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#$Date: 2021-09-06 15:12:54 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268893 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/07/7060799.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_7060799
loop_
_publ_author_name
'Hchicha, Khouloud'
'Korb, Marcus'
'Badraoui, Riadh'
'Naïli, Houcine'
_publ_section_title
;
 A novel sulfate-bridged binuclear copper(ii) complex: structure, optical,
 ADMET and in vivo approach in a murine model of bone metastasis
;
_journal_issue                   31
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              13775
_journal_page_last               13784
_journal_paper_doi               10.1039/D1NJ02388H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C16 H24 Cu2 N8 O8 S2'
_chemical_formula_sum            'C16 H24 Cu2 N8 O8 S2'
_chemical_formula_weight         647.63
_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   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2019-02-16 deposited with the CCDC.	2021-06-29 downloaded from the CCDC.
;
_cell_angle_alpha                115.216(8)
_cell_angle_beta                 97.265(6)
_cell_angle_gamma                108.823(8)
_cell_formula_units_Z            1
_cell_length_a                   8.5712(6)
_cell_length_b                   8.7884(10)
_cell_length_c                   9.8797(6)
_cell_measurement_reflns_used    3561
_cell_measurement_temperature    125.3(6)
_cell_measurement_theta_max      27.3620
_cell_measurement_theta_min      4.0550
_cell_volume                     606.26(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41l (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      125.3(6)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'oxford gemini s'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_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       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            7568
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.946
_exptl_absorpt_coefficient_mu    1.986
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.71451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41l (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_description       block
_exptl_crystal_F_000             330
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.791
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2125
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          0.0398
_refine_ls_R_factor_gt           0.0338
_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)+(0.0395P)²+0.2925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0775
_refine_ls_wR_factor_ref         0.0796
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1915
_reflns_number_total             2125
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1nj02388h1.cif
_cod_data_source_block           NH-I1
_cod_depositor_comments          'Adding full bibliography for 7060799.cif.'
_cod_original_cell_volume        606.26(10)
_cod_database_code               7060799
_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.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.792
_oxdiff_exptl_absorpt_empirical_full_max 1.211
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-4
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
C1 C 0.5106(4) 0.7680(5) 0.9688(3) 0.0184(7) Uani 1 1 d . . . . .
H1 H 0.4905 0.8724 1.0230 0.022 Uiso 1 1 calc R U . . .
C2 C 0.6674(4) 0.7647(5) 0.9780(4) 0.0206(7) Uani 1 1 d . . . . .
H2 H 0.7744 0.8642 1.0398 0.025 Uiso 1 1 calc R U . . .
C3 C 0.4650(4) 0.4831(4) 0.8111(3) 0.0160(7) Uani 1 1 d . . . . .
C4 C 0.3848(4) 0.2839(4) 0.6922(4) 0.0206(7) Uani 1 1 d . . . . .
H4A H 0.2777 0.2237 0.7061 0.031 Uiso 1 1 calc R U . . .
H4B H 0.4620 0.2289 0.7043 0.031 Uiso 1 1 calc R U . . .
H4C H 0.3625 0.2697 0.5888 0.031 Uiso 1 1 calc R U . . .
C5 C 0.0035(4) 0.7579(5) 0.7346(4) 0.0195(7) Uani 1 1 d . . . . .
H5 H -0.0734 0.7500 0.7925 0.023 Uiso 1 1 calc R U . . .
C6 C 0.0132(4) 0.8423(5) 0.6475(4) 0.0211(7) Uani 1 1 d . . . . .
H6 H -0.0542 0.9020 0.6335 0.025 Uiso 1 1 calc R U . . .
C7 C 0.2089(4) 0.7271(4) 0.6325(3) 0.0167(7) Uani 1 1 d . . . . .
C8 C 0.3523(4) 0.6803(5) 0.5828(4) 0.0259(8) Uani 1 1 d . . . . .
H8A H 0.4605 0.7690 0.6636 0.039 Uiso 1 1 calc R U . . .
H8B H 0.3562 0.6831 0.4872 0.039 Uiso 1 1 calc R U . . .
H8C H 0.3324 0.5586 0.5656 0.039 Uiso 1 1 calc R U . . .
O1 O -0.1237(3) 0.4233(3) 0.7866(2) 0.0160(5) Uani 1 1 d . . . . .
O2 O 0.0662(3) 0.3007(3) 0.8388(2) 0.0174(5) Uani 1 1 d . . . . .
O3 O -0.1910(3) 0.2480(3) 0.9257(2) 0.0183(5) Uani 1 1 d . . . . .
O4 O -0.2217(3) 0.0872(3) 0.6498(2) 0.0179(5) Uani 1 1 d . . . . .
S1 S -0.12356(9) 0.25717(10) 0.80020(8) 0.01335(19) Uani 1 1 d . . . . .
Cu1 Cu 0.13717(4) 0.53423(5) 0.82410(4) 0.01375(14) Uani 1 1 d . . . . .
N2 N 0.6374(3) 0.5850(4) 0.8779(3) 0.0174(6) Uani 1 1 d D . . . .
N1 N 0.3846(3) 0.5919(4) 0.8659(3) 0.0145(5) Uani 1 1 d . . . . .
N4 N 0.1433(3) 0.8215(4) 0.5840(3) 0.0188(6) Uani 1 1 d D . . . .
N3 N 0.1253(3) 0.6850(4) 0.7249(3) 0.0157(6) Uani 1 1 d . . . . .
H2N H 0.717(3) 0.544(4) 0.872(4) 0.022(9) Uiso 1 1 d D . . . .
H4N H 0.180(5) 0.854(6) 0.518(4) 0.048(12) Uiso 1 1 d 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
N N 0.0061 0.0033 '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
C2 C1 N1 109.1(3) . . ?
C2 C1 H1 125.5 . . ?
N1 C1 H1 125.5 . . ?
C1 C2 N2 106.1(3) . . ?
C1 C2 H2 126.9 . . ?
N2 C2 H2 126.9 . . ?
N1 C3 N2 108.9(3) . . ?
N1 C3 C4 127.2(3) . . ?
N2 C3 C4 123.8(3) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 N3 109.7(3) . . ?
C6 C5 H5 125.2 . . ?
N3 C5 H5 125.2 . . ?
C5 C6 N4 105.5(3) . . ?
C5 C6 H6 127.2 . . ?
N4 C6 H6 127.2 . . ?
N3 C7 N4 109.4(3) . . ?
N3 C7 C8 128.3(3) . . ?
N4 C7 C8 122.3(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S1 O1 Cu1 93.33(10) . . ?
S1 O2 Cu1 94.89(10) . . ?
S1 O3 Cu1 131.96(13) . 2_567 ?
O3 S1 O4 111.40(12) . . ?
O3 S1 O2 111.54(12) . . ?
O4 S1 O2 111.06(12) . . ?
O3 S1 O1 111.07(12) . . ?
O4 S1 O1 110.05(12) . . ?
O2 S1 O1 101.31(12) . . ?
O3 S1 Cu1 127.09(9) . . ?
O4 S1 Cu1 121.50(9) . . ?
O2 S1 Cu1 50.23(8) . . ?
O1 S1 Cu1 51.15(8) . . ?
N1 Cu1 N3 98.83(10) . . ?
N1 Cu1 O2 96.45(9) . . ?
N3 Cu1 O2 155.32(10) . . ?
N1 Cu1 O1 166.81(9) . . ?
N3 Cu1 O1 93.66(9) . . ?
O2 Cu1 O1 70.36(8) . . ?
N1 Cu1 O3 89.63(9) . 2_567 ?
N3 Cu1 O3 97.42(9) . 2_567 ?
O2 Cu1 O3 101.96(8) . 2_567 ?
O1 Cu1 O3 92.97(8) . 2_567 ?
N1 Cu1 S1 131.30(8) . . ?
N3 Cu1 S1 126.28(7) . . ?
O2 Cu1 S1 34.88(6) . . ?
O1 Cu1 S1 35.52(6) . . ?
O3 Cu1 S1 100.38(6) 2_567 . ?
C3 N2 C2 108.7(3) . . ?
C3 N2 H2N 127(2) . . ?
C2 N2 H2N 124(2) . . ?
C3 N1 C1 107.2(3) . . ?
C3 N1 Cu1 130.6(2) . . ?
C1 N1 Cu1 122.2(2) . . ?
C7 N4 C6 109.0(3) . . ?
C7 N4 H4N 121(3) . . ?
C6 N4 H4N 130(3) . . ?
C7 N3 C5 106.4(2) . . ?
C7 N3 Cu1 132.3(2) . . ?
C5 N3 Cu1 121.18(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
C1 C2 1.346(4) . ?
C1 N1 1.378(4) . ?
C1 H1 0.9300 . ?
C2 N2 1.372(4) . ?
C2 H2 0.9300 . ?
C3 N1 1.327(4) . ?
C3 N2 1.348(4) . ?
C3 C4 1.478(4) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C5 C6 1.349(4) . ?
C5 N3 1.384(4) . ?
C5 H5 0.9300 . ?
C6 N4 1.372(4) . ?
C6 H6 0.9300 . ?
C7 N3 1.329(4) . ?
C7 N4 1.344(4) . ?
C7 C8 1.492(4) . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
O1 S1 1.523(2) . ?
O1 Cu1 2.041(2) . ?
O2 S1 1.501(2) . ?
O2 Cu1 2.018(2) . ?
O3 S1 1.455(2) . ?
O3 Cu1 2.257(2) 2_567 ?
O4 S1 1.459(2) . ?
S1 Cu1 2.6161(9) . ?
Cu1 N1 1.957(2) . ?
Cu1 N3 1.974(2) . ?
Cu1 O3 2.257(2) 2_567 ?
N2 H2N 0.861(10) . ?
N4 H4N 0.867(10) . ?
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
N1 C1 C2 N2 0.9(3) . . . . ?
N3 C5 C6 N4 -0.3(4) . . . . ?
Cu1 O3 S1 O4 -169.23(14) 2_567 . . . ?
Cu1 O3 S1 O2 66.04(19) 2_567 . . . ?
Cu1 O3 S1 O1 -46.2(2) 2_567 . . . ?
Cu1 O3 S1 Cu1 10.4(2) 2_567 . . . ?
Cu1 O2 S1 O3 -121.00(11) . . . . ?
Cu1 O2 S1 O4 114.08(11) . . . . ?
Cu1 O2 S1 O1 -2.78(11) . . . . ?
Cu1 O1 S1 O3 121.31(11) . . . . ?
Cu1 O1 S1 O4 -114.85(11) . . . . ?
Cu1 O1 S1 O2 2.74(11) . . . . ?
N1 C3 N2 C2 -0.3(3) . . . . ?
C4 C3 N2 C2 177.7(3) . . . . ?
C1 C2 N2 C3 -0.4(3) . . . . ?
N2 C3 N1 C1 0.8(3) . . . . ?
C4 C3 N1 C1 -177.1(3) . . . . ?
N2 C3 N1 Cu1 -178.02(18) . . . . ?
C4 C3 N1 Cu1 4.1(4) . . . . ?
C2 C1 N1 C3 -1.1(3) . . . . ?
C2 C1 N1 Cu1 177.88(19) . . . . ?
N3 C7 N4 C6 0.3(4) . . . . ?
C8 C7 N4 C6 179.6(3) . . . . ?
C5 C6 N4 C7 0.0(4) . . . . ?
N4 C7 N3 C5 -0.4(3) . . . . ?
C8 C7 N3 C5 -179.6(3) . . . . ?
N4 C7 N3 Cu1 174.5(2) . . . . ?
C8 C7 N3 Cu1 -4.7(5) . . . . ?
C6 C5 N3 C7 0.4(4) . . . . ?
C6 C5 N3 Cu1 -175.2(2) . . . . ?
