Synthesis and structure of new dicopper(ii) complexes bridged by asymmetric N,N′-bis(substituted)oxamides: in vitro anticancer activity and molecular docking studies based on bio-macromolecular interaction
Zheng, Kang; Jiang, Liu; Li, Yan-Tuan; Wu, Zhi-Yong; Yan, Cui-Wei; RSC Adv. 5 (2015) 51730–; doi:10.1039/C5RA06357D

data_7220761
_publ_section_title
;
 Synthesis and structure of new dicopper(ii) complexes bridged by
 asymmetric N,N&#x2032;-bis(substituted)oxamides: in vitro anticancer
 activity and molecular docking studies based on bio-macromolecular
 interaction
;
_journal_issue                   64
_journal_name_full               'RSC Adv.'
_journal_page_first              51730
_journal_paper_doi               10.1039/C5RA06357D
_journal_volume                  5
_journal_year                    2015
_chemical_formula_sum            'C22 H29 Cl2 Cu2 N5 O7'
_chemical_formula_weight         673.48
_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
_audit_update_record
;
2014-07-29 deposited with the CCDC.
2015-06-03 downloaded from the CCDC.
;
_cell_angle_alpha                85.9120(10)
_cell_angle_beta                 74.6800(10)
_cell_angle_gamma                71.0260(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9647(8)
_cell_length_b                   11.4494(9)
_cell_length_c                   11.6578(9)
_cell_measurement_temperature    296(2)
_cell_volume                     1334.64(18)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    XP
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0235
_diffrn_reflns_av_sigmaI/netI    0.0589
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6998
_diffrn_reflns_theta_full        26.14
_diffrn_reflns_theta_max         26.14
_diffrn_reflns_theta_min         1.81
_exptl_absorpt_coefficient_mu    1.845
_exptl_absorpt_correction_T_max  0.8817
_exptl_absorpt_correction_T_min  0.5484
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.676
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethanol'
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.419
_refine_diff_density_min         -0.378
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     368
_refine_ls_number_reflns         5168
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0714
_refine_ls_R_factor_gt           0.0459
_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^)+(0.0457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0943
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                3721
_reflns_number_total             5168
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c5ra06357d1.cif
_cod_data_source_block           a26
_cod_database_code               7220761