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#$Date: 2024-02-04 14:15:01 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714741.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_7714741
loop_
_publ_author_name
'Galimova, Milyausha F.'
'Zueva, Ekaterina M.'
'Petrova, Maria M.'
'Dobrynin, Alexey B.'
'Kolesnikov, Ilya E.'
'Musina, Elvira I.'
'Musin, Rustem R.'
'Karasik, Andrey A.'
'Sinyashin, Oleg G.'
_publ_section_title
;
 Design of luminescent complexes with different
 Cu₄I₄ cores based on pyridyl phenoxarsines.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1087
_journal_page_last               1098
_journal_paper_doi               10.1039/d3dt03273f
_journal_volume                  53
_journal_year                    2024
_chemical_formula_sum            'C36 H28 As2 Cu4 I4 N2 O2'
_chemical_formula_weight         1432.20
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2023-09-22 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                103.093(7)
_cell_angle_beta                 100.312(7)
_cell_angle_gamma                109.725(6)
_cell_formula_units_Z            1
_cell_length_a                   10.0801(17)
_cell_length_b                   10.3208(18)
_cell_length_c                   10.9161(19)
_cell_measurement_reflns_used    9172
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35.54
_cell_measurement_theta_min      2.47
_cell_volume                     1000.0(3)
_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      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.946
_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  0.0560
_diffrn_reflns_av_unetI/netI     0.0238
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            84543
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.180
_diffrn_reflns_theta_min         2.205
_exptl_absorpt_coefficient_mu    6.862
_exptl_absorpt_correction_T_max  0.7471
_exptl_absorpt_correction_T_min  0.3571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.245
_exptl_crystal_size_min          0.205
_refine_diff_density_max         1.355
_refine_diff_density_min         -1.230
_refine_diff_density_rms         0.225
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.891
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         9081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.891
_refine_ls_R_factor_all          0.0372
_refine_ls_R_factor_gt           0.0314
_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)+(0.1000P)²+0.2005P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1099
_refine_ls_wR_factor_ref         0.1144
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7825
_reflns_number_total             9081
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03273f2.cif
_cod_data_source_block           Milya145_a
_cod_depositor_comments
'Adding full bibliography for 7714737--7714744.cif.'
_cod_database_code               7714741
_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   0.196
_shelx_estimated_absorpt_t_max   0.334
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 0.20303(2) 0.53305(2) 0.28623(2) 0.02758(5) Uani 1 1 d . . . . .
C1 C 0.1563(2) 0.6456(2) 0.18012(19) 0.0300(3) Uani 1 1 d . . . . .
C2 C 0.0791(2) 0.7311(2) 0.2173(2) 0.0371(4) Uani 1 1 d . . . . .
H2 H 0.0470 0.7301 0.2919 0.044 Uiso 1 1 calc R U . . .
C3 C 0.0498(3) 0.8172(3) 0.1444(3) 0.0471(6) Uani 1 1 d . . . . .
H3 H -0.0003 0.8746 0.1707 0.057 Uiso 1 1 calc R U . . .
C4 C 0.0956(3) 0.8172(3) 0.0323(3) 0.0498(6) Uani 1 1 d . . . . .
H4 H 0.0743 0.8736 -0.0174 0.060 Uiso 1 1 calc R U . . .
C5 C 0.1730(4) 0.7343(3) -0.0072(2) 0.0477(6) Uani 1 1 d . . . . .
H5 H 0.2053 0.7362 -0.0817 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2014(3) 0.6480(2) 0.0672(2) 0.0358(4) Uani 1 1 d . . . . .
C7 C 0.2869(3) 0.4534(2) 0.0499(2) 0.0360(4) Uani 1 1 d . . . . .
C8 C 0.3301(3) 0.3682(3) -0.0405(3) 0.0479(6) Uani 1 1 d . . . . .
H8 H 0.3505 0.3945 -0.1133 0.057 Uiso 1 1 calc R U . . .
C9 C 0.3422(4) 0.2446(4) -0.0206(4) 0.0579(8) Uani 1 1 d . . . . .
H9 H 0.3704 0.1874 -0.0808 0.070 Uiso 1 1 calc R U . . .
C10 C 0.3132(4) 0.2055(4) 0.0861(4) 0.0590(8) Uani 1 1 d . . . . .
H10 H 0.3214 0.1218 0.0982 0.071 Uiso 1 1 calc R U . . .
C11 C 0.2716(3) 0.2905(3) 0.1769(3) 0.0468(5) Uani 1 1 d . . . . .
H11 H 0.2520 0.2634 0.2495 0.056 Uiso 1 1 calc R U . . .
C12 C 0.2590(2) 0.4159(2) 0.1600(2) 0.0326(3) Uani 1 1 d . . . . .
C13 C 0.3970(2) 0.6774(2) 0.39652(19) 0.0295(3) Uani 1 1 d . . . . .
C14 C 0.5264(2) 0.6825(3) 0.3672(3) 0.0406(4) Uani 1 1 d . . . . .
H14 H 0.5254 0.6148 0.2941 0.049 Uiso 1 1 calc R U . . .
C15 C 0.6577(3) 0.7907(3) 0.4494(3) 0.0474(6) Uani 1 1 d . . . . .
H15 H 0.7464 0.7961 0.4327 0.057 Uiso 1 1 calc R U . . .
C16 C 0.6547(3) 0.8902(3) 0.5563(3) 0.0445(5) Uani 1 1 d . . . . .
H16 H 0.7413 0.9650 0.6110 0.053 Uiso 1 1 calc R U . . .
C17 C 0.5213(2) 0.8780(2) 0.5818(2) 0.0351(4) Uani 1 1 d . . . . .
C18 C 0.5141(3) 0.9798(3) 0.7003(3) 0.0467(5) Uani 1 1 d . . . . .
H18A H 0.4368 1.0114 0.6756 0.070 Uiso 1 1 calc R U . . .
H18B H 0.6059 1.0622 0.7368 0.070 Uiso 1 1 calc R U . . .
H18C H 0.4949 0.9311 0.7643 0.070 Uiso 1 1 calc R U . . .
Cu1 Cu 0.04400(3) 0.42620(3) 0.40525(3) 0.03713(7) Uani 1 1 d . . . . .
Cu2 Cu 0.21490(3) 0.73524(4) 0.56524(3) 0.04123(7) Uani 1 1 d . . . . .
I1 I 0.20086(2) 0.51526(2) 0.65524(2) 0.03614(5) Uani 1 1 d . . . . .
I2 I 0.06268(2) 0.86198(2) 0.65019(2) 0.04537(6) Uani 1 1 d . . . . .
N1 N 0.39356(18) 0.77163(18) 0.50260(16) 0.0290(3) Uani 1 1 d . . . . .
O1 O 0.2818(3) 0.5744(3) 0.0203(2) 0.0538(5) 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'
O O 0.0106 0.0060 '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'
I I -0.4742 1.8119 '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
C12 As1 C1 96.88(9) . . ?
C12 As1 C13 100.52(9) . . ?
C1 As1 C13 98.11(8) . . ?
C12 As1 Cu1 120.59(7) . . ?
C1 As1 Cu1 122.08(6) . . ?
C13 As1 Cu1 114.27(6) . . ?
C6 C1 C2 118.2(2) . . ?
C6 C1 As1 121.35(16) . . ?
C2 C1 As1 120.43(16) . . ?
C3 C2 C1 121.0(2) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 119.5(3) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 121.0(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 H4 119.5 . . ?
C4 C5 C6 118.7(3) . . ?
C4 C5 H5 120.7 . . ?
C6 C5 H5 120.7 . . ?
O1 C6 C1 125.2(2) . . ?
O1 C6 C5 113.2(2) . . ?
C1 C6 C5 121.5(2) . . ?
O1 C7 C12 125.89(19) . . ?
O1 C7 C8 113.6(2) . . ?
C12 C7 C8 120.5(2) . . ?
C9 C8 C7 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C10 C9 C8 120.8(3) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C12 120.6(3) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
C7 C12 C11 118.8(2) . . ?
C7 C12 As1 121.00(16) . . ?
C11 C12 As1 120.24(18) . . ?
N1 C13 C14 122.71(19) . . ?
N1 C13 As1 114.43(13) . . ?
C14 C13 As1 122.85(16) . . ?
C13 C14 C15 118.6(2) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 119.0(2) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
N1 C17 C16 121.3(2) . . ?
N1 C17 C18 117.4(2) . . ?
C16 C17 C18 121.3(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
As1 Cu1 I1 107.470(17) . . ?
As1 Cu1 I2 118.161(15) . 2_566 ?
I1 Cu1 I2 102.146(15) . 2_566 ?
As1 Cu1 Cu2 155.075(17) . 2_566 ?
I1 Cu1 Cu2 97.433(17) . 2_566 ?
I2 Cu1 Cu2 55.352(12) 2_566 2_566 ?
As1 Cu1 I1 106.775(16) . 2_566 ?
I1 Cu1 I1 119.043(14) . 2_566 ?
I2 Cu1 I1 103.883(15) 2_566 2_566 ?
Cu2 Cu1 I1 58.122(15) 2_566 2_566 ?
As1 Cu1 Cu1 125.46(2) . 2_566 ?
I1 Cu1 Cu1 60.743(16) . 2_566 ?
I2 Cu1 Cu1 116.372(18) 2_566 2_566 ?
Cu2 Cu1 Cu1 66.353(17) 2_566 2_566 ?
I1 Cu1 Cu1 58.299(15) 2_566 2_566 ?
As1 Cu1 Cu2 73.261(15) . . ?
I1 Cu1 Cu2 55.442(12) . . ?
I2 Cu1 Cu2 157.579(16) 2_566 . ?
Cu2 Cu1 Cu2 122.501(15) 2_566 . ?
I1 Cu1 Cu2 89.712(16) 2_566 . ?
Cu1 Cu1 Cu2 56.148(16) 2_566 . ?
N1 Cu2 I2 141.19(5) . . ?
N1 Cu2 I1 102.65(5) . . ?
I2 Cu2 I1 112.029(16) . . ?
N1 Cu2 Cu1 156.11(5) . 2_566 ?
I2 Cu2 Cu1 61.803(16) . 2_566 ?
I1 Cu2 Cu1 61.625(13) . 2_566 ?
N1 Cu2 Cu1 99.15(5) . . ?
I2 Cu2 Cu1 114.153(17) . . ?
I1 Cu2 Cu1 56.319(15) . . ?
Cu1 Cu2 Cu1 57.499(15) 2_566 . ?
Cu2 I1 Cu1 68.239(14) . . ?
Cu2 I1 Cu1 60.251(11) . 2_566 ?
Cu1 I1 Cu1 60.958(13) . 2_566 ?
Cu2 I2 Cu1 62.846(14) . 2_566 ?
C13 N1 C17 118.66(18) . . ?
C13 N1 Cu2 121.55(13) . . ?
C17 N1 Cu2 118.58(15) . . ?
C6 O1 C7 123.78(19) . . ?
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 C12 1.914(2) . ?
As1 C1 1.922(2) . ?
As1 C13 1.9674(19) . ?
As1 Cu1 2.3823(4) . ?
C1 C6 1.390(3) . ?
C1 C2 1.402(3) . ?
C2 C3 1.387(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.383(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.390(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.396(3) . ?
C5 H5 0.9300 . ?
C6 O1 1.372(3) . ?
C7 O1 1.374(3) . ?
C7 C12 1.390(3) . ?
C7 C8 1.399(3) . ?
C8 C9 1.382(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.365(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.390(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(3) . ?
C11 H11 0.9300 . ?
C13 N1 1.347(3) . ?
C13 C14 1.385(3) . ?
C14 C15 1.388(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.382(4) . ?
C15 H15 0.9300 . ?
C16 C17 1.391(4) . ?
C16 H16 0.9300 . ?
C17 N1 1.352(3) . ?
C17 C18 1.501(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
Cu1 I1 2.6702(6) . ?
Cu1 I2 2.6761(6) 2_566 ?
Cu1 Cu2 2.7018(6) 2_566 ?
Cu1 I1 2.7380(5) 2_566 ?
Cu1 Cu1 2.7438(7) 2_566 ?
Cu1 Cu2 2.9801(7) . ?
Cu2 N1 1.9882(18) . ?
Cu2 I2 2.4980(4) . ?
Cu2 I1 2.6426(5) . ?
Cu2 Cu1 2.7018(6) 2_566 ?
I1 Cu1 2.7381(5) 2_566 ?
I2 Cu1 2.6761(6) 2_566 ?
