Significant differences in the biological activity of mononuclear Cu(ii) and Ni(ii) complexes with the polyquinolinyl ligand
Li, Jun-Ling; Jiang, Lin; Wang, Bi-Wei; Tian, Jin-Lei; Gu, Wen; Liu, Xin; Yan, Shi-Ping; New J. Chem. 39 (2015) 529–; doi:10.1039/C4NJ00876F

data_7054513
_publ_section_title
;
 Significant differences in the biological activity of mononuclear Cu(ii)
 and Ni(ii) complexes with the polyquinolinyl ligand
;
_journal_issue                   1
_journal_name_full               'New J. Chem.'
_journal_page_first              529
_journal_paper_doi               10.1039/C4NJ00876F
_journal_volume                  39
_journal_year                    2015
_chemical_formula_sum            'C29 H33 N3 Ni O7 S'
_chemical_formula_weight         626.35
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 96.14(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.759(3)
_cell_length_b                   13.805(3)
_cell_length_c                   14.772(3)
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      54.96809
_cell_measurement_theta_min      6.169141
_cell_volume                     2992.5(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_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      113(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'fine-focus sealed tube'
_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  0.0728
_diffrn_reflns_av_unetI/netI     0.0384
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            29820
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3251
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1312
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_platon_squeeze_details
;
;
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     381
_refine_ls_number_reflns         5253
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0496
_refine_ls_R_factor_gt           0.0448
_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^)+(0.0592P)^2^+2.3124P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1066
_reflns_number_gt                4685
_reflns_number_total             5253
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj00876f2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7054512--7054513.cif.'
_cod_original_cell_volume        2992.4(11)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7054513