Distinct supramolecular assemblies of Fe(iii) and Ni(ii) complexes constructed from the o-vanillin salicylhydrazone ligand: syntheses, crystal structures, DNA/protein interaction, and antioxidant and cytotoxic activity
Li, Yueqin; Li, Yun; Yang, Zhiwei; Meng, Fantao; Wang, Nana; Zhou, Minya; Xia, Zongbiao; Gong, Qiang; Gao, Qinwei; New Journal of Chemistry 43 (2019) 8024–; doi:10.1039/C8NJ06530F

data_7058341
_publ_section_title
;
 Distinct supramolecular assemblies of Fe(iii) and Ni(ii) complexes
 constructed from the o-vanillin salicylhydrazone ligand: syntheses,
 crystal structures, DNA/protein interaction, and antioxidant and
 cytotoxic activity
;
_journal_issue                   21
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              8024
_journal_paper_doi               10.1039/C8NJ06530F
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C52 H38 N10 Ni2 O6'
_chemical_formula_sum            'C52 H38 N10 Ni2 O6'
_chemical_formula_weight         1016.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2018-11-21
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2018-12-18 deposited with the CCDC.    2019-05-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.135(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2869(8)
_cell_length_b                   21.9321(11)
_cell_length_c                   24.0672(13)
_cell_measurement_reflns_used    9203
_cell_measurement_temperature    296.15
_cell_measurement_theta_max      26.559
_cell_measurement_theta_min      2.259
_cell_volume                     6340.6(6)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII DUO CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_unetI/netI     0.0711
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            38138
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.153
_exptl_absorpt_coefficient_mu    0.640
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5913
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1456 before and 0.0749 after correction.
The Ratio of minimum to maximum transmission is 0.7931.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light yellow'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.065
_exptl_crystal_description       block
_exptl_crystal_F_000             2096
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     633
_refine_ls_number_reflns         11108
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0944P)^2^+5.8717P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.1838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7948
_reflns_number_total             11108
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj06530f2.cif
_cod_data_source_block           20181024njlydx_0m
_cod_depositor_comments
'Adding full bibliography for 7058340--7058341.cif.'
_cod_original_cell_volume        6340.7(6)
_cod_database_code               7058341
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.856
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C16(H16), C18(H18), C0AA(H0AA), C27(H27), C28(H28), C30(H30), C34(H34),
 C38(H38), C40(H40), C41(H41), C42(H42), C45(H45), C47(H47), C48(H48), C50(H50),
  C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59), C61(H61),
 C62(H62), C63(H63), C64(H64), C65(H65), C68(H68), C70(H70), C72(H72), C75(H75),
  C77(H77), C2(H2)
2.b Idealised Me refined as rotating group:
 C76(H76A,H76B,H76C), C83(H83A,H83B,H83C)
;
_olex2_submission_special_instructions 'No special instructions were received'