Bifunctional tetrazole–carboxylate ligand based Zn(ii) complexes: synthesis and their excellent potential anticancer properties
Tan, Li-Tao; Shen, Ting-Xiao; Jiang, Jing-Yi; Zhong, Yu-Jie; Lin, Fang-Qi; Xue, Hong; Yao, Yu-Xin; Jiang, Xin; Shen, Lei; He, Xin; RSC Advances 12 (2022) 33808–33815; doi:10.1039/D2RA04768C

data_7245920
_publ_section_title
;
 Bifunctional tetrazole--carboxylate ligand based Zn(ii) complexes:
 synthesis and their excellent potential anticancer properties
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              33808
_journal_page_last               33815
_journal_paper_doi               10.1039/D2RA04768C
_journal_volume                  12
_journal_year                    2022
_chemical_formula_moiety         'C16 H16 N10 O6 Zn, 2(H2 O)'
_chemical_formula_sum            'C16 H20 N10 O8 Zn'
_chemical_formula_weight         545.81
_space_group_IT_number           2
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/cc119v5c
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-09-23 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                64.51(3)
_cell_angle_beta                 72.84(3)
_cell_angle_gamma                79.91(3)
_cell_formula_units_Z            1
_cell_length_a                   7.1354(14)
_cell_length_b                   9.3422(19)
_cell_length_c                   10.662(2)
_cell_measurement_temperature    291(2)
_cell_volume                     612.0(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6435
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    1.064
_exptl_absorpt_correction_T_max  0.8154
_exptl_absorpt_correction_T_min  0.7843
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.396
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         2794
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      0.996
_refine_ls_R_factor_all          0.0635
_refine_ls_R_factor_gt           0.0496
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1339
_refine_ls_wR_factor_ref         0.1432
_reflns_number_gt                2347
_reflns_number_total             2794
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2ra04768c2.cif
_cod_data_source_block           t
_cod_original_cell_volume        612.0(2)
_cod_database_code               7245920