Pyrazolate as bridging ligand in stabilization of self-assemble Cu(II) Schiff base complexes: Synthesis, structural investigations, DNA/protein (BSA) binding and growth inhibitory effects on the MCF7, CT-26, MDA-MB-231 cell lines
Zarei, Leila; Asadi, Zahra; Samolova, Erika; Dusek, Michal; Amirghofran, Zahra; Inorganica Chimica Acta 509 (2020) 119674–; doi:10.1016/j.ica.2020.119674

data_1564465
_publ_section_title
;
 Pyrazolate as bridging ligand in stabilization of self-assemble Cu(II)
 Schiff base complexes: Synthesis, structural investigations, DNA/protein
 (BSA) binding and growth inhibitory effects on the MCF7, CT-26,
 MDA-MB-231 cell lines
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119674
_journal_paper_doi               10.1016/j.ica.2020.119674
_journal_volume                  509
_journal_year                    2020
_chemical_absolute_configuration .
_chemical_formula_sum            'C20 H18 Cu2 N4 O3'
_chemical_formula_weight         489.5
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 105.774(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.5391(4)
_cell_length_b                   13.7594(4)
_cell_length_c                   11.0780(3)
_cell_measurement_reflns_used    10292
_cell_measurement_temperature    120.03(10)
_cell_measurement_theta_max      27.92
_cell_measurement_theta_min      3.4
_cell_volume                     1839.32(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_diffrn_ambient_temperature      120.03
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.1783
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.95
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, AtlasS2, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.036
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            23558
_diffrn_reflns_theta_full        27.56
_diffrn_reflns_theta_max         28.16
_diffrn_reflns_theta_min         2.96
_diffrn_source                   'fine-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    2.344
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.7676
_exptl_crystal_description       block
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.251
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.145
_refine_diff_density_max         0.38
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.60
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    72
_refine_ls_number_parameters     262
_refine_ls_number_reflns         4275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.0020
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0610
_reflns_number_gt                3602
_reflns_number_total             4275
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            ICA-2020-509-119674.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the built-in table derived from the CIF
Core dictionary named 'cif_core.dic' version 2.4.5 last updated on
2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_database_code               1564465