Syntheses and structures of new dicopper(ii) complexes bridged by N-(2-hydroxyphenyl)-N′-(3-aminopropyl)oxamide: DNA-binding properties and cytotoxic activities
He, Fang-Hong; Tao, Lin; Li, Xiao-Wen; Li, Yan-Tuan; Wu, Zhi-Yong; Yan, Cui-Wei; New Journal of Chemistry 36 (2012) 2078–; doi:10.1039/c2nj40397h

data_7054087
_publ_section_title
;
 Syntheses and structures of new dicopper(ii) complexes bridged by
 N-(2-hydroxyphenyl)-N&#x2032;-(3-aminopropyl)oxamide: DNA-binding
 properties and cytotoxic activities
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2078
_journal_paper_doi               10.1039/c2nj40397h
_journal_volume                  36
_journal_year                    2012
_chemical_formula_sum            'C23 H26 Cl Cu2 N5 O10'
_chemical_formula_weight         695.02
_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                79.1190(10)
_cell_angle_beta                 71.6090(10)
_cell_angle_gamma                64.3420(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2352(2)
_cell_length_b                   11.7803(2)
_cell_length_c                   12.9715(2)
_cell_measurement_temperature    296(2)
_cell_volume                     1335.31(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0246
_diffrn_reflns_av_sigmaI/netI    0.0369
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10326
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    1.759
_exptl_absorpt_correction_T_max  0.9172
_exptl_absorpt_correction_T_min  0.8167
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.152
_refine_diff_density_min         -0.277
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         4814
_refine_ls_number_restraints     73
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0698
_refine_ls_R_factor_gt           0.0446
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[0.00000+1.00000exp(0.12(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+1.0560*P+(0.0597P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1237
_reflns_number_gt                3453
_reflns_number_total             4814
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40397h.txt
_cod_data_source_block           a25
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/automatic-downloads/retrospective/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054087