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_7226688
_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_absolute_configuration R
_chemical_formula_sum            'C68 H72 Cl4 Cu4 N4 O12'
_chemical_formula_weight         1533.25
_chemical_melting_point          429
_chemical_name_systematic        'Complex 1'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/cc143cn8
_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                94.5690(10)
_cell_angle_beta                 101.034(2)
_cell_angle_gamma                98.800(2)
_cell_formula_units_Z            2
_cell_length_a                   13.6590(12)
_cell_length_b                   14.6041(13)
_cell_length_c                   18.4079(16)
_cell_measurement_reflns_used    4535
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.169
_cell_measurement_theta_min      2.264
_cell_volume                     3539.1(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      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0390
_diffrn_reflns_av_unetI/netI     0.1690
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            17897
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        24.995
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         2.466
_exptl_absorpt_coefficient_mu    1.397
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_description       block
_exptl_crystal_F_000             1576
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         2.287
_refine_diff_density_min         -1.726
_refine_diff_density_rms         0.146
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1658
_refine_ls_number_reflns         14996
_refine_ls_number_restraints     5402
_refine_ls_restrained_S_all      0.945
_refine_ls_R_factor_all          0.1947
_refine_ls_R_factor_gt           0.1141
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1672P)^2^+5.3381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2843
_refine_ls_wR_factor_ref         0.3292
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.981
_reflns_Friedel_fraction_max     0.981
_reflns_number_gt                7861
_reflns_number_total             14996
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra17830h2.cif
_cod_data_source_block           140710c
_cod_database_code               7226688
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.739
_shelx_estimated_absorpt_t_max   0.787
_shelx_res_checksum              61089