#------------------------------------------------------------------------------
#$Date: 2021-04-22 10:51:36 +0300 (Thu, 22 Apr 2021) $
#$Revision: 264394 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/19/1561976.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_1561976
loop_
_publ_author_name
'Liu, Dong-Sheng'
'Chen, Wen-Tong'
'Xu, Ya-Ping'
'Shen, Ping'
'Hu, Shao-Jun'
'Sui, Yan'
_publ_section_title
;
 Synthesis, structures, and properties of three Zn(II), Mn(II), and Cd(II)
 compounds based on tetrazole-1-acetic ligand
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              186
_journal_page_last               191
_journal_paper_doi               10.1016/j.jssc.2015.02.024
_journal_volume                  226
_journal_year                    2015
_chemical_formula_moiety         'C6 H10 N8 O6 Zn'
_chemical_formula_sum            'C6 H10 N8 O6 Zn'
_chemical_formula_weight         355.59
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.9190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.5919(10)
_cell_length_b                   8.4719(5)
_cell_length_c                   8.5825(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18
_cell_measurement_theta_min      12
_cell_volume                     1263.64(13)
_computing_cell_refinement       'SAINT (Bruker, 2004)'
_computing_data_collection       'SMART (Bruker, 2004)'
_computing_data_reduction        'SAINT '
_computing_molecular_graphics    'Diamond K.Brandenburg, 1999)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω'
_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  0.0214
_diffrn_reflns_av_sigmaI/netI    0.0194
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7270
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    1.990
_exptl_absorpt_correction_T_max  0.683
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.869
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Parallelepiped
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.237
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0174(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         2212
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0223
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0270P)²+0.6471P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0596
_reflns_number_gt                1983
_reflns_number_total             2212
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-226-186.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the built-in table derived
from the CIF Core dictionary named 'cif_core.dic' version 2.4.5 last
updated on 2014-11-21.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               1561976
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.191258(12) 0.50233(2) 0.77747(3) 0.02760(11) Uani 1 1 d . . .
O1 O 0.10822(8) 0.44841(18) 1.60376(15) 0.0345(3) Uani 1 1 d . . .
O2 O 0.19228(8) 0.53675(19) 1.45620(18) 0.0392(4) Uani 1 1 d . . .
O3 O 0.24976(8) 0.30794(18) 0.79950(18) 0.0433(4) Uani 1 1 d . . .
O4 O 0.32223(10) 0.39381(19) 1.01735(19) 0.0490(4) Uani 1 1 d . . .
O5 O 0.23029(11) 0.71383(19) 0.76233(19) 0.0477(4) Uani 1 1 d D . .
O6 O 0.33366(10) 0.7907(2) 0.5907(2) 0.0546(5) Uani 1 1 d D . .
N1 N 0.13650(9) 0.52955(19) 0.97026(19) 0.0291(4) Uani 1 1 d . . .
N2 N 0.08003(10) 0.6394(2) 0.97155(19) 0.0339(4) Uani 1 1 d . . .
N3 N 0.05092(9) 0.6262(2) 1.09951(19) 0.0337(4) Uani 1 1 d . . .
N4 N 0.08827(9) 0.50651(18) 1.1829(2) 0.0277(4) Uani 1 1 d . . .
N5 N 0.41338(9) 0.1323(2) 1.0435(2) 0.0337(4) Uani 1 1 d . . .
N6 N 0.40958(15) 0.0328(3) 1.1631(3) 0.0646(7) Uani 1 1 d . . .
N7 N 0.47182(15) 0.0521(3) 1.2617(3) 0.0665(7) Uani 1 1 d . . .
N8 N 0.51633(11) 0.1629(3) 1.2108(3) 0.0547(6) Uani 1 1 d . . .
C1 C 0.14064(11) 0.4493(3) 1.1026(2) 0.0291(4) Uani 1 1 d . . .
C2 C 0.06654(12) 0.4564(3) 1.3323(2) 0.0346(5) Uani 1 1 d . . .
C3 C 0.12888(11) 0.4847(2) 1.4721(2) 0.0269(4) Uani 1 1 d . . .
C4 C 0.47831(14) 0.2117(4) 1.0777(3) 0.0538(7) Uani 1 1 d . . .
C5 C 0.35075(13) 0.1447(3) 0.9113(3) 0.0368(5) Uani 1 1 d . . .
C6 C 0.30528(11) 0.2965(2) 0.9137(2) 0.0317(4) Uani 1 1 d . . .
H1 H 0.1733(12) 0.371(3) 1.136(3) 0.034(6) Uiso 1 1 d . . .
H2A H 0.0208(15) 0.512(3) 1.343(3) 0.040(7) Uiso 1 1 d . . .
H2B H 0.0540(14) 0.354(3) 1.325(3) 0.047(7) Uiso 1 1 d . . .
H4 H 0.4914(16) 0.298(4) 1.020(3) 0.078(10) Uiso 1 1 d . . .
H5A H 0.3177(14) 0.062(3) 0.919(3) 0.046(7) Uiso 1 1 d . . .
H5B H 0.3686(13) 0.132(3) 0.818(3) 0.045(7) Uiso 1 1 d . . .
H6 H 0.3289(13) 0.886(2) 0.569(3) 0.054 Uiso 1 1 d D . .
H7 H 0.3750(11) 0.776(3) 0.648(3) 0.054 Uiso 1 1 d D . .
H8 H 0.2665(10) 0.732(3) 0.712(3) 0.054 Uiso 1 1 d D . .
H9 H 0.2331(14) 0.778(3) 0.836(2) 0.054 Uiso 1 1 d 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
O5 Zn1 O3 127.38(8) . .
O5 Zn1 O1 113.18(7) . 1_554
O3 Zn1 O1 101.36(6) . 1_554
O5 Zn1 N1 99.57(7) . .
O3 Zn1 N1 109.01(7) . .
O1 Zn1 N1 104.49(6) 1_554 .
C3 O1 Zn1 109.51(12) . 1_556
C6 O3 Zn1 118.16(13) . .
C1 N1 N2 106.77(16) . .
C1 N1 Zn1 131.89(14) . .
N2 N1 Zn1 121.15(12) . .
N3 N2 N1 109.56(15) . .
N2 N3 N4 106.98(16) . .
C1 N4 N3 108.61(16) . .
C1 N4 C2 130.52(18) . .
N3 N4 C2 120.83(17) . .
C4 N5 N6 107.13(19) . .
C4 N5 C5 131.4(2) . .
N6 N5 C5 121.40(19) . .
N7 N6 N5 106.6(2) . .
N6 N7 N8 110.8(2) . .
C4 N8 N7 105.2(2) . .
N1 C1 N4 108.08(18) . .
N4 C2 C3 113.23(17) . .
O2 C3 O1 125.01(18) . .
O2 C3 C2 121.90(17) . .
O1 C3 C2 113.09(17) . .
N8 C4 N5 110.1(2) . .
N5 C5 C6 112.76(17) . .
O4 C6 O3 125.61(19) . .
O4 C6 C5 121.03(18) . .
O3 C6 C5 113.36(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O5 1.9304(16) .
Zn1 O3 1.9356(15) .
Zn1 O1 1.9724(14) 1_554
Zn1 N1 2.0525(16) .
O1 C3 1.277(2) .
O1 Zn1 1.9724(14) 1_556
O2 C3 1.226(2) .
O3 C6 1.276(2) .
O4 C6 1.215(2) .
N1 C1 1.316(3) .
N1 N2 1.363(2) .
N2 N3 1.286(2) .
N3 N4 1.352(2) .
N4 C1 1.325(3) .
N4 C2 1.457(3) .
N5 C4 1.319(3) .
N5 N6 1.338(3) .
N5 C5 1.458(3) .
N6 N7 1.286(3) .
N7 N8 1.339(3) .
N8 C4 1.298(3) .
C2 C3 1.514(3) .
C5 C6 1.516(3) .
