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_7245802
_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_moiety         'C32 H43 Cl Cu2 N4 O9, Cl O4'
_chemical_formula_sum            'C32 H41 Cl2 Cu2 N4 O13'
_chemical_formula_weight         887.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-03-12 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1340(8)
_cell_length_b                   15.3961(13)
_cell_length_c                   28.660(3)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      48.07
_cell_measurement_theta_min      3.67
_cell_volume                     4030.4(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.1383
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            115086
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        48.804
_diffrn_reflns_theta_max         48.804
_diffrn_reflns_theta_min         2.834
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.872
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.3590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Flack x determined using 1612 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5905
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0909
_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^)+(0.1878P)^2^+5.3333P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2565
_refine_ls_wR_factor_ref         0.2746
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4638
_reflns_number_total             5905
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra05576g2.cif
_cod_data_source_block           210316b_0m_a
_cod_database_code               7245802
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.609
_shelx_estimated_absorpt_t_min   0.493
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2A-H2AD
 0.87 with sigma of 0.01
 Cu2-H2AD
 2.71499 with sigma of 0.02
 C16A-H2AD
 1.932787 with sigma of 0.02
 O5S-O6S \\sim O5S-O8S \\sim O5S-O7S \\sim O6S-O8S \\sim O6S-O7S \\sim O8S-O7S
 with sigma of 0.04
 O1S-O3S \\sim O1S-O4S \\sim O1S-O2S \\sim O3S-O4S \\sim O3S-O2S \\sim O4S-O2S
 with sigma of 0.04
 Cl1-O1S \\sim Cl1-O3S \\sim Cl1-O4S \\sim Cl1-O2S
 with sigma of 0.02
 Cl2-O5S \\sim Cl2-O6S \\sim Cl2-O8S \\sim Cl2-O7S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O6S) \\sim Ueq, Uanis(O7S) \\sim Ueq, Uanis(O8S) \\sim Ueq, Uanis(O5S)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O9S(H9SA,H9SB)
4.b Ternary CH refined with riding coordinates:
 C7(H7), C15(H15), C7A(H7A), C15A(H15A)
4.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B), N1(H1A,H1B), N2(H2A,H2B), C16A(H16C,H16D),
 N1A(H1AA,H1AB), N2A(H2AB,H2AC)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C2A(H2AA), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A),
 C8A(H8AA), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A)
4.e Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C1A(C2A,C3A,C4A,C5A,C6A)
4.f Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              55666
_shelx_fab_checksum              87500
_olex2_submission_special_instructions 'No special instructions were received'