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_7056588
_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         'C13 H18 Cl Cu N7 O2 S, 0.5(H2 O)'
_chemical_formula_sum            'C13 H19 Cl Cu N7 O2.5 S'
_chemical_formula_weight         444.40
_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
;
2017-06-29 deposited with the CCDC.
2017-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                74.386(2)
_cell_angle_beta                 69.643(2)
_cell_angle_gamma                74.148(2)
_cell_formula_units_Z            4
_cell_length_a                   11.5443(3)
_cell_length_b                   11.6413(3)
_cell_length_c                   15.0137(4)
_cell_measurement_reflns_used    23381
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      73.8570
_cell_measurement_theta_min      4.1410
_cell_volume                     1785.50(9)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 5.2913
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27868
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.898
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.112
_diffrn_reflns_theta_min         4.023
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    4.443
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28434
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_description       block
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.330
_exptl_crystal_size_min          0.240
_refine_diff_density_max         0.709
_refine_diff_density_min         -0.726
_refine_diff_density_rms         0.079
_refine_ls_abs_structure_details
; 
 Flack x determined using 5597 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.076(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         13089
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0356
_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^)+(0.0695P)^2^+0.6603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1001
_reflns_Friedel_coverage         0.834
_reflns_Friedel_fraction_full    0.862
_reflns_Friedel_fraction_max     0.817
_reflns_number_gt                12893
_reflns_number_total             13089
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj02351k1.cif
_cod_data_source_block           1608173
_cod_original_formula_sum        'C13 H19 Cl Cu N7 O2.50 S'
_cod_database_code               7056588
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.263
_shelx_estimated_absorpt_t_max   0.415
_shelx_res_checksum              54420