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#$Date: 2021-06-01 12:32:35 +0300 (Tue, 01 Jun 2021) $
#$Revision: 265652 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/30/1563042.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_1563042
loop_
_publ_author_name
'Yang, Jie'
'Shen, Lei'
'Yang, Gao-Wen'
'Li, Qiao-Yun'
'Shen, Wei'
'Jin, Jian-Ning'
'Zhao, Jing-Jing'
'Dai, Jian'
_publ_section_title
;
 A set of new transition metal-based coordination complexes dependent upon
 Hpztza ligand (Hpztza=2-(5-(pyrazin-2-yl)-2H-tetrazol-2-yl) acetic acid)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              124
_journal_page_last               133
_journal_paper_doi               10.1016/j.jssc.2011.11.017
_journal_volume                  186
_journal_year                    2012
_chemical_formula_moiety         'C7 H7 Cl Co N6 O3'
_chemical_formula_sum            'C7 H7 Cl Co N6 O3'
_chemical_formula_weight         317.57
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 91.73(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7833(16)
_cell_length_b                   12.865(3)
_cell_length_c                   12.192(2)
_cell_measurement_temperature    291(2)
_cell_volume                     1220.3(4)
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku mercury'
_diffrn_measurement_method       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  0.0687
_diffrn_reflns_av_sigmaI/netI    0.0508
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9473
_diffrn_reflns_theta_full        24.25
_diffrn_reflns_theta_max         24.25
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.635
_exptl_absorpt_correction_T_max  0.8536
_exptl_absorpt_correction_T_min  0.7357
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             636
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.333
_refine_diff_density_min         -0.433
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.959
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         1968
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.959
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0486
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1297
_refine_ls_wR_factor_ref         0.1420
_reflns_number_gt                1602
_reflns_number_total             1968
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2012-186-124.CIF
_cod_data_source_block           t6
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1563042
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
N6 N -0.1157(5) 0.7238(3) -0.1085(3) 0.0249(9) Uani 1 1 d . . .
N4 N 0.1210(5) 0.9492(3) -0.1986(3) 0.0236(9) Uani 1 1 d . . .
N1 N 0.1545(5) 0.8484(3) -0.0514(3) 0.0232(9) Uani 1 1 d . . .
N3 N 0.2550(4) 0.9771(3) -0.1343(3) 0.0223(9) Uani 1 1 d . . .
N2 N 0.2785(5) 0.9190(3) -0.0453(3) 0.0239(9) Uani 1 1 d . . .
C3 C 0.0601(5) 0.8687(3) -0.1437(4) 0.0211(10) Uani 1 1 d . . .
C4 C -0.0840(6) 0.8020(3) -0.1768(4) 0.0221(10) Uani 1 1 d . . .
C7 C -0.2432(7) 0.6596(4) -0.1385(4) 0.0363(13) Uani 1 1 d . . .
H7 H -0.2707 0.6047 -0.0926 0.044 Uiso 1 1 calc R . .
C5 C -0.1761(6) 0.8155(3) -0.2749(4) 0.0234(11) Uani 1 1 d . . .
H5 H -0.1486 0.8706 -0.3207 0.028 Uiso 1 1 calc R . .
N5 N -0.3037(5) 0.7509(3) -0.3049(3) 0.0269(10) Uani 1 1 d . . .
C6 C -0.3354(6) 0.6727(4) -0.2362(4) 0.0348(13) Uani 1 1 d . . .
H6 H -0.4223 0.6257 -0.2547 0.042 Uiso 1 1 calc R . .
C2 C 0.3612(6) 1.0681(3) -0.1567(4) 0.0292(12) Uani 1 1 d . . .
H2A H 0.3909 1.0681 -0.2334 0.035 Uiso 1 1 calc R . .
H2B H 0.4671 1.0644 -0.1128 0.035 Uiso 1 1 calc R . .
C1 C 0.2668(6) 1.1691(4) -0.1303(4) 0.0271(12) Uani 1 1 d . . .
O1 O 0.1193(4) 1.1612(2) -0.0926(3) 0.0262(8) Uani 1 1 d . . .
O2 O 0.3468(5) 1.2491(3) -0.1510(4) 0.0576(13) Uani 1 1 d . . .
Co1 Co -0.04844(8) 1.27658(5) -0.04334(5) 0.0225(3) Uani 1 1 d . . .
Cl1 Cl -0.23617(15) 1.40170(9) 0.03102(9) 0.0356(4) Uani 1 1 d . . .
O3 O 0.09739(15) 1.38840(9) -0.12603(9) 0.0357(9) Uani 1 1 d R . .
H3A H 0.0998 1.4525 -0.1423 0.053 Uiso 1 1 d R . .
H3B H 0.1879 1.3605 -0.1506 0.053 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'
Cl Cl 0.1484 0.1585 '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
C7 N6 C4 116.5(4) . .
C7 N6 Co1 129.3(3) . 3_575
C4 N6 Co1 114.2(3) . 3_575
C3 N4 N3 101.4(3) . .
N2 N1 C3 106.9(4) . .
N2 N1 Co1 140.4(3) . 3_575
C3 N1 Co1 112.5(3) . 3_575
N2 N3 N4 114.6(3) . .
N2 N3 C2 122.6(4) . .
N4 N3 C2 122.7(4) . .
N3 N2 N1 104.9(3) . .
N4 C3 N1 112.1(4) . .
N4 C3 C4 127.0(4) . .
N1 C3 C4 120.8(4) . .
N6 C4 C5 122.2(4) . .
N6 C4 C3 115.2(4) . .
C5 C4 C3 122.5(4) . .
N6 C7 C6 121.6(4) . .
N6 C7 H7 119.2 . .
C6 C7 H7 119.2 . .
N5 C5 C4 121.2(4) . .
N5 C5 H5 119.4 . .
C4 C5 H5 119.4 . .
C5 N5 C6 116.5(4) . .
C5 N5 Co1 120.5(3) . 2_444
C6 N5 Co1 123.0(3) . 2_444
N5 C6 C7 122.1(4) . .
N5 C6 H6 119.0 . .
C7 C6 H6 119.0 . .
N3 C2 C1 111.2(4) . .
N3 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
N3 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
O2 C1 O1 128.0(5) . .
O2 C1 C2 114.6(4) . .
O1 C1 C2 117.3(4) . .
C1 O1 Co1 129.7(3) . .
O1 Co1 O3 89.83(9) . .
O1 Co1 N1 82.90(14) . 3_575
O3 Co1 N1 169.92(10) . 3_575
O1 Co1 N5 88.10(13) . 2_454
O3 Co1 N5 88.59(11) . 2_454
N1 Co1 N5 98.10(14) 3_575 2_454
O1 Co1 N6 83.61(14) . 3_575
O3 Co1 N6 95.49(10) . 3_575
N1 Co1 N6 76.82(14) 3_575 3_575
N5 Co1 N6 170.73(14) 2_454 3_575
O1 Co1 Cl1 174.26(9) . .
O3 Co1 Cl1 93.81(5) . .
N1 Co1 Cl1 92.93(11) 3_575 .
N5 Co1 Cl1 96.41(11) 2_454 .
N6 Co1 Cl1 91.63(11) 3_575 .
Co1 O3 H3A 142.3 . .
Co1 O3 H3B 110.1 . .
H3A O3 H3B 107.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
N6 C7 1.333(6) .
N6 C4 1.335(6) .
N6 Co1 2.217(4) 3_575
N4 C3 1.329(6) .
N4 N3 1.335(5) .
N1 N2 1.326(5) .
N1 C3 1.351(5) .
N1 Co1 2.158(4) 3_575
N3 N2 1.325(5) .
N3 C2 1.465(6) .
C3 C4 1.459(6) .
C4 C5 1.386(6) .
C7 C6 1.382(7) .
C7 H7 0.9300 .
C5 N5 1.337(5) .
C5 H5 0.9300 .
N5 C6 1.337(6) .
N5 Co1 2.174(4) 2_444
C6 H6 0.9300 .
C2 C1 1.531(6) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C1 O2 1.233(6) .
C1 O1 1.253(5) .
O1 Co1 2.078(3) .
Co1 O3 2.1080(14) .
Co1 N1 2.158(4) 3_575
Co1 N5 2.174(4) 2_454
Co1 N6 2.217(4) 3_575
Co1 Cl1 2.3724(13) .
O3 H3A 0.8480 .
O3 H3B 0.8531 .
