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#$Date: 2022-01-01 02:50:03 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/92/7709206.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_7709206
loop_
_publ_author_name
'Artem'ev, Alexander V.'
'Demyanov, Yan V.'
'Rakhmanova, Marianna I.'
'Bagryanskaya, Irina Yu'
_publ_section_title
;
 Pyridylarsine-based Cu(I) complexes showing TADF mixed with fast
 phosphorescence: a speeding-up emission rate using arsine ligands.
;
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_paper_doi               10.1039/d1dt03759e
_journal_year                    2021
_chemical_formula_moiety         'C16 H13 As Br Cu N2'
_chemical_formula_sum            'C16 H13 As Br Cu N2'
_chemical_formula_weight         451.65
_chemical_name_systematic
;
 Complex of Cu(I) chloride with bis(2-pyridyl)phenylarsine
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2021-06-18 deposited with the CCDC.	2021-12-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.547(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.220(3)
_cell_length_b                   11.284(4)
_cell_length_c                   16.043(5)
_cell_measurement_reflns_used    6308
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.69
_cell_volume                     1658.2(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17017
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.550
_diffrn_reflns_theta_min         2.211
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    5.701
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.809
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.482
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0325P)²+1.4464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0894
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3101
_reflns_number_total             3806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03759e2.cif
_cod_data_source_block           2_yv58
_cod_original_cell_volume        1658.1(9)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709206
_shelx_shelxl_version_number     2014/7
_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_min   0.280
_shelx_estimated_absorpt_t_max   0.945
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.31425(4) 0.14255(3) 0.49312(2) 0.04304(12) Uani 1 1 d . . . . .
As1 As 0.37317(4) 0.46514(3) 0.59453(2) 0.03448(11) Uani 1 1 d . . . . .
Cu1 Cu 0.42343(5) 0.33682(3) 0.48888(3) 0.03429(12) Uani 1 1 d . . . . .
C16 C 0.5485(4) 0.5188(3) 0.6651(2) 0.0350(7) Uani 1 1 d . . . . .
N2 N 0.6316(3) 0.5985(3) 0.63107(18) 0.0349(6) Uani 1 1 d . . . . .
N1 N 0.6403(3) 0.3080(2) 0.48018(18) 0.0338(6) Uani 1 1 d . . . . .
C1 C 0.2492(4) 0.4176(3) 0.6787(2) 0.0360(8) Uani 1 1 d . . . . .
C2 C 0.1643(4) 0.3179(3) 0.6637(3) 0.0467(9) Uani 1 1 d . . . . .
H5 H 0.1719 0.2720 0.6163 0.056 Uiso 1 1 calc R U . . .
C3 C 0.0667(5) 0.2863(4) 0.7201(3) 0.0554(11) Uani 1 1 d . . . . .
H4 H 0.0069 0.2204 0.7095 0.066 Uiso 1 1 calc R U . . .
C4 C 0.0584(5) 0.3517(4) 0.7909(3) 0.0536(11) Uani 1 1 d . . . . .
H1 H -0.0059 0.3292 0.8287 0.064 Uiso 1 1 calc R U . . .
C5 C 0.1434(5) 0.4496(4) 0.8068(3) 0.0513(10) Uani 1 1 d . . . . .
H2 H 0.1379 0.4934 0.8554 0.062 Uiso 1 1 calc R U . . .
C6 C 0.2383(5) 0.4836(4) 0.7500(3) 0.0478(9) Uani 1 1 d . . . . .
H3 H 0.2949 0.5514 0.7601 0.057 Uiso 1 1 calc R U . . .
C7 C 0.5910(5) 0.4708(4) 0.7437(3) 0.0512(10) Uani 1 1 d . . . . .
H13 H 0.5333 0.4139 0.7659 0.061 Uiso 1 1 calc R U . . .
C8 C 0.7178(5) 0.5076(5) 0.7883(3) 0.0612(12) Uani 1 1 d . . . . .
H12 H 0.7486 0.4749 0.8406 0.073 Uiso 1 1 calc R U . . .
C9 C 0.7993(5) 0.5934(5) 0.7552(3) 0.0620(12) Uani 1 1 d . . . . .
H6 H 0.8844 0.6218 0.7853 0.074 Uiso 1 1 calc R U . . .
C10 C 0.7532(4) 0.6367(4) 0.6768(3) 0.0493(10) Uani 1 1 d . . . . .
H7 H 0.8086 0.6950 0.6544 0.059 Uiso 1 1 calc R U . . .
C11 C 0.7024(4) 0.2043(4) 0.5079(3) 0.0469(9) Uani 1 1 d . . . . .
H8 H 0.6461 0.1499 0.5335 0.056 Uiso 1 1 calc R U . . .
C12 C 0.8448(5) 0.1761(4) 0.4996(3) 0.0571(11) Uani 1 1 d . . . . .
H11 H 0.8848 0.1047 0.5199 0.069 Uiso 1 1 calc R U . . .
C13 C 0.0736(5) 0.7441(5) 0.5392(3) 0.0661(13) Uani 1 1 d . . . . .
H9 H -0.0236 0.7604 0.5451 0.079 Uiso 1 1 calc R U . . .
C14 C 0.1359(4) 0.6398(4) 0.5695(3) 0.0539(11) Uani 1 1 d . . . . .
H10 H 0.0816 0.5852 0.5964 0.065 Uiso 1 1 calc R U . . .
C15 C 0.2801(4) 0.6168(3) 0.5596(2) 0.0342(7) Uani 1 1 d . . . . .
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'
N N 0.0061 0.0033 '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'
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 C16 101.28(15) . . ?
C1 As1 C15 99.57(14) . . ?
C16 As1 C15 101.58(14) . . ?
C1 As1 Cu1 121.28(11) . . ?
C16 As1 Cu1 113.27(9) . . ?
C15 As1 Cu1 116.88(10) . . ?
N1 Cu1 N2 97.50(11) . 3_666 ?
N1 Cu1 As1 115.35(8) . . ?
N2 Cu1 As1 114.37(8) 3_666 . ?
N1 Cu1 Br1 105.72(8) . . ?
N2 Cu1 Br1 106.72(8) 3_666 . ?
As1 Cu1 Br1 115.33(3) . . ?
N2 C16 C7 121.2(4) . . ?
N2 C16 As1 116.4(2) . . ?
C7 C16 As1 122.3(3) . . ?
C10 N2 C16 118.3(3) . . ?
C10 N2 Cu1 119.9(2) . 3_666 ?
C16 N2 Cu1 121.8(2) . 3_666 ?
C15 N1 C11 118.2(3) 3_666 . ?
C15 N1 Cu1 121.8(2) 3_666 . ?
C11 N1 Cu1 119.7(2) . . ?
C2 C1 C6 119.5(3) . . ?
C2 C1 As1 118.2(3) . . ?
C6 C1 As1 122.2(3) . . ?
C1 C2 C3 119.5(4) . . ?
C1 C2 H5 120.2 . . ?
C3 C2 H5 120.2 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H4 119.9 . . ?
C2 C3 H4 119.9 . . ?
C3 C4 C5 120.6(4) . . ?
C3 C4 H1 119.7 . . ?
C5 C4 H1 119.7 . . ?
C4 C5 C6 119.6(4) . . ?
C4 C5 H2 120.2 . . ?
C6 C5 H2 120.2 . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 H3 119.8 . . ?
C1 C6 H3 119.8 . . ?
C8 C7 C16 119.7(4) . . ?
C8 C7 H13 120.2 . . ?
C16 C7 H13 120.2 . . ?
C7 C8 C9 119.1(4) . . ?
C7 C8 H12 120.4 . . ?
C9 C8 H12 120.4 . . ?
C8 C9 C10 118.8(5) . . ?
C8 C9 H6 120.6 . . ?
C10 C9 H6 120.6 . . ?
N2 C10 C9 122.8(4) . . ?
N2 C10 H7 118.6 . . ?
C9 C10 H7 118.6 . . ?
N1 C11 C12 122.8(4) . . ?
N1 C11 H8 118.6 . . ?
C12 C11 H8 118.6 . . ?
C13 C12 C11 118.3(4) 3_666 . ?
C13 C12 H11 120.9 3_666 . ?
C11 C12 H11 120.9 . . ?
C12 C13 C14 119.6(4) 3_666 . ?
C12 C13 H9 120.2 3_666 . ?
C14 C13 H9 120.2 . . ?
C13 C14 C15 119.3(4) . . ?
C13 C14 H10 120.3 . . ?
C15 C14 H10 120.3 . . ?
N1 C15 C14 121.7(3) 3_666 . ?
N1 C15 As1 116.4(2) 3_666 . ?
C14 C15 As1 121.7(3) . . ?
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 2.4163(8) . ?
As1 C1 1.941(3) . ?
As1 C16 1.961(4) . ?
As1 C15 1.967(4) . ?
As1 Cu1 2.3158(7) . ?
Cu1 N1 2.046(3) . ?
Cu1 N2 2.066(3) 3_666 ?
C16 N2 1.338(4) . ?
C16 C7 1.387(5) . ?
N2 C10 1.339(5) . ?
N2 Cu1 2.066(3) 3_666 ?
N1 C15 1.332(4) 3_666 ?
N1 C11 1.355(5) . ?
C1 C2 1.376(5) . ?
C1 C6 1.378(5) . ?
C2 C3 1.394(5) . ?
C2 H5 0.9300 . ?
C3 C4 1.364(6) . ?
C3 H4 0.9300 . ?
C4 C5 1.362(6) . ?
C4 H1 0.9300 . ?
C5 C6 1.388(5) . ?
C5 H2 0.9300 . ?
C6 H3 0.9300 . ?
C7 C8 1.364(7) . ?
C7 H13 0.9300 . ?
C8 C9 1.370(7) . ?
C8 H12 0.9300 . ?
C9 C10 1.371(6) . ?
C9 H6 0.9300 . ?
C10 H7 0.9300 . ?
C11 C12 1.371(6) . ?
C11 H8 0.9300 . ?
C12 C13 1.368(6) 3_666 ?
C12 H11 0.9300 . ?
C13 C12 1.368(6) 3_666 ?
C13 C14 1.375(6) . ?
C13 H9 0.9300 . ?
C14 C15 1.381(5) . ?
C14 H10 0.9300 . ?
C15 N1 1.332(4) 3_666 ?
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
C7 C16 N2 C10 -3.9(5) . . . . ?
As1 C16 N2 C10 -179.3(3) . . . . ?
C7 C16 N2 Cu1 176.1(3) . . . 3_666 ?
As1 C16 N2 Cu1 0.7(3) . . . 3_666 ?
C6 C1 C2 C3 1.1(6) . . . . ?
As1 C1 C2 C3 -175.5(3) . . . . ?
C1 C2 C3 C4 -1.9(7) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C3 C4 C5 C6 0.6(7) . . . . ?
C4 C5 C6 C1 -1.4(7) . . . . ?
C2 C1 C6 C5 0.6(6) . . . . ?
As1 C1 C6 C5 177.0(3) . . . . ?
N2 C16 C7 C8 1.7(6) . . . . ?
As1 C16 C7 C8 176.9(3) . . . . ?
C16 C7 C8 C9 1.4(7) . . . . ?
C7 C8 C9 C10 -2.2(7) . . . . ?
C16 N2 C10 C9 3.1(6) . . . . ?
Cu1 N2 C10 C9 -176.9(3) 3_666 . . . ?
C8 C9 C10 N2 0.0(7) . . . . ?
C15 N1 C11 C12 2.7(6) 3_666 . . . ?
Cu1 N1 C11 C12 176.2(3) . . . . ?
N1 C11 C12 C13 -0.9(7) . . . 3_666 ?
C12 C13 C14 C15 -0.5(8) 3_666 . . . ?
C13 C14 C15 N1 -1.4(6) . . . 3_666 ?
C13 C14 C15 As1 -175.9(4) . . . . ?
