#------------------------------------------------------------------------------
#$Date: 2019-11-17 14:24:51 +0200 (Sun, 17 Nov 2019) $
#$Revision: 230489 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/76/7057632.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_7057632
loop_
_publ_author_name
'Viqueira, Joaquín'
'Durán, María L.'
'García-Vázquez, José A.'
'Castro, Jesús'
'Platas-Iglesias, Carlos'
'Esteban-Gómez, David'
'Alzuet-Piña, Gloria'
'Moldes, Angeles'
'Nascimento, Otaciro R.'
_publ_section_title
;
 Modulating the DNA cleavage ability of copper(ii) Schiff bases through
 ternary complex formation
;
_journal_issue                   18
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              15170
_journal_paper_doi               10.1039/C8NJ03292K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_sum            'C27 H24 Cu N3 O4 S'
_chemical_formula_weight         550.09
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2018-03-09 deposited with the CCDC.
2018-08-09 downloaded from the CCDC.
;
_cell_angle_alpha                101.339(11)
_cell_angle_beta                 100.351(10)
_cell_angle_gamma                110.211(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1259(18)
_cell_length_b                   10.853(2)
_cell_length_c                   13.207(2)
_cell_measurement_reflns_used    1976
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.33
_cell_measurement_theta_min      2.26
_cell_volume                     1159.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0810
_diffrn_reflns_av_unetI/netI     0.0958
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            20306
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.021
_diffrn_reflns_theta_min         1.633
_exptl_absorpt_coefficient_mu    1.074
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_description       Plate
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.469
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0925
_refine_ls_R_factor_gt           0.0503
_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)+(0.0542P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0999
_refine_ls_wR_factor_ref         0.1138
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3128
_reflns_number_total             4535
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8nj03292k2.cif
_cod_data_source_block           3md
_cod_depositor_comments
'Adding full bibliography for 7057629--7057635.cif.'
_cod_original_cell_volume        1159.1(4)
_cod_database_code               7057632
_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.
;
_shelxl_version_number           2014/6
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
Cu Cu 0.42320(5) 0.16064(5) 0.68722(4) 0.01415(16) Uani 1 1 d . .
N11 N 0.2739(3) 0.0642(3) 0.5458(3) 0.0156(7) Uani 1 1 d . .
N12 N 0.3129(3) 0.2897(3) 0.6882(2) 0.0148(7) Uani 1 1 d . .
S S 0.22772(11) 0.30665(10) 0.78355(8) 0.0143(2) Uani 1 1 d . .
O1 O 0.0551(3) 0.2249(3) 0.7488(2) 0.0179(6) Uani 1 1 d . .
O2 O 0.3217(3) 0.2865(3) 0.8741(2) 0.0186(6) Uani 1 1 d . .
O3 O 0.4752(3) 0.0103(3) 0.6982(2) 0.0194(6) Uani 1 1 d . .
O4 O 0.6175(3) -0.1462(3) 0.7470(2) 0.0227(7) Uani 1 1 d . .
C11 C 0.4398(4) -0.1016(4) 0.6227(3) 0.0161(9) Uani 1 1 d . .
C12 C 0.5119(4) -0.1935(4) 0.6461(3) 0.0185(9) Uani 1 1 d . .
C13 C 0.4774(5) -0.3148(4) 0.5719(3) 0.0219(10) Uani 1 1 d . .
H13 H 0.5236 -0.3763 0.5901 0.026 Uiso 1 1 calc R U
C14 C 0.3736(5) -0.3483(4) 0.4688(3) 0.0245(10) Uani 1 1 d . .
H14 H 0.3517 -0.4312 0.4171 0.029 Uiso 1 1 calc R U
C15 C 0.3051(4) -0.2610(4) 0.4439(3) 0.0189(9) Uani 1 1 d . .
H15 H 0.2355 -0.2837 0.3742 0.023 Uiso 1 1 calc R U
C16 C 0.3354(4) -0.1369(4) 0.5199(3) 0.0158(9) Uani 1 1 d . .
C17 C 0.7037(5) -0.2263(4) 0.7771(3) 0.0232(10) Uani 1 1 d . .
H17A H 0.7539 -0.2523 0.7204 0.028 Uiso 1 1 calc R U
H17B H 0.6293 -0.3108 0.7880 0.028 Uiso 1 1 calc R U
C18 C 0.8319(5) -0.1403(5) 0.8794(4) 0.0316(11) Uani 1 1 d . .
H18A H 0.9009 -0.0546 0.8687 0.047 Uiso 1 1 calc R U
H18B H 0.8982 -0.1902 0.9004 0.047 Uiso 1 1 calc R U
H18C H 0.7804 -0.1200 0.9360 0.047 Uiso 1 1 calc R U
C19 C 0.2558(4) -0.0530(4) 0.4877(3) 0.0157(9) Uani 1 1 d . .
H19 H 0.1837 -0.0861 0.4178 0.019 Uiso 1 1 calc R U
C110 C 0.1860(4) 0.1401(4) 0.5077(3) 0.0137(8) Uani 1 1 d . .
C111 C 0.0809(4) 0.1021(4) 0.4063(3) 0.0166(9) Uani 1 1 d . .
H111 H 0.0600 0.0180 0.3564 0.020 Uiso 1 1 calc R U
C112 C 0.0068(4) 0.1866(4) 0.3782(3) 0.0186(9) Uani 1 1 d . .
H112 H -0.0696 0.1585 0.3103 0.022 Uiso 1 1 calc R U
C113 C 0.0438(4) 0.3112(4) 0.4484(3) 0.0193(9) Uani 1 1 d . .
H113 H -0.0030 0.3711 0.4275 0.023 Uiso 1 1 calc R U
C114 C 0.1485(4) 0.3505(4) 0.5494(3) 0.0175(9) Uani 1 1 d . .
H114 H 0.1754 0.4382 0.5964 0.021 Uiso 1 1 calc R U
C115 C 0.2146(4) 0.2629(4) 0.5826(3) 0.0132(8) Uani 1 1 d . .
C116 C 0.2479(4) 0.4794(4) 0.8220(3) 0.0150(9) Uani 1 1 d . .
C117 C 0.1212(4) 0.5142(4) 0.7801(3) 0.0157(9) Uani 1 1 d . .
H117 H 0.0234 0.4455 0.7324 0.019 Uiso 1 1 calc R U
C118 C 0.1383(4) 0.6480(4) 0.8080(3) 0.0179(9) Uani 1 1 d . .
H118 H 0.0515 0.6709 0.7787 0.021 Uiso 1 1 calc R U
C119 C 0.2795(5) 0.7512(4) 0.8780(3) 0.0185(9) Uani 1 1 d . .
C120 C 0.4028(4) 0.7135(4) 0.9219(3) 0.0186(9) Uani 1 1 d . .
H120 H 0.4992 0.7817 0.9714 0.022 Uiso 1 1 calc R U
C121 C 0.3881(4) 0.5799(4) 0.8953(3) 0.0163(9) Uani 1 1 d . .
H121 H 0.4731 0.5564 0.9267 0.020 Uiso 1 1 calc R U
C122 C 0.2984(5) 0.8978(4) 0.9066(4) 0.0249(10) Uani 1 1 d . .
H12A H 0.3467 0.9390 0.9840 0.037 Uiso 1 1 calc R U
H12B H 0.1919 0.9021 0.8867 0.037 Uiso 1 1 calc R U
H12C H 0.3691 0.9481 0.8679 0.037 Uiso 1 1 calc R U
N21 N 0.6294(3) 0.2817(3) 0.8037(3) 0.0156(7) Uani 1 1 d . .
C21 C 0.7361(4) 0.2327(4) 0.8448(3) 0.0174(9) Uani 1 1 d . .
H21 H 0.7111 0.1376 0.8204 0.021 Uiso 1 1 calc R U
C22 C 0.8806(4) 0.3154(4) 0.9211(3) 0.0151(9) Uani 1 1 d . .
H22 H 0.9522 0.2760 0.9477 0.018 Uiso 1 1 calc R U
C23 C 0.9224(4) 0.4533(4) 0.9589(3) 0.0127(8) Uani 1 1 d . .
C24 C 0.8092(4) 0.5030(4) 0.9169(3) 0.0168(9) Uani 1 1 d . .
H24 H 0.8291 0.5971 0.9418 0.020 Uiso 1 1 calc R U
C25 C 0.6698(4) 0.4154(4) 0.8400(3) 0.0167(9) Uani 1 1 d . .
H25 H 0.5974 0.4525 0.8108 0.020 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'
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'
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_3
O3 Cu N11 92.84(12) .
O3 Cu N12 163.46(12) .
N11 Cu N12 84.65(13) .
O3 Cu N21 88.59(12) .
N11 Cu N21 160.66(12) .
N12 Cu N21 99.18(12) .
C19 N11 C110 121.4(3) .
C19 N11 Cu 125.8(3) .
C110 N11 Cu 112.8(2) .
C115 N12 S 115.9(2) .
C115 N12 Cu 109.4(2) .
S N12 Cu 115.57(17) .
O2 S O1 117.51(16) .
O2 S N12 106.84(15) .
O1 S N12 112.07(16) .
O2 S C116 106.37(17) .
O1 S C116 105.64(16) .
N12 S C116 107.93(17) .
C11 O3 Cu 128.0(2) .
C12 O4 C17 118.0(3) .
O3 C11 C16 124.3(3) .
O3 C11 C12 117.9(3) .
C16 C11 C12 117.8(4) .
C13 C12 O4 125.7(3) .
C13 C12 C11 121.3(4) .
O4 C12 C11 113.0(3) .
C12 C13 C14 120.2(4) .
C15 C14 C13 119.6(4) .
C14 C15 C16 121.2(4) .
C11 C16 C15 119.8(3) .
C11 C16 C19 122.7(4) .
C15 C16 C19 117.5(3) .
O4 C17 C18 107.1(3) .
N11 C19 C16 125.3(4) .
C111 C110 C115 120.2(3) .
C111 C110 N11 125.7(4) .
C115 C110 N11 114.1(3) .
C112 C111 C110 120.0(4) .
C113 C112 C111 119.8(4) .
C112 C113 C114 120.7(4) .
C113 C114 C115 120.5(4) .
C114 C115 C110 118.3(3) .
C114 C115 N12 124.5(4) .
C110 C115 N12 117.2(3) .
C121 C116 C117 119.6(4) .
C121 C116 S 120.6(3) .
C117 C116 S 119.8(3) .
C118 C117 C116 119.7(4) .
C117 C118 C119 121.7(4) .
C118 C119 C120 117.7(4) .
C118 C119 C122 121.4(3) .
C120 C119 C122 120.9(4) .
C121 C120 C119 121.5(4) .
C120 C121 C116 119.7(3) .
C25 N21 C21 116.5(3) .
C25 N21 Cu 121.4(2) .
C21 N21 Cu 122.0(3) .
N21 C21 C22 122.6(4) .
C23 C22 C21 121.1(3) .
C22 C23 C24 115.9(3) .
C22 C23 C23 123.0(4) 2_767
C24 C23 C23 121.1(4) 2_767
C25 C24 C23 119.7(4) .
N21 C25 C24 124.2(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu O3 1.874(3) .
Cu N11 1.942(3) .
Cu N12 1.987(3) .
Cu N21 2.023(3) .
N11 C19 1.288(5) .
N11 C110 1.432(4) .
N12 C115 1.429(5) .
N12 S 1.607(3) .
S O2 1.441(3) .
S O1 1.447(3) .
S C116 1.777(4) .
O3 C11 1.307(4) .
O4 C12 1.377(5) .
O4 C17 1.425(4) .
C11 C16 1.406(5) .
C11 C12 1.423(5) .
C12 C13 1.374(6) .
C13 C14 1.409(6) .
C14 C15 1.362(5) .
C15 C16 1.417(5) .
C16 C19 1.428(5) .
C17 C18 1.499(6) .
C110 C111 1.389(5) .
C110 C115 1.404(5) .
C111 C112 1.381(5) .
C112 C113 1.372(6) .
C113 C114 1.381(5) .
C114 C115 1.389(5) .
C116 C121 1.392(5) .
C116 C117 1.393(5) .
C117 C118 1.372(5) .
C118 C119 1.391(5) .
C119 C120 1.395(5) .
C119 C122 1.502(5) .
C120 C121 1.375(5) .
N21 C25 1.328(5) .
N21 C21 1.344(4) .
C21 C22 1.382(5) .
C22 C23 1.370(5) .
C23 C24 1.401(5) .
C23 C23 1.494(7) 2_767
C24 C25 1.369(5) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C19 H19 O1 0.95 2.56 3.486(5) 164.3 2_556
C111 H111 O1 0.95 2.47 3.394(5) 163.9 2_556
