Synthesis of two potential anticancer copper(ii) complex drugs: their crystal structure, human serum albumin/DNA binding and anticancer mechanism
Hu, Kun; Li, Feiyan; Zhang, Zhong; Liang, Fupei; New J. Chem. 41 (2017) 2062–; doi:10.1039/C6NJ02483A

data_7055953
_publ_section_title
;
 Synthesis of two potential anticancer copper(ii) complex drugs: their
 crystal structure, human serum albumin/DNA binding and anticancer
 mechanism
;
_journal_issue                   5
_journal_name_full               'New J. Chem.'
_journal_page_first              2062
_journal_paper_doi               10.1039/C6NJ02483A
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C18 H15 Cu N5 O8'
_chemical_formula_sum            'C18 H15 Cu N5 O8'
_chemical_formula_weight         492.89
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-10-19 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.537(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0651(14)
_cell_length_b                   12.3010(17)
_cell_length_c                   16.281(2)
_cell_measurement_reflns_used    6871
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      2.32
_cell_measurement_theta_min      25.89
_cell_volume                     2011.9(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0235
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19824
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    1.144
_exptl_absorpt_correction_T_max  0.8749
_exptl_absorpt_correction_T_min  0.6513
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.054
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4114
_refine_ls_number_restraints     90
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0321
_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^)+(0.0504P)^2^+0.6551P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0934
_reflns_number_gt                3366
_reflns_number_total             4114
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6nj02483a2.cif
_cod_data_source_block           5-3
_cod_depositor_comments
'Adding full bibliography for 7055953--7055954.cif.'
_cod_original_cell_volume        2012.0(5)
_cod_database_code               7055953