#------------------------------------------------------------------------------
#$Date: 2021-04-13 12:41:36 +0300 (Tue, 13 Apr 2021) $
#$Revision: 264086 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/16/1561687.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_1561687
loop_
_publ_author_name
'Hu, Bo-Wen'
'Zheng, Xiang-Yu'
'Ding, Cheng'
_publ_section_title
;
 Metal--organic coordination architectures of tetrazole heterocycle
 ligands bearing acetate groups: Synthesis, characterization and magnetic
 properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              62
_journal_page_last               66
_journal_paper_doi               10.1016/j.jssc.2015.08.049
_journal_volume                  232
_journal_year                    2015
_chemical_formula_sum            'C14 H20 Co3 N22 O10'
_chemical_formula_weight         833.31
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.15(3)
_cell_angle_beta                 98.59(3)
_cell_angle_gamma                117.46(3)
_cell_formula_units_Z            1
_cell_length_a                   8.6589(17)
_cell_length_b                   9.0853(18)
_cell_length_c                   11.732(2)
_cell_measurement_temperature    293(2)
_cell_volume                     756.4(4)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.1011
_diffrn_reflns_av_sigmaI/netI    0.1249
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6482
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    1.713
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             419
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.827
_refine_diff_density_min         -0.816
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         2652
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.1053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1182P)²+3.0994P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2590
_refine_ls_wR_factor_ref         0.2744
_reflns_number_gt                2004
_reflns_number_total             2652
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-232-62.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' 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_cell_volume        756.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1561687
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O2 O -0.0790(10) 0.0996(10) 0.1398(6) 0.0444(19) Uani 1 1 d . . .
O1 O 0.0043(10) 0.0331(9) 0.2992(6) 0.0358(16) Uani 1 1 d . . .
C1 C -0.0420(13) 0.1178(13) 0.2484(9) 0.033(2) Uani 1 1 d . . .
O4 O 0.5398(10) 0.9451(11) 1.3049(7) 0.054(2) Uani 1 1 d . . .
O3 O 0.2502(9) 0.7475(9) 1.1952(6) 0.0380(17) Uani 1 1 d . . .
C4 C 0.4175(13) 0.8093(13) 1.2196(10) 0.035(2) Uani 1 1 d . . .
Co1 Co 0.0000 0.0000 1.0000 0.0304(5) Uani 1 2 d S . .
Co2 Co -0.12266(17) 0.11197(16) 0.75557(11) 0.0291(5) Uani 1 1 d . . .
N4 N -0.0353(10) 0.2324(10) 0.6270(7) 0.0292(18) Uani 1 1 d . . .
N8 N 0.1155(10) 0.3151(10) 0.9086(7) 0.0281(17) Uani 1 1 d . . .
N5 N 0.3409(11) 0.5384(10) 1.0528(8) 0.0327(19) Uani 1 1 d . . .
N7 N 0.1616(12) 0.2657(11) 1.0000(8) 0.036(2) Uani 1 1 d . . .
N1 N -0.0235(11) 0.2785(11) 0.4583(7) 0.0307(18) Uani 1 1 d . . .
N9 N 0.2109(12) 0.0245(11) 1.1264(7) 0.037(2) Uani 1 1 d . . .
N6 N 0.2959(12) 0.3974(12) 1.0873(8) 0.040(2) Uani 1 1 d . . .
N10 N 0.3651(13) 0.0983(12) 1.1239(8) 0.042(2) Uani 1 1 d . . .
C6 C 0.2285(14) 0.4857(14) 0.9428(10) 0.038(2) Uani 1 1 d . . .
H6A H 0.2296 0.5572 0.8977 0.046 Uiso 1 1 calc R . .
C3 C -0.1212(13) 0.1712(13) 0.5113(9) 0.035(2) Uani 1 1 d . . .
H4A H -0.2346 0.0676 0.4711 0.041 Uiso 1 1 calc R . .
N3 N 0.1210(13) 0.3843(12) 0.6470(8) 0.050(2) Uani 1 1 d . . .
C5 C 0.4825(13) 0.7111(14) 1.1359(10) 0.041(3) Uani 1 1 d . . .
H5A H 0.5388 0.7804 1.0880 0.049 Uiso 1 1 d R . .
H5B H 0.5722 0.7001 1.1858 0.049 Uiso 1 1 d R . .
N2 N 0.1234(14) 0.4094(13) 0.5451(9) 0.054(3) Uani 1 1 d . . .
C2 C -0.0619(15) 0.2615(14) 0.3316(9) 0.037(2) Uani 1 1 d . . .
H2A H 0.0198 0.3744 0.3255 0.044 Uiso 1 1 calc R . .
H2B H -0.1858 0.2352 0.3019 0.044 Uiso 1 1 calc R . .
C7 C -0.439(2) -0.2676(18) 0.5615(15) 0.078(4) Uani 1 1 d . . .
H7A H -0.5468 -0.3234 0.4926 0.117 Uiso 1 1 calc R . .
H7B H -0.4702 -0.3110 0.6266 0.117 Uiso 1 1 calc R . .
H7C H -0.3516 -0.2949 0.5363 0.117 Uiso 1 1 calc R . .
N11 N 0.5105(15) 0.1703(17) 1.1236(12) 0.073(3) Uani 1 1 d . . .
O5 O -0.3626(9) -0.0827(10) 0.6041(6) 0.0430(18) Uani 1 1 d . . .
H21A H -0.4445 -0.0698 0.6289 0.052 Uiso 1 1 d R . .
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'
Co Co 0.3494 0.9721 '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
C1 O2 Co1 131.4(6) . 1_554
C1 O1 Co2 130.7(6) . 2_556
O2 C1 O1 129.2(9) . .
O2 C1 C2 114.3(9) . .
O1 C1 C2 116.5(8) . .
C4 O3 Co2 126.4(7) . 2_567
O4 C4 O3 127.4(10) . .
O4 C4 C5 115.0(9) . .
O3 C4 C5 117.6(9) . .
O2 Co1 O2 180.000(3) 1_556 2_556
O2 Co1 N9 90.3(3) 1_556 .
O2 Co1 N9 89.7(3) 2_556 .
O2 Co1 N9 89.7(3) 1_556 2_557
O2 Co1 N9 90.3(3) 2_556 2_557
N9 Co1 N9 180.000(3) . 2_557
O2 Co1 N7 88.8(3) 1_556 .
O2 Co1 N7 91.2(3) 2_556 .
N9 Co1 N7 93.5(3) . .
N9 Co1 N7 86.5(3) 2_557 .
O2 Co1 N7 91.2(3) 1_556 2_557
O2 Co1 N7 88.8(3) 2_556 2_557
N9 Co1 N7 86.5(3) . 2_557
N9 Co1 N7 93.5(3) 2_557 2_557
N7 Co1 N7 180.000(1) . 2_557
O1 Co2 O3 177.9(3) 2_556 2_567
O1 Co2 N9 89.3(3) 2_556 2_557
O3 Co2 N9 91.1(3) 2_567 2_557
O1 Co2 N4 86.9(3) 2_556 .
O3 Co2 N4 92.6(3) 2_567 .
N9 Co2 N4 175.6(3) 2_557 .
O1 Co2 O5 88.2(3) 2_556 .
O3 Co2 O5 89.7(3) 2_567 .
N9 Co2 O5 92.6(3) 2_557 .
N4 Co2 O5 85.0(3) . .
O1 Co2 N8 93.9(3) 2_556 .
O3 Co2 N8 88.2(3) 2_567 .
N9 Co2 N8 88.1(3) 2_557 .
N4 Co2 N8 94.4(3) . .
O5 Co2 N8 177.8(3) . .
C3 N4 N3 106.1(8) . .
C3 N4 Co2 126.0(6) . .
N3 N4 Co2 127.9(6) . .
C6 N8 N7 106.7(8) . .
C6 N8 Co2 136.7(7) . .
N7 N8 Co2 116.5(6) . .
C6 N5 N6 108.6(8) . .
C6 N5 C5 131.3(9) . .
N6 N5 C5 119.9(9) . .
N6 N7 N8 110.8(8) . .
N6 N7 Co1 126.6(7) . .
N8 N7 Co1 122.2(6) . .
N2 N1 C3 106.7(8) . .
N2 N1 C2 124.2(9) . .
C3 N1 C2 129.1(9) . .
N10 N9 Co1 122.2(7) . .
N10 N9 Co2 124.5(7) . 2_557
Co1 N9 Co2 113.0(4) . 2_557
N7 N6 N5 106.3(8) . .
N11 N10 N9 178.5(14) . .
N8 C6 N5 107.5(9) . .
N4 C3 N1 109.4(9) . .
N2 N3 N4 108.3(9) . .
N5 C5 C4 114.2(8) . .
N3 N2 N1 109.4(9) . .
N1 C2 C1 114.0(8) . .
C7 O5 Co2 126.9(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O2 C1 1.216(11) .
O2 Co1 2.039(6) 1_554
O1 C1 1.243(12) .
O1 Co2 2.056(6) 2_556
C1 C2 1.524(13) .
O4 C4 1.232(12) .
O3 C4 1.242(11) .
O3 Co2 2.077(6) 2_567
C4 C5 1.508(14) .
Co1 O2 2.039(6) 1_556
Co1 O2 2.039(6) 2_556
Co1 N9 2.059(8) .
Co1 N9 2.059(8) 2_557
Co1 N7 2.162(8) .
Co1 N7 2.162(8) 2_557
Co2 O1 2.056(6) 2_556
Co2 O3 2.077(6) 2_567
Co2 N9 2.079(8) 2_557
Co2 N4 2.105(7) .
Co2 O5 2.138(7) .
Co2 N8 2.155(8) .
N4 C3 1.286(12) .
N4 N3 1.347(11) .
N8 C6 1.304(13) .
N8 N7 1.335(11) .
N5 C6 1.317(13) .
N5 N6 1.341(11) .
N5 C5 1.427(13) .
N7 N6 1.263(12) .
N1 N2 1.302(12) .
N1 C3 1.321(12) .
N1 C2 1.427(12) .
N9 N10 1.195(12) .
N9 Co2 2.079(8) 2_557
N10 N11 1.120(13) .
N3 N2 1.272(12) .
C7 O5 1.406(15) .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H21A O4 0.85 1.79 2.581(10) 154.8 2_567
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Co1 O2 C1 O1 -26.0(16) 1_554 . . .
Co1 O2 C1 C2 156.1(7) 1_554 . . .
Co2 O1 C1 O2 23.4(16) 2_556 . . .
Co2 O1 C1 C2 -158.8(7) 2_556 . . .
Co2 O3 C4 O4 23.9(16) 2_567 . . .
Co2 O3 C4 C5 -155.2(7) 2_567 . . .
O1 Co2 N4 C3 85.2(8) 2_556 . . .
O3 Co2 N4 C3 -92.7(8) 2_567 . . .
N9 Co2 N4 C3 54(4) 2_557 . . .
O5 Co2 N4 C3 -3.3(8) . . . .
N8 Co2 N4 C3 178.8(8) . . . .
O1 Co2 N4 N3 -93.1(8) 2_556 . . .
O3 Co2 N4 N3 89.0(8) 2_567 . . .
N9 Co2 N4 N3 -124(4) 2_557 . . .
O5 Co2 N4 N3 178.4(8) . . . .
N8 Co2 N4 N3 0.5(8) . . . .
O1 Co2 N8 C6 119.3(10) 2_556 . . .
O3 Co2 N8 C6 -60.3(10) 2_567 . . .
N9 Co2 N8 C6 -151.5(10) 2_557 . . .
N4 Co2 N8 C6 32.1(10) . . . .
O5 Co2 N8 C6 -42(7) . . . .
O1 Co2 N8 N7 -66.0(6) 2_556 . . .
O3 Co2 N8 N7 114.4(6) 2_567 . . .
N9 Co2 N8 N7 23.2(6) 2_557 . . .
N4 Co2 N8 N7 -153.1(6) . . . .
O5 Co2 N8 N7 132(7) . . . .
C6 N8 N7 N6 0.2(11) . . . .
Co2 N8 N7 N6 -176.1(6) . . . .
C6 N8 N7 Co1 173.3(6) . . . .
Co2 N8 N7 Co1 -2.9(9) . . . .
O2 Co1 N7 N6 62.9(8) 1_556 . . .
O2 Co1 N7 N6 -117.1(8) 2_556 . . .
N9 Co1 N7 N6 -27.3(8) . . . .
N9 Co1 N7 N6 152.7(8) 2_557 . . .
N7 Co1 N7 N6 -157(61) 2_557 . . .
O2 Co1 N7 N8 -109.2(7) 1_556 . . .
O2 Co1 N7 N8 70.8(7) 2_556 . . .
N9 Co1 N7 N8 160.6(7) . . . .
N9 Co1 N7 N8 -19.4(7) 2_557 . . .
N7 Co1 N7 N8 30(60) 2_557 . . .
O2 Co1 N9 N10 -128.7(9) 1_556 . . .
O2 Co1 N9 N10 51.3(9) 2_556 . . .
N9 Co1 N9 N10 46(100) 2_557 . . .
N7 Co1 N9 N10 -39.9(9) . . . .
N7 Co1 N9 N10 140.1(9) 2_557 . . .
O2 Co1 N9 Co2 57.0(4) 1_556 . . 2_557
O2 Co1 N9 Co2 -123.0(4) 2_556 . . 2_557
N9 Co1 N9 Co2 -128(100) 2_557 . . 2_557
N7 Co1 N9 Co2 145.8(4) . . . 2_557
N7 Co1 N9 Co2 -34.2(4) 2_557 . . 2_557
N8 N7 N6 N5 -0.3(10) . . . .
Co1 N7 N6 N5 -173.1(6) . . . .
C6 N5 N6 N7 0.3(10) . . . .
C5 N5 N6 N7 176.2(8) . . . .
Co1 N9 N10 N11 106(46) . . . .
Co2 N9 N10 N11 -80(47) 2_557 . . .
N7 N8 C6 N5 0.0(10) . . . .
Co2 N8 C6 N5 175.1(6) . . . .
N6 N5 C6 N8 -0.2(11) . . . .
C5 N5 C6 N8 -175.5(9) . . . .
N3 N4 C3 N1 0.6(11) . . . .
Co2 N4 C3 N1 -178.0(6) . . . .
N2 N1 C3 N4 -1.2(11) . . . .
C2 N1 C3 N4 178.1(8) . . . .
C3 N4 N3 N2 0.3(12) . . . .
Co2 N4 N3 N2 178.9(7) . . . .
C6 N5 C5 C4 85.9(13) . . . .
N6 N5 C5 C4 -89.1(11) . . . .
O4 C4 C5 N5 168.7(9) . . . .
O3 C4 C5 N5 -12.1(14) . . . .
N4 N3 N2 N1 -1.1(13) . . . .
C3 N1 N2 N3 1.4(12) . . . .
C2 N1 N2 N3 -177.9(9) . . . .
N2 N1 C2 C1 106.8(11) . . . .
C3 N1 C2 C1 -72.4(12) . . . .
O2 C1 C2 N1 178.3(9) . . . .
O1 C1 C2 N1 0.1(13) . . . .
O1 Co2 O5 C7 39.4(10) 2_556 . . .
O3 Co2 O5 C7 -141.0(10) 2_567 . . .
N9 Co2 O5 C7 -49.9(10) 2_557 . . .
N4 Co2 O5 C7 126.4(10) . . . .
N8 Co2 O5 C7 -159(7) . . . .
