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#$Date: 2022-11-09 10:25:38 +0200 (Wed, 09 Nov 2022) $
#$Revision: 279143 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/60/8106031.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_8106031
loop_
_publ_author_name
'Linxin, Deng'
'Song, Li'
'Xingyu, Li'
_publ_section_title
;
 Crystal structure of
 catena-poly[diaqua(μ3-pyrazine-2,3-dicarboxylato-κ4
 O,N:O′:O′′)zinc(II)] 1.25 hydrate, C6H8.5N2O7.25Zn
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              21
_journal_page_last               22
_journal_paper_doi               10.1515/ncrs-2017-0081
_journal_volume                  233
_journal_year                    2018
_chemical_formula_sum            'C6 H8.5 N2 O7.25 Zn'
_chemical_formula_weight         290.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                66.1300(10)
_cell_angle_beta                 79.5370(10)
_cell_angle_gamma                81.153(2)
_cell_formula_units_Z            2
_cell_length_a                   6.4463(5)
_cell_length_b                   8.4180(7)
_cell_length_c                   9.8370(8)
_cell_measurement_reflns_used    1709
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.246
_cell_measurement_theta_min      2.284
_cell_volume                     478.11(7)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2410
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.006
_diffrn_reflns_theta_max         25.006
_diffrn_reflns_theta_min         2.284
_exptl_absorpt_coefficient_mu    2.597
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.015
_exptl_crystal_description       block
_exptl_crystal_F_000             293
_exptl_crystal_size_max          0.390
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.303
_refine_diff_density_min         -0.489
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1656
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0340
_refine_ls_R_factor_gt           0.0292
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0448P)²+0.0282P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0738
_refine_ls_wR_factor_ref         0.0773
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1486
_reflns_number_total             1656
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_ncrs-2017-0081_suppl.cif
_cod_data_source_block           s
_cod_original_formula_sum        'C6 H8.50 N2 O7.25 Zn'
_cod_database_code               8106031
_shelx_shelxl_version_number     2014/7
_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   0.431
_shelx_estimated_absorpt_t_max   0.666
loop_
_space_group_symop_operation_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_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 0.28894(5) 0.78200(4) 0.20990(3) 0.02068(14) Uani 1 1 d . . . . .
N1 N 0.3025(4) 0.5054(3) 0.3352(3) 0.0195(5) Uani 1 1 d . . . . .
N2 N 0.2821(4) 0.1631(3) 0.5368(3) 0.0227(5) Uani 1 1 d . . . . .
O1 O 0.2511(3) 1.0530(2) 0.1242(2) 0.0243(5) Uani 1 1 d . . . . .
H1C H 0.2788 1.1037 0.0296 0.029 Uiso 1 1 d R U . . .
H1D H 0.1274 1.0908 0.1515 0.029 Uiso 1 1 d R U . . .
O2 O 0.3660(3) 0.7615(3) 0.0012(2) 0.0301(5) Uani 1 1 d . . . . .
H2C H 0.4780 0.8143 -0.0337 0.036 Uiso 1 1 d R U . . .
H2D H 0.2941 0.7865 -0.0703 0.036 Uiso 1 1 d R U . . .
O3 O 0.2344(3) 0.7712(2) 0.4266(2) 0.0232(5) Uani 1 1 d . . . . .
O4 O 0.1821(4) 0.5881(3) 0.6664(2) 0.0279(5) Uani 1 1 d . . . . .
O5 O 0.0316(3) 0.2140(3) 0.8200(2) 0.0249(5) Uani 1 1 d . . . . .
O6 O 0.3757(3) 0.1995(3) 0.8206(2) 0.0254(5) Uani 1 1 d . . . . .
O7 O 0.8652(3) 0.1530(3) 0.2348(2) 0.0307(5) Uani 1 1 d . . . . .
H7C H 0.8485 0.2329 0.2688 0.037 Uiso 1 1 d R U . . .
H7D H 0.8206 0.0607 0.3046 0.037 Uiso 1 1 d R U . . .
O8 O 0.074(3) 0.478(3) 1.005(2) 0.094(6) Uani 0.25 1 d . U P . .
H8C H 0.0955 0.4921 0.9129 0.112 Uiso 0.25 1 d R U P . .
H8D H 0.0163 0.3834 1.0555 0.112 Uiso 0.25 1 d R U P . .
C1 C 0.2228(4) 0.6221(4) 0.5302(3) 0.0186(6) Uani 1 1 d . . . . .
C2 C 0.2156(4) 0.2362(3) 0.7541(3) 0.0181(6) Uani 1 1 d . . . . .
C3 C 0.2607(4) 0.4669(4) 0.4834(3) 0.0182(6) Uani 1 1 d . . . . .
C4 C 0.2537(4) 0.2948(3) 0.5846(3) 0.0177(6) Uani 1 1 d . . . . .
C5 C 0.3209(5) 0.2041(4) 0.3893(3) 0.0281(7) Uani 1 1 d . . . . .
H5 H 0.3397 0.1155 0.3536 0.034 Uiso 1 1 calc R U . . .
C6 C 0.3341(5) 0.3749(4) 0.2878(3) 0.0262(7) Uani 1 1 d . . . . .
H6 H 0.3652 0.3988 0.1857 0.031 Uiso 1 1 calc R U . . .
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
O3 Zn1 O1 91.06(8) . .
O3 Zn1 O2 172.63(8) . .
O1 Zn1 O2 95.61(8) . .
O3 Zn1 O5 98.07(8) . 2_566
O1 Zn1 O5 88.07(8) . 2_566
O2 Zn1 O5 85.30(8) . 2_566
O3 Zn1 N1 79.12(8) . .
O1 Zn1 N1 169.84(8) . .
O2 Zn1 N1 94.33(9) . .
O5 Zn1 N1 90.68(8) 2_566 .
O3 Zn1 O6 95.84(8) . 2_666
O1 Zn1 O6 87.62(8) . 2_666
O2 Zn1 O6 81.36(8) . 2_666
O5 Zn1 O6 165.51(8) 2_566 2_666
N1 Zn1 O6 95.92(8) . 2_666
C6 N1 C3 118.5(2) . .
C6 N1 Zn1 130.1(2) . .
C3 N1 Zn1 111.32(18) . .
C5 N2 C4 117.5(2) . .
Zn1 O1 H1C 115.9 . .
Zn1 O1 H1D 111.6 . .
H1C O1 H1D 108.6 . .
Zn1 O2 H2C 101.5 . .
Zn1 O2 H2D 132.0 . .
H2C O2 H2D 108.4 . .
C1 O3 Zn1 116.73(18) . .
C2 O5 Zn1 144.30(19) . 2_566
C2 O6 Zn1 144.33(18) . 2_666
H7C O7 H7D 108.5 . .
O8 O8 H8C 90.1 2_567 .
O8 O8 H8D 80.9 2_567 .
H8C O8 H8D 108.7 . .
O4 C1 O3 126.8(3) . .
O4 C1 C3 116.4(2) . .
O3 C1 C3 116.8(2) . .
O5 C2 O6 123.7(3) . .
O5 C2 C4 119.0(2) . .
O6 C2 C4 117.1(2) . .
N1 C3 C4 120.6(3) . .
N1 C3 C1 115.9(2) . .
C4 C3 C1 123.5(3) . .
N2 C4 C3 121.0(3) . .
N2 C4 C2 114.0(2) . .
C3 C4 C2 124.9(3) . .
N2 C5 C6 121.9(3) . .
N2 C5 H5 119.0 . .
C6 C5 H5 119.0 . .
N1 C6 C5 120.5(3) . .
N1 C6 H6 119.7 . .
C5 C6 H6 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O3 2.063(2) .
Zn1 O1 2.0787(19) .
Zn1 O2 2.093(2) .
Zn1 O5 2.1326(19) 2_566
Zn1 N1 2.145(2) .
Zn1 O6 2.1489(19) 2_666
N1 C6 1.333(4) .
N1 C3 1.344(4) .
N2 C5 1.333(4) .
N2 C4 1.346(4) .
O1 H1C 0.8500 .
O1 H1D 0.8500 .
O2 H2C 0.8500 .
O2 H2D 0.8500 .
O3 C1 1.260(3) .
O4 C1 1.237(3) .
O5 C2 1.246(3) .
O5 Zn1 2.1326(19) 2_566
O6 C2 1.253(3) .
O6 Zn1 2.1489(19) 2_666
O7 H7C 0.8500 .
O7 H7D 0.8500 .
O8 O8 0.97(3) 2_567
O8 H8C 0.8500 .
O8 H8D 0.8500 .
C1 C3 1.525(4) .
C2 C4 1.519(4) .
C3 C4 1.389(4) .
C5 C6 1.384(4) .
C5 H5 0.9300 .
C6 H6 0.9300 .
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
Zn1 O3 C1 O4 -176.6(2) . . . .
Zn1 O3 C1 C3 2.8(3) . . . .
Zn1 O5 C2 O6 -171.2(2) 2_566 . . .
Zn1 O5 C2 C4 2.8(4) 2_566 . . .
Zn1 O6 C2 O5 -172.9(2) 2_666 . . .
Zn1 O6 C2 C4 13.0(4) 2_666 . . .
C6 N1 C3 C4 0.9(4) . . . .
Zn1 N1 C3 C4 177.6(2) . . . .
C6 N1 C3 C1 -179.1(2) . . . .
Zn1 N1 C3 C1 -2.4(3) . . . .
O4 C1 C3 N1 179.3(2) . . . .
O3 C1 C3 N1 -0.1(4) . . . .
O4 C1 C3 C4 -0.7(4) . . . .
O3 C1 C3 C4 179.9(3) . . . .
C5 N2 C4 C3 1.2(4) . . . .
C5 N2 C4 C2 -178.6(2) . . . .
N1 C3 C4 N2 -2.0(4) . . . .
C1 C3 C4 N2 178.0(2) . . . .
N1 C3 C4 C2 177.8(2) . . . .
C1 C3 C4 C2 -2.2(4) . . . .
O5 C2 C4 N2 -86.5(3) . . . .
O6 C2 C4 N2 87.8(3) . . . .
O5 C2 C4 C3 93.7(3) . . . .
O6 C2 C4 C3 -92.0(3) . . . .
C4 N2 C5 C6 0.6(4) . . . .
C3 N1 C6 C5 0.9(4) . . . .
Zn1 N1 C6 C5 -175.1(2) . . . .
N2 C5 C6 N1 -1.8(5) . . . .
