Syntheses and structures of bicopper(II) complexes bridged by N-(5-chloro-2-hydroxyphenyl)-N'-[3-(dimethylamino)propyl]oxamide: Cytotoxic activities, and reactivities towards DNA and protein
Xiao-Wen Lia; Yan-Tuan Lia; Zhi-Yong Wub; Cui-Wei Yan; Inorganica Chimica Acta 390 (2012) 190–198; doi:10.1016/j.ica.2012.04.032

data_1512420
_publ_contact_author_address
; 
      Marine Drug & Food Institute 
      Ocean University of China 
      266003, Qingdao  
      P. R. China                                
;
_publ_contact_author_email       yantuanli@ouc.edu.cn
_publ_contact_author_name        'Prof. Yan-tuan Li'
_publ_contact_author_phone       '86 0532 82031695'
_publ_section_title
;
 Syntheses and structures of bicopper(II) complexes bridged by
 N-(5-chloro-2-hydroxyphenyl)-N'-[3-(dimethylamino)propyl]oxamide:
 Cytotoxic activities, and reactivities towards DNA and protein
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              190
_journal_page_last               198
_journal_paper_doi               10.1016/j.ica.2012.04.032
_journal_volume                  390
_journal_year                    2012
_chemical_formula_sum            'C9.75 H12.5 Cl Cu N3.5 O4.5 S'
_chemical_formula_weight         381.78
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2010-4-12
_audit_creation_method
'from SHELXL97 CIF and IUCr SHELXL97-template'
_audit_update_record             '   ?  '
_cell_angle_alpha                76.473(3)
_cell_angle_beta                 77.100(3)
_cell_angle_gamma                69.452(3)
_cell_formula_units_Z            4
_cell_length_a                   10.2429(4)
_cell_length_b                   12.1652(5)
_cell_length_c                   12.6211(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1414.46(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0799
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13292
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.902
_exptl_absorpt_correction_T_max  0.9278
_exptl_absorpt_correction_T_min  0.4498
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.793
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             774
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.523
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         6458
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1096
_refine_ls_R_factor_gt           0.0452
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0525P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.1171
_reflns_number_gt                3713
_reflns_number_total             6458
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2012-390-190-198-2.cif
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C9.75 H12.50 Cl Cu N3.50 O4.50 S'
_cod_database_code               1512420