . .
C14 C 0.4722(4) 0.2886(4) 0.5180(3) 0.0521(14) Uani 1 1 d G . . . .
H14 H 0.561684 0.245651 0.524924 0.063 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
-10 5 -6 0.0685
11 6 -11 0.0990
-1 -8 17 0.0612
-7 8 11 0.0867
-9 0 17 0.0795
-11 -6 8 0.0752
0 0 -17 0.0340
0 12 0 0.1044
6 -12 6 0.0526
6 -7 13 0.0371
-6 -11 8 0.0690
-1 1 0 0.0849
11 -6 2 0.0268
0 -1 17 0.0505
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
C1 As1 Cu1 112.26(10) . . ?
C1 As1 C7 101.85(15) . . ?
C7 As1 Cu1 119.82(11) . . ?
C13 As1 Cu1 118.47(12) . . ?
C13 As1 C1 101.24(15) . . ?
C13 As1 C7 100.37(15) . . ?
Cu1 Br1 Cu1 69.71(3) . 2_667 ?
As1 Cu1 Br1 104.86(3) . 2_667 ?
As1 Cu1 Br1 114.31(3) . . ?
As1 Cu1 Cu1 125.62(4) . 2_667 ?
Br1 Cu1 Br1 110.29(3) . 2_667 ?
Br1 Cu1 Cu1 53.98(3) 2_667 2_667 ?
Br1 Cu1 Cu1 56.31(3) . 2_667 ?
N1 Cu1 As1 117.32(12) . . ?
N1 Cu1 Br1 103.35(12) . 2_667 ?
N1 Cu1 Br1 106.10(13) . . ?
N1 Cu1 Cu1 116.35(12) . 2_667 ?
C23 N1 Cu1 121.6(4) . . ?
C23 N1 C19 115.5(5) . . ?
C19 N1 Cu1 122.9(4) . . ?
C6 C1 As1 123.56(19) . . ?
C6 C1 C2 120.0 . . ?
C2 C1 As1 116.43(19) . . ?
C5 C6 C1 120.0 . . ?
C4 C5 C6 120.0 . . ?
C5 C4 C3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C20 C21 C21 121.8(6) . 2_777 ?
C22 C21 C21 122.5(6) . 2_777 ?
C22 C21 C20 115.7(5) . . ?
N1 C23 C22 124.0(5) . . ?
C11 C12 C7 120.0 . . ?
C12 C11 C10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C8 C9 C10 120.0 . . ?
C9 C8 C7 120.0 . . ?
C12 C7 As1 118.0(2) . . ?
C8 C7 As1 122.0(2) . . ?
C8 C7 C12 120.0 . . ?
N1 C19 C20 124.2(5) . . ?
C19 C20 C21 120.1(5) . . ?
C21 C22 C23 120.5(5) . . ?
C16 C15 C14 120.0 . . ?
C17 C16 C15 120.0 . . ?
C16 C17 C18 120.0 . . ?
C13 C18 C17 120.0 . . ?
C18 C13 As1 117.5(2) . . ?
C14 C13 As1 122.5(2) . . ?
C14 C13 C18 120.0 . . ?
C13 C14 C15 120.0 . . ?
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
As1 Cu1 2.3458(8) . ?
As1 C1 1.943(2) . ?
As1 C7 1.952(3) . ?
As1 C13 1.939(3) . ?
Br1 Cu1 2.5556(9) 2_667 ?
Br1 Cu1 2.4841(9) . ?
Cu1 Cu1 2.8809(14) 2_667 ?
Cu1 N1 2.052(4) . ?
N1 C23 1.320(6) . ?
N1 C19 1.326(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 . ?
C21 C21 1.491(9) 2_777 ?
C21 C20 1.387(7) . ?
C21 C22 1.360(7) . ?
C23 C22 1.384(7) . ?
C12 C11 1.3900 . ?
C12 C7 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C8 C7 1.3900 . ?
C19 C20 1.369(7) . ?
C15 C16 1.3900 . ?
C15 C14 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C13 1.3900 . ?
C13 C14 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
-10.4912 5.1921 -5.7175 0.8988 -0.0945 -0.4281
10.8370 5.8426 -11.0728 -0.7182 -0.5218 -0.4603
-0.6413 -8.3054 16.9250 -0.1316 0.4050 0.9048
-7.0039 7.5118 10.9651 0.5529 -0.6140 0.5633
-8.6221 -0.1586 16.5052 0.5703 -0.0599 0.8192
-11.2887 -5.6671 8.3623 0.7709 0.5601 0.3032
0.4916 -0.2976 -17.1321 0.0597 0.2811 -0.9578
0.2374 12.4939 0.0364 0.1043 -0.9926 0.0624
6.0614 -11.6211 6.2160 -0.6213 0.6900 0.3714
5.6780 -6.5926 13.3289 -0.5839 0.1897 0.7894
-5.8169 -11.3816 8.0994 0.2917 0.8977 0.3304
-1.0000 1.0000 -0.0000 0.0874 -0.0574 -0.0079
11.2818 -6.0909 2.3133 -0.9489 0.2017 0.2425
0.2734 -0.6560 17.1900 -0.1288 -0.2231 0.9662
