Copper(ii) complexes with benzhydrazone-related ligands: synthesis, structural studies and cytotoxicity assay
Cindrić, Marina; Bjelopetrović, Alen; Pavlović, Gordana; Damjanović, Vladimir; Lovrić, Jasna; Matković-Čalogović, Dubravka; Vrdoljak, Višnja; New J. Chem. 41 (2017) 2425–; doi:10.1039/C6NJ03827A

data_7056011
_publ_section_title
;
 Copper(ii) complexes with benzhydrazone-related ligands: synthesis,
 structural studies and cytotoxicity assay
;
_journal_issue                   6
_journal_name_full               'New J. Chem.'
_journal_page_first              2425
_journal_paper_doi               10.1039/C6NJ03827A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C40 H34 Cu2 N6 O6, 2(H2 O), O'
_chemical_formula_sum            'C40 H38 Cu2 N6 O9'
_chemical_formula_weight         873.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-05 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.427(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.4200(10)
_cell_length_b                   8.0353(4)
_cell_length_c                   19.6932(10)
_cell_measurement_reflns_used    2932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.2050
_cell_measurement_theta_min      4.4240
_cell_volume                     1961.8(2)
_computing_cell_refinement
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.37.33'
_computing_data_collection
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.37.33'
_computing_data_reduction
'CrysAlisPro, Oxford Diffraction Ltd.,Version 1.171.37.33'
_computing_molecular_graphics    'MERCURY 3.7. (CCDC, 2015)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXLS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0331
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            11860
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.998
_diffrn_reflns_theta_min         4.232
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33.
Empirical absorption correction using spherical 
harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       prism
_exptl_crystal_F_000             900
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.956
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     261
_refine_ls_number_reflns         5178
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0665
_refine_ls_R_factor_gt           0.0459
_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/[\s^2^(Fo^2^)+(0.0601P)^2^+0.7741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3993
_reflns_number_total             5178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03827a2.cif
_cod_data_source_block           2py_3H2O
_cod_depositor_comments
'Adding full bibliography for 7056006--7056012.cif.'
_cod_database_code               7056011
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              11315