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_7054089
_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            'C21 H24 Cu2 N6 O8'
_chemical_formula_weight         615.54
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6799(4)
_cell_length_b                   9.7018(2)
_cell_length_c                   10.27770(10)
_cell_measurement_temperature    296(2)
_cell_volume                     2361.17(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0330
_diffrn_reflns_av_sigmaI/netI    0.0571
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10562
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    1.862
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.7549
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.069
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.030(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4779
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0372
_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
[0.00000+1.00000exp(0.16(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.3484*P+(0.0325P)^2^+0.0000sin\q/\l]
where P = 0.33333Fo^2^ + 0.66667Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0786
_refine_ls_wR_factor_ref         0.0870
_reflns_number_gt                3734
_reflns_number_total             4779
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2nj40397h.txt
_cod_data_source_block           new
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorhomic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               7054089