#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/85/2218512.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_2218512
loop_
_publ_author_name
'Li, Xiu-Zhi'
'Qu, Zhi-Rong'
_publ_section_title
;
 Poly[aqua[μ₃-5-(2-carboxylatophenyl)-1H-tetrazolato]zinc(II)]
;
_journal_coeditor_code           RZ2210
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m808
_journal_paper_doi               10.1107/S1600536808013688
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C8 H4 N4 O2) (H2 O)]'
_chemical_formula_moiety         'C8 H6 N4 O3 Zn'
_chemical_formula_sum            'C8 H6 N4 O3 Zn'
_chemical_formula_weight         271.56
_chemical_name_systematic
;
Poly[aqua[μ₃-5-(2-carboxylatophenyl)-1H-tetrazolato]zinc(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 114.39(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.696(8)
_cell_length_b                   7.1340(18)
_cell_length_c                   14.932(6)
_cell_measurement_reflns_used    1979
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4449
_cell_measurement_theta_min      3.0701
_cell_volume                     1910.9(12)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'PRPKAPPA (Ferguson, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Rigaku SCXmini'
_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  0.0845
_diffrn_reflns_av_sigmaI/netI    0.0713
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9320
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    2.567
_exptl_absorpt_correction_T_max  0.860
_exptl_absorpt_correction_T_min  0.835
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.888
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1088.0
_exptl_crystal_size_max          0.0700
_exptl_crystal_size_mid          0.0700
_exptl_crystal_size_min          0.0600
_refine_diff_density_max         0.634
_refine_diff_density_min         -0.602
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2173
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0757
_refine_ls_R_factor_gt           0.0495
_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)+(0.0929P)²+0.0509P] whereP=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1013
_refine_ls_wR_factor_ref         0.1119
_reflns_number_gt                1623
_reflns_number_total             2173
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2210.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2218512
_cod_database_fobs_code          2218512
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
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 1.0000 -0.31787(9) 0.2500 0.0245(2) Uani d S 1
Zn Zn2 1.0000 0.0000 0.5000 0.0242(2) Uani d S 1
C C1 0.9761(2) 0.3503(5) 0.3649(3) 0.0202(8) Uani d . 1
C C2 0.8990(2) 0.3170(6) 0.2905(3) 0.0213(8) Uani d . 1
C C3 0.8527(2) 0.4731(6) 0.2629(3) 0.0289(10) Uani d . 1
H H3 0.8693 0.5859 0.2959 0.035 Uiso calc R 1
C C4 0.7821(3) 0.4630(6) 0.1866(4) 0.0383(12) Uani d . 1
H H4 0.7514 0.5681 0.1693 0.046 Uiso calc R 1
C C5 0.7577(3) 0.2978(7) 0.1370(4) 0.0410(12) Uani d . 1
H H5 0.7104 0.2910 0.0858 0.049 Uiso calc R 1
C C6 0.8032(3) 0.1407(6) 0.1630(3) 0.0339(11) Uani d . 1
H H6 0.7864 0.0299 0.1279 0.041 Uiso calc R 1
C C7 0.8733(2) 0.1459(6) 0.2405(3) 0.0222(9) Uani d . 1
C C8 0.9165(2) -0.0327(5) 0.2671(3) 0.0217(9) Uani d . 1
N N1 1.0151(2) 0.2573(5) 0.4466(2) 0.0241(8) Uani d . 1
N N2 1.0788(2) 0.3533(5) 0.4939(3) 0.0295(9) Uani d . 1
N N3 1.0792(2) 0.4999(5) 0.4424(3) 0.0280(8) Uani d . 1
N N4 1.01491(19) 0.5018(4) 0.3598(2) 0.0220(7) Uani d . 1
O O1 0.91662(17) -0.1326(4) 0.1958(2) 0.0270(7) Uani d . 1
O O2 0.94994(17) -0.0846(4) 0.3536(2) 0.0314(7) Uani d . 1
O O1W 0.89412(16) 0.0990(4) 0.4984(2) 0.0322(7) Uani d . 1
H H1W 0.8913 0.0681 0.5497 0.048 Uiso d R 1
H H2W 0.8872 0.2061 0.5035 0.048 Uiso d R 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
O1 Zn1 O1 2_755 . 97.27(17)
O1 Zn1 N4 2_755 2_745 124.90(13)
O1 Zn1 N4 . 2_745 105.93(12)
O1 Zn1 N4 2_755 1_545 105.93(12)
O1 Zn1 N4 . 1_545 124.90(13)
N4 Zn1 N4 2_745 1_545 100.34(19)
N1 Zn2 N1 . 5_756 180.0000(10)
N1 Zn2 O2 . 5_756 93.81(13)
N1 Zn2 O2 5_756 5_756 86.19(13)
N1 Zn2 O2 . . 86.19(13)
N1 Zn2 O2 5_756 . 93.81(13)
O2 Zn2 O2 5_756 . 180.0000(10)
N1 Zn2 O1W . 5_756 90.11(13)
N1 Zn2 O1W 5_756 5_756 89.89(13)
O2 Zn2 O1W 5_756 5_756 92.66(12)
O2 Zn2 O1W . 5_756 87.34(12)
N1 Zn2 O1W . . 89.89(13)
N1 Zn2 O1W 5_756 . 90.11(13)
O2 Zn2 O1W 5_756 . 87.34(12)
O2 Zn2 O1W . . 92.66(12)
O1W Zn2 O1W 5_756 . 180.0000(10)
N1 C1 N4 . . 109.2(4)
N1 C1 C2 . . 129.5(4)
N4 C1 C2 . . 121.1(3)
C3 C2 C7 . . 119.2(4)
C3 C2 C1 . . 115.9(4)
C7 C2 C1 . . 124.5(4)
C4 C3 C2 . . 120.9(4)
C4 C3 H3 . . 119.5
C2 C3 H3 . . 119.5
C5 C4 C3 . . 119.8(4)
C5 C4 H4 . . 120.1
C3 C4 H4 . . 120.1
C4 C5 C6 . . 120.2(4)
C4 C5 H5 . . 119.9
C6 C5 H5 . . 119.9
C5 C6 C7 . . 121.1(4)
C5 C6 H6 . . 119.4
C7 C6 H6 . . 119.4
C6 C7 C2 . . 118.7(4)
C6 C7 C8 . . 117.4(4)
C2 C7 C8 . . 123.9(3)
O2 C8 O1 . . 121.1(4)
O2 C8 C7 . . 122.1(4)
O1 C8 C7 . . 116.8(4)
C1 N1 N2 . . 106.9(3)
C1 N1 Zn2 . . 132.8(3)
N2 N1 Zn2 . . 120.0(3)
N3 N2 N1 . . 109.3(3)
N2 N3 N4 . . 108.4(3)
C1 N4 N3 . . 106.3(3)
C1 N4 Zn1 . 1_565 131.8(3)
N3 N4 Zn1 . 1_565 121.1(3)
C8 O1 Zn1 . . 108.4(3)
C8 O2 Zn2 . . 145.6(3)
Zn2 O1W H1W . . 109.5
Zn2 O1W H2W . . 121.0
H1W O1W H2W . . 95.2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 O1 2_755 2.000(3)
Zn1 O1 . 2.000(3)
Zn1 N4 2_745 2.008(3)
Zn1 N4 1_545 2.008(3)
Zn2 N1 . 2.072(3)
Zn2 N1 5_756 2.072(3)
Zn2 O2 5_756 2.082(3)
Zn2 O2 . 2.082(3)
Zn2 O1W 5_756 2.193(3)
Zn2 O1W . 2.193(3)
C1 N1 . 1.321(5)
C1 N4 . 1.343(5)
C1 C2 . 1.484(5)
C2 C3 . 1.390(5)
C2 C7 . 1.411(5)
C3 C4 . 1.389(6)
C3 H3 . 0.9300
C4 C5 . 1.369(6)
C4 H4 . 0.9300
C5 C6 . 1.387(6)
C5 H5 . 0.9300
C6 C7 . 1.389(6)
C6 H6 . 0.9300
C7 C8 . 1.491(5)
C8 O2 . 1.240(5)
C8 O1 . 1.281(5)
N1 N2 . 1.345(5)
N2 N3 . 1.300(4)
N3 N4 . 1.353(5)
N4 Zn1 1_565 2.008(3)
O1W H1W . 0.8200
O1W H2W . 0.7851
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
O1W H1W O1 6_556 0.82 2.08 2.804(4) 147.2
O1W H2W N3 5_766 0.79 2.25 2.976(5) 155.0
