Binuclear Schiff base copper(II) complexes: Syntheses, crystal structures, HSA interaction and anti-cancer properties
Jiang, Shengshi; Ni, Honghui; Liu, Fen; Gu, Shanshan; Yu, Ping; Gou, Yi; Inorganica Chimica Acta 499 (2020) 119186–; doi:10.1016/j.ica.2019.119186

data_1565688
_publ_section_title
;
 Binuclear Schiff base copper(II) complexes: Syntheses, crystal
 structures, HSA interaction and anti-cancer properties
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119186
_journal_paper_doi               10.1016/j.ica.2019.119186
_journal_volume                  499
_journal_year                    2020
_chemical_formula_moiety         'C30 H28 Cl2 Cu2 N4 O6, 2(N O3)'
_chemical_formula_sum            'C30 H28 Cl2 Cu2 N6 O12'
_chemical_formula_weight         862.58
_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     iterative
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                102.591(3)
_cell_angle_beta                 95.889(2)
_cell_angle_gamma                98.472(2)
_cell_formula_units_Z            1
_cell_length_a                   7.4839(13)
_cell_length_b                   10.6238(18)
_cell_length_c                   11.0673(19)
_cell_measurement_reflns_used    5348
_cell_measurement_temperature    293
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.41
_cell_volume                     841.1(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10544
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.90
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.496
_exptl_crystal_colour            'dark blue'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             438
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.318
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3857
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0292
_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/[\s^2^(Fo^2^)+(0.0435P)^2^+0.3138P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                3406
_reflns_number_total             3857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2020-499-119186.cif
_cod_data_source_block           gy283
_cod_database_code               1565688
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H1 of N1
 At 1.5 times of:
  All C(H,H,H) groups, H3 of N3
2. Restrained distances
 O3-H3
 0.85 with sigma of 0.01
 C15-H3
 1.903 with sigma of 0.02
3.a Aromatic/amide H refined with riding coordinates:
 N1(H1), C6(H6), C10(H10), C13(H13), C3(H3A), C4(H4), C8(H8), C5(H5), C2(H2),
 C12(H12)
3.b Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C)
;