#------------------------------------------------------------------------------
#$Date: 2024-02-04 14:15:01 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289559 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/47/7714740.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_7714740
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_moiety         'C36 H28 As2 Cu4 I4 N2 O2'
_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
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2023-07-07 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                102.188(2)
_cell_angle_beta                 100.864(2)
_cell_angle_gamma                110.067(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0169(2)
_cell_length_b                   10.2066(2)
_cell_length_c                   10.8297(2)
_cell_measurement_reflns_used    19095
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      35.6170
_cell_measurement_theta_min      2.4310
_cell_volume                     974.64(4)
_computing_cell_refinement       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_molecular_graphics
;
 ORTEP3 for Windows
 L. J. Farrugia, J. Appl. Crystallogr. 1997, 30, 565.
 or
 DIAMOND Version 4.5.3
 K. Brandenburg, Crystal Impact GbR, Bonn, Germany
;
_computing_publication_material
;
 WINGX
 L.J. Farrugia,
 J. Appl. Cryst., 2012, 45, 849-854.
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    SHELXT-2018-2
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            34231
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        34.340
_diffrn_reflns_theta_max         35.732
_diffrn_reflns_theta_min         2.007
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    7.040
_exptl_absorpt_correction_T_max  0.527
_exptl_absorpt_correction_T_min  0.230
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
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            'clear colourless'
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_description       prism
_exptl_crystal_F_000             668
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.540
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.152
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         8651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0249
_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)+(0.0294P)²+0.8300P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0585
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7826
_reflns_number_total             8651
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt03273f2.cif
_cod_data_source_block           comp6_x3171fin
_cod_depositor_comments
'Adding full bibliography for 7714737--7714744.cif.'
_cod_database_code               7714740
_shelx_shelxl_version_number     2018/3
_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.
;
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 0.79793(2) 0.48543(2) 0.34381(2) 0.01585(3) Uani 1 1 d . . . . .
I2 I 0.93542(2) 0.13509(2) 0.35101(2) 0.01889(3) Uani 1 1 d . . . . .
As1 As 0.79826(2) 0.46708(2) 0.71520(2) 0.01264(4) Uani 1 1 d . . . . .
Cu1 Cu 0.95757(3) 0.57398(3) 0.59452(2) 0.01631(4) Uani 1 1 d . . . . .
Cu2 Cu 0.78427(3) 0.26349(3) 0.43614(2) 0.01801(5) Uani 1 1 d . . . . .
O1 O 0.71609(19) 0.42285(17) 0.98122(15) 0.0224(3) Uani 1 1 d . . . . .
N1 N 0.60475(17) 0.22699(17) 0.49829(15) 0.0138(2) Uani 1 1 d . . . . .
C1 C 0.84547(19) 0.35324(19) 0.82375(17) 0.0144(3) Uani 1 1 d . . . . .
C2 C 0.9231(2) 0.2677(2) 0.78765(19) 0.0178(3) Uani 1 1 d . . . . .
H2 H 0.956460 0.269736 0.711305 0.021 Uiso 1 1 calc R U . . .
C3 C 0.9521(2) 0.1797(2) 0.8617(2) 0.0196(3) Uani 1 1 d . . . . .
H3 H 1.004165 0.121338 0.835917 0.024 Uiso 1 1 calc R U . . .
C4 C 0.9041(2) 0.1780(2) 0.9744(2) 0.0214(4) Uani 1 1 d . . . . .
H4 H 0.924116 0.118520 1.025735 0.026 Uiso 1 1 calc R U . . .
C5 C 0.8277(2) 0.2620(2) 1.01213(19) 0.0207(3) Uani 1 1 d . . . . .
H5 H 0.795334 0.260292 1.089025 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7981(2) 0.3496(2) 0.93660(18) 0.0167(3) Uani 1 1 d . . . . .
C7 C 0.7120(2) 0.5458(2) 0.95131(18) 0.0164(3) Uani 1 1 d . . . . .
C8 C 0.6684(2) 0.6307(2) 1.0403(2) 0.0213(3) Uani 1 1 d . . . . .
H8 H 0.647356 0.602938 1.115212 0.026 Uiso 1 1 calc R U . . .
C9 C 0.6558(2) 0.7554(2) 1.0196(2) 0.0246(4) Uani 1 1 d . . . . .
H9 H 0.625764 0.813285 1.080198 0.030 Uiso 1 1 calc R U . . .
C10 C 0.6869(3) 0.7966(2) 0.9103(2) 0.0248(4) Uani 1 1 d . . . . .
H10 H 0.678304 0.882574 0.896299 0.030 Uiso 1 1 calc R U . . .
C11 C 0.7304(2) 0.7120(2) 0.8218(2) 0.0208(3) Uani 1 1 d . . . . .
H11 H 0.752266 0.740635 0.747470 0.025 Uiso 1 1 calc R U . . .
C12 C 0.7423(2) 0.58477(19) 0.84100(17) 0.0149(3) Uani 1 1 d . . . . .
C13 C 0.60219(19) 0.32217(19) 0.60473(17) 0.0143(3) Uani 1 1 d . . . . .
C14 C 0.4715(2) 0.3172(2) 0.63335(19) 0.0181(3) Uani 1 1 d . . . . .
H14 H 0.473031 0.387103 0.707646 0.022 Uiso 1 1 calc R U . . .
C15 C 0.3383(2) 0.2075(2) 0.5508(2) 0.0209(3) Uani 1 1 d . . . . .
H15 H 0.247010 0.201001 0.567909 0.025 Uiso 1 1 calc R U . . .
C16 C 0.3409(2) 0.1083(2) 0.4435(2) 0.0192(3) Uani 1 1 d . . . . .
H16 H 0.251097 0.031772 0.386986 0.023 Uiso 1 1 calc R U . . .
C17 C 0.4751(2) 0.1206(2) 0.41828(18) 0.0155(3) Uani 1 1 d . . . . .
C18 C 0.4825(2) 0.0191(2) 0.2998(2) 0.0207(3) Uani 1 1 d . . . . .
H18A H 0.519165 0.074311 0.240720 0.031 Uiso 1 1 calc R U . . .
H18B H 0.383309 -0.056992 0.253241 0.031 Uiso 1 1 calc R U . . .
H18C H 0.549803 -0.026413 0.327962 0.031 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
I I -0.4742 1.8119 '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'
O O 0.0106 0.0060 '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'
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'
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
Cu2 I1 Cu1 68.148(8) . . ?
Cu2 I1 Cu1 59.968(8) . 2_766 ?
Cu1 I1 Cu1 60.871(9) . 2_766 ?
Cu2 I2 Cu1 62.213(8) . 2_766 ?
C12 As1 C1 96.84(8) . . ?
C12 As1 C13 100.32(8) . . ?
C1 As1 C13 98.29(7) . . ?
C12 As1 Cu1 120.98(6) . . ?
C1 As1 Cu1 121.98(5) . . ?
C13 As1 Cu1 114.01(5) . . ?
As1 Cu1 I1 107.527(10) . . ?
As1 Cu1 I2 117.400(11) . 2_766 ?
I1 Cu1 I2 102.144(9) . 2_766 ?
As1 Cu1 Cu2 155.126(13) . 2_766 ?
I1 Cu1 Cu2 97.342(10) . 2_766 ?
I2 Cu1 Cu2 55.651(8) 2_766 2_766 ?
As1 Cu1 I1 106.846(10) . 2_766 ?
I1 Cu1 I1 119.129(9) . 2_766 ?
I2 Cu1 I1 104.371(9) 2_766 2_766 ?
Cu2 Cu1 I1 58.488(8) 2_766 2_766 ?
As1 Cu1 Cu1 125.668(15) . 2_766 ?
I1 Cu1 Cu1 60.592(9) . 2_766 ?
I2 Cu1 Cu1 116.932(13) 2_766 2_766 ?
Cu2 Cu1 Cu1 66.643(11) 2_766 2_766 ?
I1 Cu1 Cu1 58.537(9) 2_766 2_766 ?
As1 Cu1 Cu2 73.577(9) . . ?
I1 Cu1 Cu2 55.515(8) . . ?
I2 Cu1 Cu2 157.639(11) 2_766 . ?
Cu2 Cu1 Cu2 122.532(10) 2_766 . ?
I1 Cu1 Cu2 89.544(9) 2_766 . ?
Cu1 Cu1 Cu2 55.889(10) 2_766 . ?
N1 Cu2 I2 141.26(5) . . ?
N1 Cu2 I1 102.21(4) . . ?
I2 Cu2 I1 112.150(10) . . ?
N1 Cu2 Cu1 155.86(5) . 2_766 ?
I2 Cu2 Cu1 62.137(8) . 2_766 ?
I1 Cu2 Cu1 61.543(8) . 2_766 ?
N1 Cu2 Cu1 99.05(5) . . ?
I2 Cu2 Cu1 114.458(10) . . ?
I1 Cu2 Cu1 56.336(7) . . ?
Cu1 Cu2 Cu1 57.467(10) 2_766 . ?
C7 O1 C6 124.10(16) . . ?
C17 N1 C13 118.68(16) . . ?
C17 N1 Cu2 118.48(12) . . ?
C13 N1 Cu2 121.56(12) . . ?
C6 C1 C2 118.72(16) . . ?
C6 C1 As1 120.91(14) . . ?
C2 C1 As1 120.32(13) . . ?
C3 C2 C1 121.02(18) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C2 C3 C4 119.29(18) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C5 C4 C3 120.68(18) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 119.67(19) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
O1 C6 C1 125.28(17) . . ?
O1 C6 C5 114.04(17) . . ?
C1 C6 C5 120.63(18) . . ?
O1 C7 C12 125.29(16) . . ?
O1 C7 C8 114.04(17) . . ?
C12 C7 C8 120.64(18) . . ?
C9 C8 C7 119.85(19) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 120.24(19) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C11 C10 C9 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C9 C10 H10 120.1 . . ?
C10 C11 C12 120.49(19) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C7 C12 C11 118.95(17) . . ?
C7 C12 As1 121.30(13) . . ?
C11 C12 As1 119.75(14) . . ?
N1 C13 C14 122.64(17) . . ?
N1 C13 As1 114.44(13) . . ?
C14 C13 As1 122.93(14) . . ?
C13 C14 C15 118.51(18) . . ?
C13 C14 H14 120.7 . . ?
C15 C14 H14 120.7 . . ?
C16 C15 C14 118.94(18) . . ?
C16 C15 H15 120.5 . . ?
C14 C15 H15 120.5 . . ?
C15 C16 C17 119.95(18) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
N1 C17 C16 121.25(17) . . ?
N1 C17 C18 117.01(16) . . ?
C16 C17 C18 121.72(17) . . ?
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 . . ?
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 Cu2 2.6354(3) . ?
I1 Cu1 2.6610(3) . ?
I1 Cu1 2.7177(3) 2_766 ?
I2 Cu2 2.4975(3) . ?
I2 Cu1 2.6743(3) 2_766 ?
As1 C12 1.9163(18) . ?
As1 C1 1.9235(17) . ?
As1 C13 1.9622(18) . ?
As1 Cu1 2.3745(3) . ?
Cu1 Cu2 2.6762(3) 2_766 ?
Cu1 Cu1 2.7251(5) 2_766 ?
Cu1 Cu2 2.9675(4) . ?
Cu2 N1 1.9819(16) . ?
O1 C7 1.372(2) . ?
O1 C6 1.374(2) . ?
N1 C17 1.352(2) . ?
N1 C13 1.352(2) . ?
C1 C6 1.395(3) . ?
C1 C2 1.399(3) . ?
C2 C3 1.389(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(3) . ?
C5 H5 0.9500 . ?
C7 C12 1.390(3) . ?
C7 C8 1.392(3) . ?
C8 C9 1.381(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.398(3) . ?
C11 H11 0.9500 . ?
C13 C14 1.387(3) . ?
C14 C15 1.391(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.382(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.501(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
