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_7245921
_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         'C30 H23 N15 O7 Zn, C H4 O, 4(H2 O)'
_chemical_formula_sum            'C31 H35 N15 O12 Zn'
_chemical_formula_weight         875.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2022-05-06 deposited with the CCDC.	2022-11-07 downloaded from the CCDC.
;
_cell_angle_alpha                78.57(3)
_cell_angle_beta                 73.87(3)
_cell_angle_gamma                80.02(3)
_cell_formula_units_Z            2
_cell_length_a                   10.823(2)
_cell_length_b                   11.011(2)
_cell_length_c                   16.851(3)
_cell_measurement_reflns_used    12676
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.78
_cell_volume                     1875.9(7)
_computing_molecular_graphics    'SHELXL-2014 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.920
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Apex II DUO'
_diffrn_measurement_method       'phi and omiga scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.920
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16951
_diffrn_reflns_point_group_measured_fraction_full 0.920
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.500
_diffrn_reflns_theta_min         1.902
_exptl_absorpt_coefficient_mu    0.738
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.998
_refine_diff_density_min         -0.820
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         6225
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2262
_refine_ls_wR_factor_ref         0.2488
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4491
_reflns_number_total             6225
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ra04768c2.cif
_cod_data_source_block           t_CCDC1
_cod_database_code               7245921
_shelx_estimated_absorpt_t_min   0.837
_shelx_estimated_absorpt_t_max   0.854
_shelxl_version_number           2014-3
_shelx_res_checksum              40682