Syntheses and structures of tetracopper(ii) complexes with an N-benzoate-N′-[3-(2-hydroxylethylammino)propyl]oxamide ligand: reactivity towards DNA, cytotoxic and antimicrobial activities
Li, Xin; Li, Xue-Jie; Li, Yan-Tuan; Wu, Zhi-Yong; Yan, Cui-Wei; New Journal of Chemistry 36 (2012) 2472–; doi:10.1039/c2nj40682a

data_7052966
_publ_section_title
;
 Syntheses and structures of tetracopper(ii) complexes with an
 N-benzoate-N&#x2032;-[3-(2-hydroxylethylammino)propyl]oxamide ligand:
 reactivity towards DNA, cytotoxic and antimicrobial activities
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2472
_journal_paper_doi               10.1039/c2nj40682a
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C22 H26 Cl Cu2 N5 O10 S2'
_chemical_formula_weight         747.13
_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_method           SHELXL-97
_cell_angle_alpha                103.236(3)
_cell_angle_beta                 101.213(3)
_cell_angle_gamma                117.145(2)
_cell_formula_units_Z            2
_cell_length_a                   11.8016(15)
_cell_length_b                   11.8840(14)
_cell_length_c                   12.652(3)
_cell_measurement_temperature    296(2)
_cell_volume                     1442.6(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7415
_diffrn_reflns_theta_full        25.51
_diffrn_reflns_theta_max         25.51
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.9487
_exptl_absorpt_correction_T_min  0.7407
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.460
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5287
_refine_ls_number_restraints     38
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1297
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0647P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1525
_reflns_number_gt                2890
_reflns_number_total             5287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40682a.txt
_cod_data_source_block           a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7052966