pH dependent synthesis of two zinc(II) compounds derived from 5-aminotetrazole-1-isopropanoic acid for treatment of cancer cells
Zhai, Chun; Yang, Zhan Yong; Xu, Duo; Wang, Zhi Kang; Hao, Xin Yu; Shi, Yu Jie; Yang, Gao Wen; Li, Qiao Yun; Journal of Solid State Chemistry 258 (2018) 156–162; doi:10.1016/j.jssc.2017.10.013

data_1561221
_publ_section_title
;
 pH dependent synthesis of two zinc(II) compounds derived from
 5-aminotetrazole-1-isopropanoic acid for treatment of cancer cells
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              156
_journal_page_last               162
_journal_paper_doi               10.1016/j.jssc.2017.10.013
_journal_volume                  258
_journal_year                    2018
_chemical_absolute_configuration s
_chemical_formula_moiety         'C8 H12 N10 O4 Zn'
_chemical_formula_sum            'C8 H12 N10 O4 Zn'
_chemical_formula_weight         377.65
_space_group_crystal_system      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.534(3)
_cell_length_b                   6.5368(13)
_cell_length_c                   8.5337(17)
_cell_measurement_reflns_used    3235
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.39
_cell_measurement_theta_min      3.27
_cell_volume                     699.2(3)
_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 0.996
_diffrn_measured_fraction_theta_max 0.223
_diffrn_measurement_device_type  'Bruker Apex DUO II'
_diffrn_measurement_method       /w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.223
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3235
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.208
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.806
_diffrn_reflns_theta_min         1.625
_exptl_absorpt_coefficient_mu    1.798
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.794
_exptl_crystal_description       ?block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.531
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     108
_refine_ls_number_reflns         1567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.065
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+0.4172P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0815
_reflns_Friedel_coverage         0.692
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.190
_reflns_number_gt                1521
_reflns_number_total             1567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-258-156.cif
_cod_data_source_block           t
_cod_original_cell_volume        699.2(2)
_cod_database_code               1561221
_shelx_estimated_absorpt_t_min   0.693
_shelx_estimated_absorpt_t_max   0.715
_shelxl_version_number           2014-3
_shelx_res_checksum              55817
_shelx_hkl_checksum              16907