Copper(ii) complexes with 4-acyl pyrazolone derivatives and diimine coligands: synthesis, structural characterization, DNA binding and antitumor activity
Wang, Jun; Xu, Guan-Cheng; Zhang, Yan-Ping; Luo, Hua-Ying; Li, Jin-Yao; Zhang, Li; Jia, Dian-Zeng; New Journal of Chemistry 43 (2019) 2529–; doi:10.1039/C8NJ02695E

data_7058091
_publ_section_title
;
 Copper(ii) complexes with 4-acyl pyrazolone derivatives and diimine
 coligands: synthesis, structural characterization, DNA binding and
 antitumor activity
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2529
_journal_paper_doi               10.1039/C8NJ02695E
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C39 H26 Cl3 Cu F N8 O3'
_chemical_formula_weight         843.58
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-08 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                66.063(7)
_cell_angle_beta                 82.774(5)
_cell_angle_gamma                86.174(6)
_cell_formula_units_Z            2
_cell_length_a                   9.6433(6)
_cell_length_b                   13.9637(10)
_cell_length_c                   14.9574(10)
_cell_measurement_reflns_used    6268
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.2910
_cell_measurement_theta_min      4.6120
_cell_volume                     1826.0(2)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  bruker-CCD
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9793
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.097
_diffrn_reflns_theta_max         66.097
_diffrn_reflns_theta_min         3.252
_exptl_absorpt_coefficient_mu    3.341
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_description       block
_exptl_crystal_F_000             858
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.802
_refine_diff_density_min         -1.086
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     498
_refine_ls_number_reflns         6300
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0603
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1290P)^2^+1.0551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1671
_refine_ls_wR_factor_ref         0.1724
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5806
_reflns_number_total             6300
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02695e2.cif
_cod_data_source_block           qq
_cod_depositor_comments
'Adding full bibliography for 7058088--7058091.cif.'
_cod_database_code               7058091
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.527
_shelx_estimated_absorpt_t_max   0.555
_shelx_res_checksum              39883
_shelx_hkl_checksum              46102