#------------------------------------------------------------------------------
#$Date: 2022-01-01 02:50:03 +0200 (Sat, 01 Jan 2022) $
#$Revision: 271658 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/92/7709209.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_7709209
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         'C32 H26 As2 Cl2 Cu2 N4'
_chemical_formula_sum            'C32 H26 As2 Cl2 Cu2 N4'
_chemical_formula_weight         814.39
_chemical_name_systematic
;
 Complex of Cu(I) bromide 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                 99.668(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.2247(19)
_cell_length_b                   9.2436(18)
_cell_length_c                   18.964(4)
_cell_measurement_reflns_used    3188
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      22.15
_cell_measurement_theta_min      2.46
_cell_volume                     1594.1(6)
_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      299(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.1055
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16399
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.069
_diffrn_reflns_theta_max         25.069
_diffrn_reflns_theta_min         2.458
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    3.591
_exptl_absorpt_correction_T_max  0.9281
_exptl_absorpt_correction_T_min  0.7613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.053
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2806
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.1461
_refine_ls_R_factor_gt           0.0836
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0011P)²+34.0951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1745
_refine_ls_wR_factor_ref         0.1996
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1718
_reflns_number_total             2806
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03759e2.cif
_cod_data_source_block           3_yv54
_cod_original_cell_volume        1594.0(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7709209
_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   0.715
_shelx_estimated_absorpt_t_max   0.932
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
As1 As 0.13458(15) 0.64858(15) 0.56179(8) 0.0447(4) Uani 1 1 d . . . . .
Cu1 Cu 0.09791(18) 0.42666(18) 0.42179(9) 0.0467(5) Uani 1 1 d . . . . .
Cl1 Cl 0.1941(4) 0.3180(4) 0.3304(2) 0.0551(10) Uani 1 1 d . . . . .
N2 N 0.2621(12) 0.3998(12) 0.5115(6) 0.048(3) Uani 1 1 d . . . . .
N1 N 0.1211(12) 0.6473(11) 0.4117(6) 0.045(3) Uani 1 1 d . . . . .
C4 C 0.1270(14) 0.7049(15) 0.3459(8) 0.050(4) Uani 1 1 d . . . . .
H4A H 0.1188 0.6434 0.3066 0.060 Uiso 1 1 calc R U . . .
C5 C 0.2412(16) 0.7965(15) 0.6234(7) 0.050(4) Uani 1 1 d . . . . .
C6 C 0.1642(13) 0.8877(14) 0.4611(9) 0.051(4) Uani 1 1 d . . . . .
H6A H 0.1798 0.9478 0.5010 0.062 Uiso 1 1 calc R U . . .
C7 C 0.2847(15) 0.4995(15) 0.5650(7) 0.046(3) Uani 1 1 d . . . . .
C8 C 0.1433(13) 0.7386(13) 0.4679(7) 0.040(3) Uani 1 1 d . . . . .
C9 C 0.1682(14) 0.8726(15) 0.6707(9) 0.061(4) Uani 1 1 d . . . . .
H9A H 0.0738 0.8456 0.6765 0.073 Uiso 1 1 calc R U . . .
C10 C 0.3545(14) 0.2877(16) 0.5125(8) 0.055(4) Uani 1 1 d . . . . .
H10A H 0.3396 0.2208 0.4754 0.066 Uiso 1 1 calc R U . . .
C11 C 0.1609(16) 0.9422(16) 0.3933(9) 0.061(4) Uani 1 1 d . . . . .
H11A H 0.1700 1.0413 0.3869 0.073 Uiso 1 1 calc R U . . .
C12 C 0.1447(16) 0.8527(19) 0.3357(8) 0.062(4) Uani 1 1 d . . . . .
H12A H 0.1453 0.8895 0.2901 0.075 Uiso 1 1 calc R U . . .
C13 C 0.4025(17) 0.4862(19) 0.6206(9) 0.073(5) Uani 1 1 d . . . . .
H13A H 0.4188 0.5559 0.6565 0.087 Uiso 1 1 calc R U . . .
C14 C 0.3886(19) 0.8327(19) 0.6217(9) 0.072(5) Uani 1 1 d . . . . .
H14A H 0.4414 0.7819 0.5921 0.087 Uiso 1 1 calc R U . . .
C15 C 0.4724(18) 0.270(2) 0.5680(10) 0.077(5) Uani 1 1 d . . . . .
H15A H 0.5356 0.1910 0.5685 0.093 Uiso 1 1 calc R U . . .
C16 C 0.381(2) 1.017(2) 0.7074(10) 0.082(6) Uani 1 1 d . . . . .
H16A H 0.4285 1.0893 0.7369 0.098 Uiso 1 1 calc R U . . .
C17 C 0.494(2) 0.371(2) 0.6223(9) 0.085(6) Uani 1 1 d . . . . .
H17A H 0.5708 0.3597 0.6603 0.102 Uiso 1 1 calc R U . . .
C18 C 0.236(2) 0.987(2) 0.7082(10) 0.094(6) Uani 1 1 d . . . . .
H18A H 0.1828 1.0447 0.7348 0.113 Uiso 1 1 calc R U . . .
C19 C 0.454(2) 0.943(2) 0.6636(10) 0.078(5) Uani 1 1 d . . . . .
H19A H 0.5513 0.9663 0.6617 0.094 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'
N N 0.0061 0.0033 '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'
As As 0.0499 2.0058 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
C7 As1 C5 101.1(6) . . ?
C7 As1 C8 100.9(5) . . ?
C5 As1 C8 98.7(5) . . ?
C7 As1 Cu1 116.8(4) . 3_566 ?
C5 As1 Cu1 120.8(4) . 3_566 ?
C8 As1 Cu1 115.1(3) . 3_566 ?
N1 Cu1 N2 96.9(4) . . ?
N1 Cu1 Cl1 107.6(3) . . ?
N2 Cu1 Cl1 104.0(3) . . ?
N1 Cu1 As1 114.9(3) . 3_566 ?
N2 Cu1 As1 114.4(3) . 3_566 ?
Cl1 Cu1 As1 116.77(12) . 3_566 ?
C10 N2 C7 119.7(12) . . ?
C10 N2 Cu1 118.3(10) . . ?
C7 N2 Cu1 121.6(9) . . ?
C8 N1 C4 117.0(12) . . ?
C8 N1 Cu1 123.4(9) . . ?
C4 N1 Cu1 119.3(9) . . ?
C12 C4 N1 122.2(14) . . ?
C9 C5 C14 117.9(13) . . ?
C9 C5 As1 119.2(11) . . ?
C14 C5 As1 123.0(11) . . ?
C11 C6 C8 117.7(14) . . ?
N2 C7 C13 120.6(13) . . ?
N2 C7 As1 115.9(10) . . ?
C13 C7 As1 123.3(11) . . ?
N1 C8 C6 123.3(13) . . ?
N1 C8 As1 115.1(9) . . ?
C6 C8 As1 121.6(11) . . ?
C18 C9 C5 119.7(15) . . ?
N2 C10 C15 121.3(15) . . ?
C12 C11 C6 120.7(14) . . ?
C11 C12 C4 119.0(14) . . ?
C17 C13 C7 119.4(16) . . ?
C19 C14 C5 119.8(16) . . ?
C17 C15 C10 118.5(16) . . ?
C19 C16 C18 119.4(18) . . ?
C15 C17 C13 120.5(16) . . ?
C16 C18 C9 121.1(19) . . ?
C16 C19 C14 121.5(17) . . ?
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 C7 1.947(14) . ?
As1 C5 1.954(13) . ?
As1 C8 1.979(14) . ?
As1 Cu1 2.325(2) 3_566 ?
Cu1 N1 2.063(11) . ?
Cu1 N2 2.094(11) . ?
Cu1 Cl1 2.306(4) . ?
Cu1 As1 2.325(2) 3_566 ?
N2 C10 1.340(16) . ?
N2 C7 1.360(16) . ?
N1 C8 1.347(16) . ?
N1 C4 1.367(17) . ?
C4 C12 1.39(2) . ?
C5 C9 1.398(19) . ?
C5 C14 1.41(2) . ?
C6 C11 1.376(19) . ?
C6 C8 1.401(17) . ?
C7 C13 1.388(19) . ?
C9 C18 1.36(2) . ?
C10 C15 1.39(2) . ?
C11 C12 1.36(2) . ?
C13 C17 1.35(2) . ?
C14 C19 1.37(2) . ?
C15 C17 1.38(2) . ?
C16 C19 1.35(2) . ?
C16 C18 1.37(2) . ?
