Synthesis, characterization and anticancer activities of Zn2+, Cu2+, Co2+ and Ni2+ complexes involving chiral amino alcohols
Umar, Q.; Huang, Y.; Nazeer, A.; Yin, H.; Zhang, J. C.; Luo, M.; Meng, X. G.; RSC Advances 12 (2022) 32119–32128; doi:10.1039/D2RA05576G

data_7245800
_publ_section_title
;
 Synthesis, characterization and anticancer activities of Zn2+, Cu2+, Co2+
 and Ni2+ complexes involving chiral amino alcohols
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              32119
_journal_page_last               32128
_journal_paper_doi               10.1039/D2RA05576G
_journal_volume                  12
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_sum            'C24 H32 Cl3 N3 O3 Zn2'
_chemical_formula_weight         647.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2022-03-12 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.457(11)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.264(3)
_cell_length_b                   9.025(3)
_cell_length_c                   15.089(6)
_cell_measurement_reflns_used    2871
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      51.422
_cell_measurement_theta_min      4.861
_cell_volume                     1397.3(8)
_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-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1047
_diffrn_reflns_av_unetI/netI     0.1433
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            12859
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.498
_diffrn_reflns_theta_min         1.985
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5907
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.087
_refine_diff_density_min         -0.738
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5151
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1161
_refine_ls_R_factor_gt           0.0721
_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^)+(0.0931P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1713
_refine_ls_wR_factor_ref         0.1974
_reflns_Friedel_coverage         0.872
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                3512
_reflns_number_total             5151
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra05576g2.cif
_cod_data_source_block           mo_dd21096_0m
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7245800
_shelx_estimated_absorpt_t_min   0.792
_shelx_estimated_absorpt_t_max   0.905
_shelxl_version_number           2013-4
_shelx_res_checksum              83342