#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:59:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179520 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/17/4341753.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_4341753
loop_
_publ_author_name
'Li, Chen'
'Yin, Bing'
'Kang, Yifan'
'Liu, Ping'
'Chen, Liang'
'Wang, Yaoyu'
'Li, Jianli'
_publ_section_title
;
 Mixed Ligand Cu(II)N2O2 Complexes: Biomimetic Synthesis, Activities in
 Vitro and Biological Models, Theoretical Calculations.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141203154341001
_journal_paper_doi               10.1021/ic5021548
_journal_year                    2014
_chemical_formula_sum            'C30 H24 Cu N6 O10 S2'
_chemical_formula_weight         756.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.088(2)
_cell_angle_beta                 105.844(2)
_cell_angle_gamma                96.898(2)
_cell_formula_units_Z            1
_cell_length_a                   7.1887(11)
_cell_length_b                   9.6527(14)
_cell_length_c                   12.1714(18)
_cell_measurement_reflns_used    1040
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.52
_cell_measurement_theta_min      2.50
_cell_volume                     787.3(2)
_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-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4030
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    0.895
_exptl_absorpt_correction_T_max  0.8350
_exptl_absorpt_correction_T_min  0.7470
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             387
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.320
_refine_diff_density_rms         0.062
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2766
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0516P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                2154
_reflns_number_total             2766
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5021548_si_002.cif
_cod_data_source_block           xb5000_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2935 2014-11-11 08:27:57Z andrius 
;
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               4341753
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 1.0000 0.5000 0.5000 0.03391(19) Uani 1 2 d S
S1 S 1.39437(13) 0.16878(9) 0.50849(8) 0.0443(3) Uani 1 1 d .
N1 N 1.1346(4) 0.3321(3) 0.5126(2) 0.0346(6) Uani 1 1 d .
N2 N 1.3288(4) 0.3779(3) 0.3920(2) 0.0478(8) Uani 1 1 d .
H2A H 1.2693 0.4454 0.3708 0.057 Uiso 1 1 calc R
H2B H 1.4228 0.3559 0.3652 0.057 Uiso 1 1 calc R
N3 N 0.7400(6) 0.4924(5) -0.0947(3) 0.0698(10) Uani 1 1 d .
O1 O 1.0757(4) -0.0810(3) 0.7704(2) 0.0646(8) Uani 1 1 d .
O2 O 0.9361(3) 0.4522(2) 0.33009(17) 0.0392(5) Uani 1 1 d .
O3 O 0.6776(3) 0.3173(3) 0.3470(2) 0.0501(6) Uani 1 1 d .
O4 O 0.8461(5) 0.6051(4) -0.0414(3) 0.0825(10) Uani 1 1 d .
O5 O 0.6855(6) 0.4554(5) -0.2008(3) 0.1192(15) Uani 1 1 d .
C1 C 1.2751(5) 0.3074(3) 0.4666(3) 0.0359(7) Uani 1 1 d .
C2 C 1.2329(5) 0.1364(3) 0.5895(3) 0.0373(8) Uani 1 1 d .
C3 C 1.2206(5) 0.0303(3) 0.6516(3) 0.0434(8) Uani 1 1 d .
H3 H 1.3039 -0.0364 0.6539 0.052 Uiso 1 1 calc R
C4 C 1.0805(5) 0.0265(3) 0.7103(3) 0.0448(9) Uani 1 1 d .
C5 C 0.9527(5) 0.1242(4) 0.7041(3) 0.0464(9) Uani 1 1 d .
H5 H 0.8589 0.1204 0.7436 0.056 Uiso 1 1 calc R
C6 C 0.9651(5) 0.2273(4) 0.6390(3) 0.0425(8) Uani 1 1 d .
H6 H 0.8788 0.2920 0.6341 0.051 Uiso 1 1 calc R
C7 C 1.1049(4) 0.2340(3) 0.5815(2) 0.0326(7) Uani 1 1 d .
C8 C 0.9357(8) -0.0889(5) 0.8328(4) 0.0827(15) Uani 1 1 d .
H8A H 0.9471 -0.1680 0.8709 0.124 Uiso 1 1 calc R
H8B H 0.8058 -0.1023 0.7794 0.124 Uiso 1 1 calc R
H8C H 0.9595 -0.0018 0.8904 0.124 Uiso 1 1 calc R
C9 C 0.7527(5) 0.4271(4) 0.0924(3) 0.0411(8) Uani 1 1 d .
H9 H 0.8485 0.5077 0.1302 0.049 Uiso 1 1 calc R
C10 C 0.6872(5) 0.3359(3) 0.1559(3) 0.0373(8) Uani 1 1 d .
C11 C 0.5460(6) 0.2164(4) 0.0969(3) 0.0548(10) Uani 1 1 d .
H11 H 0.5012 0.1555 0.1391 0.066 Uiso 1 1 calc R
C12 C 0.4703(7) 0.1857(5) -0.0228(4) 0.0712(13) Uani 1 1 d .
H12 H 0.3758 0.1044 -0.0610 0.085 Uiso 1 1 calc R
C13 C 0.5347(7) 0.2758(5) -0.0863(3) 0.0679(12) Uani 1 1 d .
H13 H 0.4854 0.2557 -0.1675 0.082 Uiso 1 1 calc R
C14 C 0.6730(6) 0.3957(4) -0.0273(3) 0.0499(9) Uani 1 1 d .
C15 C 0.7693(5) 0.3688(4) 0.2870(3) 0.0363(8) 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'
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'
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'
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
O2 Cu1 O2 180.00(4) . 2_766
O2 Cu1 N1 89.16(9) . 2_766
O2 Cu1 N1 90.85(9) 2_766 2_766
O2 Cu1 N1 90.85(9) . .
O2 Cu1 N1 89.15(9) 2_766 .
N1 Cu1 N1 179.999(1) 2_766 .
C2 S1 C1 89.26(15) . .
C1 N1 C7 111.5(3) . .
C1 N1 Cu1 124.0(2) . .
C7 N1 Cu1 124.3(2) . .
C1 N2 H2A 120.0 . .
C1 N2 H2B 120.0 . .
H2A N2 H2B 120.0 . .
O4 N3 O5 123.6(4) . .
O4 N3 C14 118.1(4) . .
O5 N3 C14 118.2(4) . .
C4 O1 C8 117.5(3) . .
C15 O2 Cu1 109.20(19) . .
N1 C1 N2 125.1(3) . .
N1 C1 S1 115.0(2) . .
N2 C1 S1 119.9(2) . .
C3 C2 C7 121.8(3) . .
C3 C2 S1 128.4(3) . .
C7 C2 S1 109.8(2) . .
C2 C3 C4 118.1(3) . .
C2 C3 H3 121.0 . .
C4 C3 H3 121.0 . .
O1 C4 C3 115.3(3) . .
O1 C4 C5 123.9(3) . .
C3 C4 C5 120.8(3) . .
C6 C5 C4 120.0(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C7 C6 C5 120.0(3) . .
C7 C6 H6 120.0 . .
C5 C6 H6 120.0 . .
C6 C7 C2 119.3(3) . .
C6 C7 N1 126.3(3) . .
C2 C7 N1 114.4(3) . .
O1 C8 H8A 109.5 . .
O1 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
O1 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C14 C9 C10 118.7(3) . .
C14 C9 H9 120.7 . .
C10 C9 H9 120.7 . .
C11 C10 C9 119.1(3) . .
C11 C10 C15 121.0(3) . .
C9 C10 C15 119.9(3) . .
C12 C11 C10 121.4(4) . .
C12 C11 H11 119.3 . .
C10 C11 H11 119.3 . .
C11 C12 C13 119.8(4) . .
C11 C12 H12 120.1 . .
C13 C12 H12 120.1 . .
C14 C13 C12 118.7(4) . .
C14 C13 H13 120.6 . .
C12 C13 H13 120.6 . .
C13 C14 C9 122.3(3) . .
C13 C14 N3 118.8(4) . .
C9 C14 N3 118.9(4) . .
O3 C15 O2 123.5(3) . .
O3 C15 C10 120.7(3) . .
O2 C15 C10 115.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O2 1.949(2) .
Cu1 O2 1.949(2) 2_766
Cu1 N1 1.992(2) 2_766
Cu1 N1 1.992(2) .
S1 C2 1.750(3) .
S1 C1 1.750(3) .
N1 C1 1.307(4) .
N1 C7 1.406(4) .
N2 C1 1.335(4) .
N2 H2A 0.8600 .
N2 H2B 0.8600 .
N3 O4 1.212(5) .
N3 O5 1.216(4) .
N3 C14 1.467(5) .
O1 C4 1.372(4) .
O1 C8 1.420(5) .
O2 C15 1.280(4) .
O3 C15 1.236(4) .
C2 C3 1.384(4) .
C2 C7 1.391(4) .
C3 C4 1.385(5) .
C3 H3 0.9300 .
C4 C5 1.391(5) .
C5 C6 1.385(4) .
C5 H5 0.9300 .
C6 C7 1.373(4) .
C6 H6 0.9300 .
C8 H8A 0.9600 .
C8 H8B 0.9600 .
C8 H8C 0.9600 .
C9 C14 1.375(4) .
C9 C10 1.389(4) .
C9 H9 0.9300 .
C10 C11 1.381(5) .
C10 C15 1.503(4) .
C11 C12 1.372(5) .
C11 H11 0.9300 .
C12 C13 1.378(6) .
C12 H12 0.9300 .
C13 C14 1.374(6) .
C13 H13 0.9300 .
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
O2 Cu1 N1 C1 54.2(3) .
O2 Cu1 N1 C1 -125.8(3) 2_766
O2 Cu1 N1 C7 -132.6(2) .
O2 Cu1 N1 C7 47.4(2) 2_766
N1 Cu1 O2 C15 -90.0(2) 2_766
N1 Cu1 O2 C15 90.0(2) .
C7 N1 C1 N2 176.1(3) .
Cu1 N1 C1 N2 -10.0(5) .
C7 N1 C1 S1 -3.2(3) .
Cu1 N1 C1 S1 170.68(14) .
C2 S1 C1 N1 2.8(3) .
C2 S1 C1 N2 -176.6(3) .
C1 S1 C2 C3 176.9(3) .
C1 S1 C2 C7 -1.5(2) .
C7 C2 C3 C4 -2.3(5) .
S1 C2 C3 C4 179.5(3) .
C8 O1 C4 C3 179.5(3) .
C8 O1 C4 C5 -2.2(5) .
C2 C3 C4 O1 -179.9(3) .
C2 C3 C4 C5 1.7(5) .
O1 C4 C5 C6 -178.4(3) .
C3 C4 C5 C6 -0.2(5) .
C4 C5 C6 C7 -0.7(5) .
C5 C6 C7 C2 0.1(5) .
C5 C6 C7 N1 179.9(3) .
C3 C2 C7 C6 1.5(5) .
S1 C2 C7 C6 179.9(2) .
C3 C2 C7 N1 -178.4(3) .
S1 C2 C7 N1 0.1(3) .
C1 N1 C7 C6 -177.8(3) .
Cu1 N1 C7 C6 8.2(4) .
C1 N1 C7 C2 2.0(4) .
Cu1 N1 C7 C2 -171.9(2) .
C14 C9 C10 C11 0.6(5) .
C14 C9 C10 C15 -179.0(3) .
C9 C10 C11 C12 0.4(6) .
C15 C10 C11 C12 180.0(3) .
C10 C11 C12 C13 -0.4(7) .
C11 C12 C13 C14 -0.6(7) .
C12 C13 C14 C9 1.6(6) .
C12 C13 C14 N3 -179.3(4) .
C10 C9 C14 C13 -1.6(5) .
C10 C9 C14 N3 179.3(3) .
O4 N3 C14 C13 172.4(4) .
O5 N3 C14 C13 -7.3(6) .
O4 N3 C14 C9 -8.5(6) .
O5 N3 C14 C9 171.8(4) .
Cu1 O2 C15 O3 -6.8(4) .
Cu1 O2 C15 C10 172.9(2) .
C11 C10 C15 O3 -21.2(5) .
C9 C10 C15 O3 158.4(3) .
C11 C10 C15 O2 159.2(3) .
C9 C10 C15 O2 -21.2(4) .
