#------------------------------------------------------------------------------
#$Date: 2021-03-23 12:41:16 +0200 (Tue, 23 Mar 2021) $
#$Revision: 263258 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561221.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561221
loop_
_publ_author_name
'Zhai, Chun'
'Yang, Zhan Yong'
'Xu, Duo'
'Wang, Zhi Kang'
'Hao, Xin Yu'
'Shi, Yu Jie'
'Yang, Gao Wen'
'Li, Qiao Yun'
_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/[σ²(Fo²)+(0.0337P)²+0.4172P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.693
_shelx_estimated_absorpt_t_max   0.715
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.5000 0.5000 1.03087(5) 0.02802(15) Uani 1 2 d S T P . .
N1 N 0.38393(18) 0.3798(4) 1.1620(3) 0.0279(5) Uani 1 1 d . . . . .
N4 N 0.23957(18) 0.3169(4) 1.2864(3) 0.0256(5) Uani 1 1 d . . . . .
C1 C 0.2852(2) 0.4479(4) 1.1890(3) 0.0230(5) Uani 1 1 d . . . . .
N2 N 0.3948(2) 0.2030(5) 1.2434(4) 0.0423(7) Uani 1 1 d . . . . .
N3 N 0.3098(2) 0.1633(5) 1.3180(4) 0.0430(7) Uani 1 1 d . . . . .
N5 N 0.2416(2) 0.6143(5) 1.1311(4) 0.0440(7) Uani 1 1 d . . . . .
H5A H 0.1773 0.6466 1.1560 0.053 Uiso 1 1 calc R U . . .
H5B H 0.2774 0.6908 1.0682 0.053 Uiso 1 1 calc R U . . .
C2 C 0.1298(2) 0.3172(4) 1.3456(3) 0.0253(5) Uani 1 1 d . . . . .
H2A H 0.1108 0.4586 1.3718 0.030 Uiso 1 1 calc R U . . .
C4 C 0.0522(2) 0.2421(4) 1.2199(4) 0.0233(6) Uani 1 1 d . . . . .
C3 C 0.1206(3) 0.1908(6) 1.4929(4) 0.0392(7) Uani 1 1 d . . . . .
H3A H 0.0482 0.1933 1.5295 0.059 Uiso 1 1 calc R U . . .
H3B H 0.1412 0.0522 1.4709 0.059 Uiso 1 1 calc R U . . .
H3C H 0.1666 0.2463 1.5722 0.059 Uiso 1 1 calc R U . . .
O2 O -0.04263(17) 0.2443(4) 1.2543(3) 0.0346(6) Uani 1 1 d . . . . .
O1 O 0.09026(17) 0.1834(4) 1.0906(3) 0.0339(5) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Zn1 O1 115.65(13) 4_557 3_557
O1 Zn1 N1 96.75(10) 4_557 2_665
O1 Zn1 N1 118.65(10) 3_557 2_665
O1 Zn1 N1 118.65(10) 4_557 .
O1 Zn1 N1 96.75(10) 3_557 .
N1 Zn1 N1 111.81(15) 2_665 .
C1 N1 N2 106.8(2) . .
C1 N1 Zn1 129.8(2) . .
N2 N1 Zn1 123.3(2) . .
C1 N4 N3 108.8(2) . .
C1 N4 C2 128.4(2) . .
N3 N4 C2 122.6(2) . .
N5 C1 N4 126.3(3) . .
N5 C1 N1 126.6(3) . .
N4 C1 N1 107.1(2) . .
N3 N2 N1 110.3(3) . .
N2 N3 N4 107.0(3) . .
C1 N5 H5A 120.0 . .
C1 N5 H5B 120.0 . .
H5A N5 H5B 120.0 . .
N4 C2 C3 111.0(2) . .
N4 C2 C4 110.8(2) . .
C3 C2 C4 111.1(3) . .
N4 C2 H2A 108.0 . .
C3 C2 H2A 107.9 . .
C4 C2 H2A 108.0 . .
O2 C4 O1 125.5(3) . .
O2 C4 C2 116.4(3) . .
O1 C4 C2 118.1(3) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C4 O1 Zn1 115.64(19) . 3_547
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.947(2) 4_557
Zn1 O1 1.947(2) 3_557
Zn1 N1 1.997(2) 2_665
Zn1 N1 1.997(2) .
N1 C1 1.335(3) .
N1 N2 1.355(4) .
N4 C1 1.323(4) .
N4 N3 1.363(3) .
N4 C2 1.466(3) .
C1 N5 1.314(4) .
N2 N3 1.268(4) .
N5 H5A 0.8600 .
N5 H5B 0.8600 .
C2 C3 1.509(4) .
C2 C4 1.530(4) .
C2 H2A 0.9800 .
C4 O2 1.224(3) .
C4 O1 1.261(4) .
C3 H3A 0.9600 .
C3 H3B 0.9600 .
C3 H3C 0.9600 .
O1 Zn1 1.947(2) 3_547
