#------------------------------------------------------------------------------
#$Date: 2023-07-20 01:57:53 +0300 (Thu, 20 Jul 2023) $
#$Revision: 285280 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/34/7713499.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_7713499
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 Cu I N'
_chemical_formula_sum            'C23 H19 As Cu I N'
_chemical_formula_weight         574.75
_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                107.068(6)
_cell_angle_beta                 106.860(5)
_cell_angle_gamma                92.999(5)
_cell_formula_units_Z            2
_cell_length_a                   9.2707(6)
_cell_length_b                   9.4440(7)
_cell_length_c                   13.4050(8)
_cell_measurement_reflns_used    2444
_cell_measurement_temperature    298.15
_cell_measurement_theta_max      29.1970
_cell_measurement_theta_min      3.2140
_cell_volume                     1061.54(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      298.15
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.865
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -72.00  16.20   0.30    4.50    --   30.00  54.00-150.00  294
  2  ω     85.00 110.50   0.30    4.50    --   30.00  54.00-150.00   85
  3  ω    -73.00 109.10   0.30    4.50    --   30.00  54.00  60.00  607
  4  ω      3.00  34.80   0.30    4.50    --   30.00  54.00 -30.00  106
;
_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      0.0215215000
_diffrn_orient_matrix_UB_12      -0.0715893000
_diffrn_orient_matrix_UB_13      -0.0023658000
_diffrn_orient_matrix_UB_21      0.0214449000
_diffrn_orient_matrix_UB_22      0.0208713000
_diffrn_orient_matrix_UB_23      0.0582228000
_diffrn_orient_matrix_UB_31      -0.0749398000
_diffrn_orient_matrix_UB_32      -0.0274696000
_diffrn_orient_matrix_UB_33      -0.0041843000
_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  0.0205
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.865
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8840
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.865
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.700
_diffrn_reflns_theta_min         3.002
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    4.037
_exptl_absorpt_correction_T_max  0.950
_exptl_absorpt_correction_T_min  0.913
_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    1.798
_exptl_crystal_description       plate
_exptl_crystal_F_000             558
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.724
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         6758
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0647
_refine_ls_R_factor_gt           0.0339
_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)+(0.0203P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0602
_refine_ls_wR_factor_ref         0.0718
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4605
_reflns_number_total             6758
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt00784g2.cif
_cod_data_source_block           '[Cu2I2(AsPh3)2(bpy)]n_298K'
_cod_database_code               7713499
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         CHAsCuNI
_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   0.602
_shelx_estimated_absorpt_t_min   0.398
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C11(H11), C10(H10), C9(H9), C8(H8), C19(H19), C23(H23), C20(H20),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C22(H22), C5(H5), C4(H4),
 C3(H3), C2(H2), C6(H6)
2.b Fitted hexagon refined as free rotating group:
 C7(C12,C11,C10,C9,C8), C14(C15,C16,C17,C18,C13), C5(C4,C3,C2,C1,C6)
;
_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 1.502
_oxdiff_exptl_absorpt_empirical_full_min 0.743
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
I1 I 0.30999(2) 0.61402(2) 0.92924(2) 0.04049(7) Uani 1 1 d . . . . .
As1 As 0.51220(3) 0.30413(3) 0.74636(3) 0.03329(8) Uani 1 1 d . . . . .
Cu1 Cu 0.56181(4) 0.50631(4) 0.91247(4) 0.04041(11) Uani 1 1 d . . . . .
N1 N 0.7221(3) 0.6849(3) 0.9395(2) 0.0358(6) Uani 1 1 d . . . . .
C7 C 0.3903(2) 0.11660(17) 0.72473(17) 0.0340(7) Uani 1 1 d G . . . .
C12 C 0.3820(2) 0.0833(2) 0.81745(14) 0.0489(9) Uani 1 1 d G . . . .
H12 H 0.431646 0.150945 0.887316 0.059 Uiso 1 1 calc R U . . .
C11 C 0.2994(3) -0.0510(3) 0.80575(17) 0.0582(10) Uani 1 1 d G . . . .
H11 H 0.293834 -0.073275 0.867791 0.070 Uiso 1 1 calc R U . . .
C10 C 0.2252(3) -0.15208(19) 0.7013(2) 0.0580(11) Uani 1 1 d G . . . .
H10 H 0.169942 -0.241958 0.693508 0.070 Uiso 1 1 calc R U . . .
C9 C 0.2335(2) -0.1188(2) 0.60861(16) 0.0594(11) Uani 1 1 d G . . . .
H9 H 0.183862 -0.186421 0.538750 0.071 Uiso 1 1 calc R U . . .
C8 C 0.3161(3) 0.0155(2) 0.62031(14) 0.0482(9) Uani 1 1 d G . . . .
H8 H 0.321674 0.037799 0.558273 0.058 Uiso 1 1 calc R U . . .
C21 C 0.9415(3) 0.9341(3) 0.9868(3) 0.0324(7) Uani 1 1 d . . . . .
C19 C 0.8682(4) 0.6917(4) 0.9939(3) 0.0473(9) Uani 1 1 d . . . . .
H19 H 0.897496 0.610846 1.016993 0.057 Uiso 1 1 calc R U . . .
C23 C 0.6853(4) 0.8038(4) 0.9080(3) 0.0483(9) Uani 1 1 d . . . . .
H23 H 0.583905 0.803294 0.869670 0.058 Uiso 1 1 calc R U . . .
C20 C 0.9795(3) 0.8111(3) 1.0185(3) 0.0457(9) Uani 1 1 d . . . . .
H20 H 1.080229 0.808439 1.056421 0.055 Uiso 1 1 calc R U . . .
C14 C 0.7160(2) 0.08686(19) 0.6888(2) 0.0459(9) Uani 1 1 d G . . . .
H14 H 0.635927 0.012647 0.674763 0.055 Uiso 1 1 calc R U . . .
C15 C 0.8524(3) 0.0477(2) 0.6735(2) 0.0613(11) Uani 1 1 d G . . . .
H15 H 0.863467 -0.052780 0.649105 0.074 Uiso 1 1 calc R U . . .
C16 C 0.97207(19) 0.1586(3) 0.6945(2) 0.0635(12) Uani 1 1 d G . . . .
H16 H 1.063277 0.132350 0.684190 0.076 Uiso 1 1 calc R U . . .
C17 C 0.9555(2) 0.3087(2) 0.7309(2) 0.0602(11) Uani 1 1 d G . . . .
H17 H 1.035550 0.382908 0.744934 0.072 Uiso 1 1 calc R U . . .
C18 C 0.8191(2) 0.34790(17) 0.7462(2) 0.0468(9) Uani 1 1 d G . . . .
H18 H 0.808012 0.448338 0.770593 0.056 Uiso 1 1 calc R U . . .
C13 C 0.69941(18) 0.2370(2) 0.72522(19) 0.0358(7) Uani 1 1 d G . . . .
C22 C 0.7900(4) 0.9273(4) 0.9295(3) 0.0493(9) Uani 1 1 d . . . . .
H22 H 0.758083 1.006540 0.905026 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3972(4) 0.3127(3) 0.41899(17) 0.0657(11) Uani 1 1 d G . . . .
H5 H 0.436220 0.285010 0.360637 0.079 Uiso 1 1 calc R U . . .
C4 C 0.2627(3) 0.3742(3) 0.40665(19) 0.0808(14) Uani 1 1 d G . . . .
H4 H 0.211680 0.387579 0.340033 0.097 Uiso 1 1 calc R U . . .
C3 C 0.2044(3) 0.4155(3) 0.4939(3) 0.0871(15) Uani 1 1 d G . . . .
H3 H 0.114394 0.456663 0.485608 0.105 Uiso 1 1 calc R U . . .
C2 C 0.2806(3) 0.3955(3) 0.5934(2) 0.0672(12) Uani 1 1 d G . . . .
H2 H 0.241647 0.423177 0.651790 0.081 Uiso 1 1 calc R U . . .
C1 C 0.4152(2) 0.3340(3) 0.60578(16) 0.0380(7) Uani 1 1 d G . . . .
C6 C 0.4735(2) 0.2926(2) 0.5186(2) 0.0501(9) Uani 1 1 d G . . . .
H6 H 0.563475 0.251523 0.526821 0.060 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
8 -9 -8 0.0835
11 6 -6 0.1713
6 -12 0 0.0852
-12 6 0 0.0507
0 -1 17 0.1044
-2 -4 -13 0.0515
-7 7 12 0.0742
-6 11 5 0.0622
-5 -12 5 0.0783
0 -13 6 0.0762
-2 -12 13 0.0787
-2 12 -12 0.0755
-4 7 -15 0.0428
-8 -1 17 0.0704
2 -11 13 0.0687
-2 -7 18 0.0569
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 I1 Cu1 66.383(16) . 2_667 ?
C7 As1 Cu1 119.87(6) . . ?
C13 As1 Cu1 111.74(6) . . ?
C13 As1 C7 101.88(8) . . ?
C13 As1 C1 100.85(10) . . ?
C1 As1 Cu1 119.59(7) . . ?
C1 As1 C7 99.90(10) . . ?
I1 Cu1 I1 113.618(16) . 2_667 ?
I1 Cu1 Cu1 55.745(16) 2_667 2_667 ?
I1 Cu1 Cu1 57.872(14) . 2_667 ?
As1 Cu1 I1 103.647(17) . 2_667 ?
As1 Cu1 I1 111.213(18) . . ?
As1 Cu1 Cu1 122.99(2) . 2_667 ?
N1 Cu1 I1 107.28(7) . . ?
N1 Cu1 I1 104.22(8) . 2_667 ?
N1 Cu1 As1 116.83(7) . . ?
N1 Cu1 Cu1 119.67(8) . 2_667 ?
C19 N1 Cu1 121.6(2) . . ?
C19 N1 C23 115.7(3) . . ?
C23 N1 Cu1 122.6(2) . . ?
C12 C7 As1 118.15(12) . . ?
C12 C7 C8 120.0 . . ?
C8 C7 As1 121.83(12) . . ?
C11 C12 C7 120.0 . . ?
C10 C11 C12 120.0 . . ?
C11 C10 C9 120.0 . . ?
C8 C9 C10 120.0 . . ?
C9 C8 C7 120.0 . . ?
C20 C21 C21 121.5(4) . 2_777 ?
C20 C21 C22 116.0(3) . . ?
C22 C21 C21 122.5(4) . 2_777 ?
N1 C19 C20 124.3(3) . . ?
N1 C23 C22 123.4(3) . . ?
C21 C20 C19 120.0(3) . . ?
C15 C14 C13 120.0 . . ?
C16 C15 C14 120.0 . . ?
C15 C16 C17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C13 C18 C17 120.0 . . ?
C14 C13 As1 123.36(11) . . ?
C18 C13 As1 116.63(11) . . ?
C18 C13 C14 120.0 . . ?
C21 C22 C23 120.5(3) . . ?
C4 C5 C6 120.0 . . ?
C5 C4 C3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C1 C2 C3 120.0 . . ?
C2 C1 As1 117.57(14) . . ?
C6 C1 As1 122.41(14) . . ?
C6 C1 C2 120.0 . . ?
C1 C6 C5 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
I1 Cu1 2.6370(4) . ?
I1 Cu1 2.7019(5) 2_667 ?
As1 Cu1 2.3735(5) . ?
As1 C7 1.9484(15) . ?
As1 C13 1.9467(14) . ?
As1 C1 1.9483(18) . ?
Cu1 Cu1 2.9232(8) 2_667 ?
Cu1 N1 2.062(2) . ?
N1 C19 1.327(4) . ?
N1 C23 1.338(4) . ?
C7 C12 1.3900 . ?
C7 C8 1.3900 . ?
C12 C11 1.3900 . ?
C11 C10 1.3900 . ?
C10 C9 1.3900 . ?
C9 C8 1.3900 . ?
C21 C21 1.494(5) 2_777 ?
C21 C20 1.378(4) . ?
C21 C22 1.380(4) . ?
C19 C20 1.381(4) . ?
C23 C22 1.381(4) . ?
C14 C15 1.3900 . ?
C14 C13 1.3900 . ?
C15 C16 1.3900 . ?
C16 C17 1.3900 . ?
C17 C18 1.3900 . ?
C18 C13 1.3900 . ?
C5 C4 1.3900 . ?
C5 C6 1.3900 . ?
C4 C3 1.3900 . ?
C3 C2 1.3900 . ?
C2 C1 1.3900 . ?
C1 C6 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
8.2758 -8.5741 -8.0155 0.8109 -0.4682 -0.3511
11.4185 5.6988 -5.7056 -0.1487 0.0316 -0.9884
5.9205 -12.0322 0.3490 0.9880 -0.1038 -0.1146
-11.6718 6.1670 -0.4367 -0.6917 -0.1470 0.7071
0.0679 -0.5518 17.3148 0.0000 0.9981 -0.0624
-1.9263 -4.2356 -13.2687 0.2932 -0.9023 0.3162
-6.6275 6.6158 12.3836 -0.6456 0.7170 0.2631
-5.6512 10.8217 5.1497 -0.9085 0.4045 0.1047
-5.4489 -11.6233 4.9041 0.7032 -0.0739 0.7071
-0.0517 -13.2850 6.4686 0.9346 0.0982 0.3417
-1.8415 -11.9892 12.7940 0.7884 0.4552 0.4138
-1.9319 11.8126 -12.0385 -0.8588 -0.4958 -0.1293
-3.9181 7.4314 -14.9544 -0.5809 -0.7996 0.1521
-8.1422 -0.5994 17.1923 -0.1730 0.8139 0.5547
2.0525 -11.0712 13.2627 0.8054 0.5851 0.0948
-1.6459 -6.6286 18.2558 0.3959 0.8893 0.2290
