Two Chiral Alkanolamine Schiff base Cu (II) Complexes as Potential Anticancer Agents: Synthesis, Structure, DNA/protein Interactions and Cytotoxic Activity
Niu, Meiju; Li, Zhen; Li, Xiao; Huang, Xianqiang; RSC Adv.  (2016) –; doi:10.1039/C6RA17830H

data_7226689
_publ_section_title
;
 Two Chiral Alkanolamine Schiff base Cu (II) Complexes as Potential
 Anticancer Agents: Synthesis, Structure, DNA/protein Interactions and
 Cytotoxic Activity
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA17830H
_journal_year                    2016
_chemical_formula_sum            'C68 H72 Cl4 Cu4 N4 O12'
_chemical_formula_weight         1533.25
_chemical_melting_point          427
_chemical_name_systematic        'Complex 2'
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc143cp9
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-09-27 deposited with the CCDC.
2016-09-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.779(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   23.210(2)
_cell_length_b                   14.8103(12)
_cell_length_c                   11.4882(9)
_cell_measurement_reflns_used    734
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17.0660
_cell_measurement_theta_min      3.1750
_cell_volume                     3613.8(5)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1086
_diffrn_reflns_av_unetI/netI     0.2336
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6617
_diffrn_reflns_point_group_measured_fraction_full 0.831
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_theta_full        25.018
_diffrn_reflns_theta_max         25.018
_diffrn_reflns_theta_min         2.840
_exptl_absorpt_coefficient_mu    1.368
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 516 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     367
_refine_ls_number_reflns         5329
_refine_ls_number_restraints     51
_refine_ls_restrained_S_all      0.840
_refine_ls_R_factor_all          0.1748
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[\s^2^(Fo^2^)] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1621
_reflns_Friedel_coverage         0.615
_reflns_Friedel_fraction_full    0.661
_reflns_Friedel_fraction_max     0.660
_reflns_number_gt                2236
_reflns_number_total             5329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra17830h2.cif
_cod_data_source_block           140412a
_cod_database_code               7226689
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.572
_shelx_estimated_absorpt_t_max   0.832
_shelx_res_checksum              37408