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#$Date: 2022-03-18 09:44:18 +0200 (Fri, 18 Mar 2022) $
#$Revision: 273780 $
#$URL: file:///home/coder/svn-repositories/cod/cif/8/10/47/8104780.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_8104780
loop_
_publ_author_name
'Zheng, Huan'
'Feng, Sisi'
'Lu, Liping'
_publ_section_title
;
 Crystal structure of poly[dipoly[aqua-di(µ2-pyrazin-2-olato-κ2
 N:N′) zinc(II)], C8H8N4O3Zn
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              609
_journal_page_last               611
_journal_paper_doi               10.1515/ncrs-2021-0023
_journal_volume                  236
_journal_year                    2021
_chemical_formula_moiety         'C8 H8 N4 O3 Zn'
_chemical_formula_sum            'C8 H8 N4 O3 Zn'
_chemical_formula_weight         273.55
_space_group_crystal_system      tetragonal
_space_group_IT_number           116
_space_group_name_Hall           'P -4 -2c'
_space_group_name_H-M_alt        'P -4 c 2'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3400(10)
_cell_length_b                   7.3400(10)
_cell_length_c                   18.285(4)
_cell_measurement_reflns_used    3129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.092
_cell_measurement_theta_min      2.098
_cell_volume                     985.1(3)
_computing_cell_refinement       'Bruker SAINT [2]'
_computing_data_collection       'HKL 2000 [1]'
_computing_data_reduction        'HKL 2000 [1]'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 [5]'
_computing_structure_solution    'SHELXS-97 [3,4]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  mar555
_diffrn_measurement_method       'oscillation mode'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.720
_diffrn_reflns_av_R_equivalents  0.0648
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            4206
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.595
_diffrn_reflns_theta_max         29.304
_diffrn_reflns_theta_min         2.257
_diffrn_source                   'synchrotron, 3W1A at BSRF'
_exptl_absorpt_coefficient_mu    2.490
_exptl_absorpt_correction_T_max  0.7802
_exptl_absorpt_correction_T_min  0.7798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.844
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.966
_refine_diff_density_rms         0.192
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.45(11)
_refine_ls_extinction_coef       0.033(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL-2014/7
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     76
_refine_ls_number_reflns         1298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0404
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0888P)²+0.1000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1189
_refine_ls_wR_factor_ref         0.1214
_reflns_Friedel_coverage         0.759
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                1194
_reflns_number_total             1298
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            suppl_j_ncrs-2021-0023_suppl.cif
_cod_data_source_block           C7
_cod_database_code               8104780
_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   0.789
_shelx_estimated_absorpt_t_max   0.789
loop_
_space_group_symop_operation_xyz
'x, y, z'
'y, -x, -z'
'-x, -y, z'
'-y, x, -z'
'-x, y, z+1/2'
'y, x, -z+1/2'
'x, -y, z+1/2'
'-y, -x, -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_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 1.0000 1.0000 0.0000 0.0095(3) Uani 1 4 d S T P . .
Zn2 Zn 0.5000 0.5000 0.2500 0.0088(3) Uani 1 4 d S T P . .
O1 O 0.2966(3) 0.7034(3) 0.2500 0.0175(6) Uani 1 2 d S T P . .
H1A H 0.2320 0.7455 0.2159 0.021 Uiso 1 1 d R U . . .
O2 O 1.1083(3) 0.7738(3) 0.12711(11) 0.0211(6) Uani 1 1 d . . . . .
N1 N 0.6498(3) 0.6443(3) 0.16651(12) 0.0130(5) Uani 1 1 d . . . . .
N2 N 0.8517(4) 0.8268(3) 0.06075(12) 0.0135(5) Uani 1 1 d . . . . .
C1 C 0.8255(4) 0.6630(4) 0.17325(14) 0.0144(6) Uani 1 1 d . . . . .
H1 H 0.8827 0.6123 0.2152 0.017 Uiso 1 1 calc R U . . .
C2 C 0.5665(4) 0.7166(4) 0.10582(16) 0.0180(6) Uani 1 1 d . . . . .
H2 H 0.4385 0.7052 0.0996 0.022 Uiso 1 1 calc R U . . .
C3 C 0.6690(4) 0.8054(4) 0.05416(17) 0.0173(6) Uani 1 1 d . . . . .
H3 H 0.6097 0.8537 0.0122 0.021 Uiso 1 1 calc R U . . .
C4 C 0.9380(4) 0.7568(4) 0.12042(15) 0.0141(6) 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
N2 Zn1 N2 107.80(7) 3_775 2_575
N2 Zn1 N2 107.80(7) 3_775 4_755
N2 Zn1 N2 112.86(13) 2_575 4_755
N2 Zn1 N2 112.86(13) 3_775 .
N2 Zn1 N2 107.81(7) 2_575 .
N2 Zn1 N2 107.81(7) 4_755 .
O1 Zn2 O1 180.0 . 3_665
O1 Zn2 N1 89.24(7) . 6
O1 Zn2 N1 90.76(7) 3_665 6
O1 Zn2 N1 89.24(7) . 3_665
O1 Zn2 N1 90.76(7) 3_665 3_665
N1 Zn2 N1 178.47(15) 6 3_665
O1 Zn2 N1 90.76(7) . 8_665
O1 Zn2 N1 89.24(7) 3_665 8_665
N1 Zn2 N1 89.99(12) 6 8_665
N1 Zn2 N1 90.03(12) 3_665 8_665
O1 Zn2 N1 90.76(7) . .
O1 Zn2 N1 89.24(7) 3_665 .
N1 Zn2 N1 90.03(12) 6 .
N1 Zn2 N1 89.99(12) 3_665 .
N1 Zn2 N1 178.47(15) 8_665 .
Zn2 O1 H1A 131.1 . .
C1 N1 C2 118.4(2) . .
C1 N1 Zn2 119.28(17) . .
C2 N1 Zn2 122.3(2) . .
C3 N2 C4 119.2(2) . .
C3 N2 Zn1 124.08(18) . .
C4 N2 Zn1 115.4(2) . .
N1 C1 C4 123.6(2) . .
N1 C1 H1 118.2 . .
C4 C1 H1 118.2 . .
C3 C2 N1 119.7(3) . .
C3 C2 H2 120.1 . .
N1 C2 H2 120.1 . .
N2 C3 C2 122.4(3) . .
N2 C3 H3 118.8 . .
C2 C3 H3 118.8 . .
O2 C4 N2 120.1(2) . .
O2 C4 C1 123.2(2) . .
N2 C4 C1 116.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 N2 2.009(2) 3_775
Zn1 N2 2.009(2) 2_575
Zn1 N2 2.009(2) 4_755
Zn1 N2 2.009(2) .
Zn2 O1 2.111(3) .
Zn2 O1 2.111(3) 3_665
Zn2 N1 2.159(2) 6
Zn2 N1 2.159(2) 3_665
Zn2 N1 2.159(2) 8_665
Zn2 N1 2.159(2) .
O1 H1A 0.8429 .
O2 C4 1.262(4) .
N1 C1 1.302(4) .
N1 C2 1.374(4) .
N2 C3 1.355(4) .
N2 C4 1.362(3) .
C1 C4 1.446(4) .
C1 H1 0.9500 .
C2 C3 1.372(4) .
C2 H2 0.9500 .
C3 H3 0.9500 .
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
O1 H1A O2 0.84 1.87 2.688(3) 163.0 1_455
C2 H2 O2 0.95 2.53 3.411(4) 155.2 1_455
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
C2 N1 C1 C4 0.3(4) . . . .
Zn2 N1 C1 C4 179.9(2) . . . .
C1 N1 C2 C3 0.2(4) . . . .
Zn2 N1 C2 C3 -179.4(2) . . . .
C4 N2 C3 C2 0.5(4) . . . .
Zn1 N2 C3 C2 -165.9(2) . . . .
N1 C2 C3 N2 -0.6(5) . . . .
C3 N2 C4 O2 179.3(3) . . . .
Zn1 N2 C4 O2 -13.2(3) . . . .
C3 N2 C4 C1 0.0(4) . . . .
Zn1 N2 C4 C1 167.52(19) . . . .
N1 C1 C4 O2 -179.6(3) . . . .
N1 C1 C4 N2 -0.4(4) . . . .
