#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/47/2214764.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2214764
loop_
_publ_author_name
'Gao, Yu-Xiang'
'Wang, Li-Bin'
'Niu, Yan-Ling'
'Hao, Lu-Jiang'
_publ_section_title
catena-Poly[[aqua(pyrazine-2-carboxylato-κ²N¹,O)zinc(II)]-μ-pyrazine-2-carboxylato-κ²N¹,O:N⁴]
_journal_coeditor_code           IS2188
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2143
_journal_page_last               m2143
_journal_paper_doi               10.1107/S1600536807033041
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn (C5 H3 N2 O2)2 (H2 O)]'
_chemical_formula_moiety         'C10 H8 N4 O5 Zn'
_chemical_formula_sum            'C10 H8 N4 O5 Zn'
_chemical_formula_weight         329.57
_chemical_name_systematic
;
catena-Poly[aquabis(pyrazine-2-carboxylato-κ²N¹,O)zinc(II)]-
μ-pyrazine-2-carboxylato-κ³N¹,O:N⁴]
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8932(6)
_cell_length_b                   9.7615(10)
_cell_length_c                   14.8921(15)
_cell_measurement_reflns_used    2347
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.72
_cell_measurement_theta_min      2.53
_cell_volume                     1147.43(19)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics    'SHELXTL (Bruker, 2001)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'φ and 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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0308
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6232
_diffrn_reflns_theta_full        26.51
_diffrn_reflns_theta_max         26.51
_diffrn_reflns_theta_min         2.49
_exptl_absorpt_coefficient_mu    2.169
_exptl_absorpt_correction_T_max  0.8123
_exptl_absorpt_correction_T_min  0.8123
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.908
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.977
_refine_diff_density_min         -0.338
_refine_ls_abs_structure_details 'Flack (1983), 974 Friedel pairs'
_refine_ls_abs_structure_Flack   0.469(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     188
_refine_ls_number_reflns         2353
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.000
_refine_ls_R_factor_all          0.0379
_refine_ls_R_factor_gt           0.0340
_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)+(0.072P)²+0.4177P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0923
_refine_ls_wR_factor_ref         0.0962
_reflns_number_gt                2200
_reflns_number_total             2353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            is2188.cif
_cod_data_source_block           I
_cod_database_code               2214764
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Zn Zn1 0.92678(6) 0.86587(4) 0.90927(3) 0.02030(14) Uani d . 1
C C1 0.6936(5) 0.6911(4) 0.8171(2) 0.0175(7) Uani d . 1
C C2 1.1621(5) 0.6694(4) 0.7997(3) 0.0207(8) Uani d . 1
H H2 1.2562 0.7111 0.8254 0.025 Uiso calc R 1
C C3 0.8722(4) 0.6460(4) 0.7893(2) 0.0155(7) Uani d . 1
C C4 1.1047(5) 1.0415(4) 0.7732(2) 0.0182(8) Uani d . 1
H H4 1.1989 0.9959 0.7960 0.022 Uiso calc R 1
C C5 0.8158(5) 1.0668(4) 0.7636(3) 0.0230(8) Uani d . 1
H H5 0.7069 1.0406 0.7801 0.028 Uiso calc R 1
C C6 0.6757(5) 1.0566(4) 1.0101(3) 0.0241(8) Uani d . 1
H H6 0.5873 1.0211 0.9760 0.029 Uiso calc R 1
C C7 0.6414(5) 1.1488(4) 1.0786(3) 0.0278(8) Uani d . 1
H H7 0.5299 1.1738 1.0901 0.033 Uiso calc R 1
C C8 0.9257(6) 1.1651(4) 1.1088(3) 0.0307(9) Uani d . 1
H H8 1.0146 1.2021 1.1418 0.037 Uiso calc R 1
C C9 0.9613(5) 1.0733(4) 1.0410(3) 0.0218(8) Uani d . 1
C C10 1.1434(5) 1.0288(4) 1.0192(3) 0.0214(8) Uani d . 1
H H1W 1.011(4) 0.703(6) 1.031(5) 0.080 Uiso d D 1
H H2W 0.839(5) 0.680(5) 1.015(5) 0.080 Uiso d D 1
N N1 0.7664(5) 1.2023(4) 1.1284(3) 0.0361(9) Uani d . 1
N N2 0.8349(4) 1.0186(3) 0.9928(2) 0.0183(6) Uani d . 1
N N3 1.0061(4) 0.7089(3) 0.8242(2) 0.0171(6) Uani d . 1
N N4 0.9497(4) 1.0051(3) 0.80119(19) 0.0189(6) Uani d . 1
O O1 1.1531(3) 0.9352(3) 0.95911(17) 0.0196(5) Uani d . 1
O O2 1.2633(4) 1.0798(4) 1.0587(2) 0.0402(8) Uani d . 1
O O3 0.6936(3) 0.7969(3) 0.86870(17) 0.0191(5) Uani d . 1
O O4 0.5686(3) 0.6308(3) 0.79110(18) 0.0275(6) Uani d . 1
O O5 0.9181(4) 0.7349(3) 1.01674(18) 0.0253(6) Uani d D 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O5 Zn1 O1 . . 87.28(11)
O5 Zn1 O3 . . 89.72(11)
O1 Zn1 O3 . . 175.86(11)
O5 Zn1 N2 . . 88.17(12)
O1 Zn1 N2 . . 81.37(12)
O3 Zn1 N2 . . 95.68(12)
O5 Zn1 N3 . . 91.51(12)
O1 Zn1 N3 . . 101.61(12)
O3 Zn1 N3 . . 81.32(11)
N2 Zn1 N3 . . 176.98(13)
O5 Zn1 N4 . . 176.63(14)
O1 Zn1 N4 . . 89.35(12)
O3 Zn1 N4 . . 93.64(11)
N2 Zn1 N4 . . 91.41(12)
N3 Zn1 N4 . . 89.09(11)
O4 C1 O3 . . 125.4(3)
O4 C1 C3 . . 121.5(3)
O3 C1 C3 . . 113.1(3)
N3 C2 C5 . 3_746 120.5(4)
N3 C2 H2 . . 119.7
C5 C2 H2 3_746 . 119.7
N3 C3 C4 . 3_746 119.7(3)
N3 C3 C1 . . 119.5(3)
C4 C3 C1 3_746 . 120.7(3)
N4 C4 C3 . 3_756 121.4(3)
N4 C4 H4 . . 119.3
C3 C4 H4 3_756 . 119.3
N4 C5 C2 . 3_756 120.7(4)
N4 C5 H5 . . 119.7
C2 C5 H5 3_756 . 119.7
N2 C6 C7 . . 120.4(4)
N2 C6 H6 . . 119.8
C7 C6 H6 . . 119.8
N1 C7 C6 . . 121.1(4)
N1 C7 H7 . . 119.5
C6 C7 H7 . . 119.5
N1 C8 C9 . . 121.8(4)
N1 C8 H8 . . 119.1
C9 C8 H8 . . 119.1
N2 C9 C8 . . 120.0(4)
N2 C9 C10 . . 118.1(3)
C8 C9 C10 . . 121.9(4)
O2 C10 O1 . . 125.5(4)
O2 C10 C9 . . 120.6(4)
O1 C10 C9 . . 113.9(3)
C7 N1 C8 . . 117.6(4)
C6 N2 C9 . . 119.1(3)
C6 N2 Zn1 . . 130.2(3)
C9 N2 Zn1 . . 110.3(3)
C3 N3 C2 . . 119.5(3)
C3 N3 Zn1 . . 109.8(2)
C2 N3 Zn1 . . 130.7(3)
C5 N4 C4 . . 118.1(3)
C5 N4 Zn1 . . 122.7(3)
C4 N4 Zn1 . . 119.0(2)
C10 O1 Zn1 . . 115.9(2)
C1 O3 Zn1 . . 116.0(2)
Zn1 O5 H1W . . 114(5)
Zn1 O5 H2W . . 114(5)
H1W O5 H2W . . 116(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O5 . 2.049(2)
Zn1 O1 . 2.050(3)
Zn1 O3 . 2.051(3)
Zn1 N2 . 2.073(3)
Zn1 N3 . 2.085(3)
Zn1 N4 . 2.114(3)
C1 O4 . 1.213(5)
C1 O3 . 1.287(5)
C1 C3 . 1.534(5)
C2 N3 . 1.341(5)
C2 C5 3_746 1.386(5)
C2 H2 . 0.9300
C3 N3 . 1.328(5)
C3 C4 3_746 1.392(5)
C4 N4 . 1.341(5)
C4 C3 3_756 1.392(5)
C4 H4 . 0.9300
C5 N4 . 1.339(5)
C5 C2 3_756 1.386(5)
C5 H5 . 0.9300
C6 N2 . 1.335(5)
C6 C7 . 1.386(6)
C6 H6 . 0.9300
C7 N1 . 1.340(6)
C7 H7 . 0.9300
C8 N1 . 1.341(6)
C8 C9 . 1.379(6)
C8 H8 . 0.9300
C9 N2 . 1.339(5)
C9 C10 . 1.537(5)
C10 O2 . 1.220(5)
C10 O1 . 1.281(5)
O5 H1W . 0.82(4)
O5 H2W . 0.82(4)
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O5 H1W O3 4_567 0.82(4) 2.08(4) 2.781(4) 144(7)
O5 H2W O1 4_467 0.82(4) 1.89(2) 2.695(4) 166(8)
