Synthesis, crystal structures, molecular docking, in vitro cytotoxicity studies of two new copper(II) complexes: special emphasis on their binding to HSA
Shen, Fang; Liu, Ya-Xian; Li, Shu-Min; Jiang, Chi-Kun; Wang, Bing-Feng; Xiong, Yahong; Mao, Zong-Wan; Le, Xue-Yi; New J. Chem. 41 (2017) 12429–12441; doi:10.1039/C7NJ02351K

data_7056589
_publ_section_title
;
 Synthesis, crystal structures, molecular docking, in vitro cytotoxicity
 studies of two new copper(II) complexes: special emphasis on their
 binding to HSA
;
_journal_issue                   21
_journal_name_full               'New J. Chem.'
_journal_page_first              12429
_journal_page_last               12441
_journal_paper_doi               10.1039/C7NJ02351K
_journal_volume                  41
_journal_year                    2017
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C17 H18 Cl Cu N7 O2, 2(H2 O)'
_chemical_formula_sum            'C17 H22 Cl Cu N7 O4'
_chemical_formula_weight         487.40
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-01 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                83.139(2)
_cell_angle_beta                 76.475(2)
_cell_angle_gamma                70.908(3)
_cell_formula_units_Z            6
_cell_length_a                   11.4620(3)
_cell_length_b                   13.0187(5)
_cell_length_c                   21.6957(4)
_cell_measurement_reflns_used    20847
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.3570
_cell_measurement_theta_min      2.4910
_cell_volume                     2971.27(16)
_computing_cell_refinement
; 
'Thu Jun 11 01:57:40 2015' 
;
_computing_data_collection
; 
'Thu Jun 11 01:57:40 2015' 
;
_computing_data_reduction
; 
'Thu Jun 11 01:57:40 2015' 
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.5058
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Atlas, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            36435
_diffrn_reflns_point_group_measured_fraction_full 0.921
_diffrn_reflns_point_group_measured_fraction_max 0.914
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         2.427
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.279
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88650
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
'Thu Jun 11 01:57:40 2015' 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       block
_exptl_crystal_F_000             1506
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.220
_refine_diff_density_max         0.409
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details
; 
 Flack x determined using 7981 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.004(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1606
_refine_ls_number_reflns         21320
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0276
_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^)+(0.0278P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0620
_refine_ls_wR_factor_ref         0.0644
_reflns_Friedel_coverage         0.829
_reflns_Friedel_fraction_full    0.842
_reflns_Friedel_fraction_max     0.828
_reflns_number_gt                19503
_reflns_number_total             21320
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02351k1.cif
_cod_data_source_block           06106a
_cod_database_code               7056589
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.663
_shelx_estimated_absorpt_t_max   0.766
_shelx_res_checksum              97128