#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/91/2219160.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_2219160
loop_
_publ_author_name
'Wen, Xiao-Chun'
_publ_section_title
catena-Poly[zinc(II)-bis[μ-5-(2-aminophenyl)tetrazolato]-κ³N¹,N⁵:N²;κ³N²:N¹,N⁵]
_journal_coeditor_code           RZ2234
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1033
_journal_paper_doi               10.1107/S1600536808021946
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Zn (C7 H6 N5)2]'
_chemical_formula_moiety         'C14 H12 N10 Zn'
_chemical_formula_sum            'C14 H12 N10 Zn'
_chemical_formula_weight         385.71
_chemical_name_systematic
;
catena-Poly[zinc(II)-bis[μ-5-(2-aminophenyl)tetrazolato]-
κ³N¹,N⁵:N²;κ³N²:N¹,N⁵]
;
_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                 94.972(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.6751(16)
_cell_length_b                   10.9051(14)
_cell_length_c                   25.321(5)
_cell_measurement_reflns_used    3668
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.4680
_cell_measurement_theta_min      3.0369
_cell_volume                     2936.6(8)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL/PC (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(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 Mercury2'
_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  0.0441
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            14618
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    1.696
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.745
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.701
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3343
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0376
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0386P)²+3.3164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0920
_reflns_number_gt                2859
_reflns_number_total             3343
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            rz2234.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219160
_cod_database_fobs_code          2219160
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 0.16630(3) 0.40663(2) 0.032125(11) 0.02512(10) Uani d . 1
N N4 0.11712(19) 0.60243(17) 0.02478(8) 0.0249(4) Uani d . 1
N N10 0.0847(2) 0.4084(2) 0.10837(9) 0.0323(5) Uani d . 1
H H10A 0.0285 0.4696 0.1097 0.048 Uiso d R 1
H H10B 0.0438 0.3365 0.1038 0.048 Uiso d R 1
C C10 0.1638(2) 0.4052(2) 0.15692(10) 0.0288(5) Uani d . 1
N N9 0.3503(2) 0.49221(19) 0.04291(9) 0.0310(5) Uani d . 1
H H9A 0.4105 0.4343 0.0445 0.046 Uiso d R 1
H H9B 0.3521 0.5348 0.0125 0.046 Uiso d R 1
C C9 0.2582(2) 0.3162(2) 0.16320(9) 0.0272(5) Uani d . 1
N N8 0.24495(18) 0.23775(18) 0.06944(8) 0.0245(4) Uani d . 1
C C1 0.1781(2) 0.6906(2) 0.05410(10) 0.0252(5) Uani d . 1
C C2 0.2884(2) 0.6711(2) 0.09210(10) 0.0283(5) Uani d . 1
C C14 0.3353(3) 0.3134(3) 0.21067(10) 0.0346(6) Uani d . 1
H H14A 0.3983 0.2545 0.2154 0.041 Uiso calc R 1
C C3 0.3720(2) 0.5736(2) 0.08704(11) 0.0291(5) Uani d . 1
C C13 0.3197(3) 0.3964(3) 0.25076(12) 0.0438(7) Uani d . 1
H H13A 0.3718 0.3934 0.2821 0.053 Uiso calc R 1
C C4 0.4704(3) 0.5554(3) 0.12574(13) 0.0404(7) Uani d . 1
H H4A 0.5265 0.4913 0.1222 0.048 Uiso calc R 1
C C7 0.3079(3) 0.7491(3) 0.13564(11) 0.0360(6) Uani d . 1
H H7A 0.2553 0.8163 0.1385 0.043 Uiso calc R 1
C C6 0.4044(3) 0.7281(3) 0.17470(12) 0.0437(7) Uani d . 1
H H6A 0.4142 0.7788 0.2043 0.052 Uiso calc R 1
C C5 0.4859(3) 0.6316(3) 0.16940(13) 0.0451(7) Uani d . 1
H H5A 0.5515 0.6177 0.1953 0.054 Uiso calc R 1
C C11 0.1483(3) 0.4882(3) 0.19728(12) 0.0414(7) Uani d . 1
H H11A 0.0852 0.5470 0.1931 0.050 Uiso calc R 1
C C12 0.2265(3) 0.4838(3) 0.24397(12) 0.0473(8) Uani d . 1
H H12A 0.2160 0.5402 0.2708 0.057 Uiso calc R 1
C C8 0.2794(2) 0.2265(2) 0.12170(9) 0.0250(5) Uani d . 1
N N6 0.3457(2) 0.0666(2) 0.08495(9) 0.0380(6) Uani d . 1
N N5 0.3411(2) 0.1218(2) 0.13199(9) 0.0368(5) Uani d . 1
N N7 0.2890(2) 0.13536(19) 0.04763(8) 0.0280(4) Uani d . 1
N N1 0.1206(2) 0.79890(19) 0.04653(9) 0.0330(5) Uani d . 1
N N2 0.0204(2) 0.77701(19) 0.01204(9) 0.0334(5) Uani d . 1
N N3 0.01805(19) 0.65985(19) -0.00074(9) 0.0282(5) Uani 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
N7 Zn1 N9 7 . 86.46(8)
N7 Zn1 N3 7 5_565 81.63(8)
N9 Zn1 N3 . 5_565 165.18(8)
N7 Zn1 N10 7 . 164.38(9)
N9 Zn1 N10 . . 108.10(9)
N3 Zn1 N10 5_565 . 84.76(9)
N7 Zn1 N8 7 . 96.71(7)
N9 Zn1 N8 . . 89.91(8)
N3 Zn1 N8 5_565 . 100.18(8)
N10 Zn1 N8 . . 78.16(8)
N7 Zn1 N4 7 . 101.33(8)
N9 Zn1 N4 . . 78.48(8)
N3 Zn1 N4 5_565 . 95.19(8)
N10 Zn1 N4 . . 87.46(8)
N8 Zn1 N4 . . 157.80(8)
N3 N4 C1 . . 104.77(18)
N3 N4 Zn1 . . 131.56(16)
C1 N4 Zn1 . . 123.01(16)
C10 N10 Zn1 . . 120.53(17)
C10 N10 H10A . . 109.5
Zn1 N10 H10A . . 110.9
C10 N10 H10B . . 109.5
Zn1 N10 H10B . . 96.0
H10A N10 H10B . . 109.5
C11 C10 C9 . . 120.0(2)
C11 C10 N10 . . 121.2(2)
C9 C10 N10 . . 118.8(2)
C3 N9 Zn1 . . 116.66(16)
C3 N9 H9A . . 109.5
Zn1 N9 H9A . . 109.8
C3 N9 H9B . . 109.5
Zn1 N9 H9B . . 101.6
H9A N9 H9B . . 109.5
C10 C9 C14 . . 118.6(2)
C10 C9 C8 . . 122.4(2)
C14 C9 C8 . . 119.0(2)
C8 N8 N7 . . 104.58(19)
C8 N8 Zn1 . . 123.94(16)
N7 N8 Zn1 . . 130.57(15)
N1 C1 N4 . . 110.9(2)
N1 C1 C2 . . 123.6(2)
N4 C1 C2 . . 125.4(2)
C7 C2 C3 . . 118.9(2)
C7 C2 C1 . . 119.1(2)
C3 C2 C1 . . 122.0(2)
C13 C14 C9 . . 121.2(3)
C13 C14 H14A . . 119.4
C9 C14 H14A . . 119.4
C4 C3 C2 . . 119.5(3)
C4 C3 N9 . . 121.7(2)
C2 C3 N9 . . 118.8(2)
C12 C13 C14 . . 119.6(3)
C12 C13 H13A . . 120.2
C14 C13 H13A . . 120.2
C5 C4 C3 . . 120.7(3)
C5 C4 H4A . . 119.6
C3 C4 H4A . . 119.6
C6 C7 C2 . . 121.0(3)
C6 C7 H7A . . 119.5
C2 C7 H7A . . 119.5
C5 C6 C7 . . 119.6(3)
C5 C6 H6A . . 120.2
C7 C6 H6A . . 120.2
C6 C5 C4 . . 120.2(3)
C6 C5 H5A . . 119.9
C4 C5 H5A . . 119.9
C10 C11 C12 . . 120.3(3)
C10 C11 H11A . . 119.9
C12 C11 H11A . . 119.9
C13 C12 C11 . . 120.3(3)
C13 C12 H12A . . 119.8
C11 C12 H12A . . 119.8
N5 C8 N8 . . 111.0(2)
N5 C8 C9 . . 122.4(2)
N8 C8 C9 . . 126.6(2)
N7 N6 N5 . . 109.5(2)
C8 N5 N6 . . 105.5(2)
N6 N7 N8 . . 109.5(2)
N6 N7 Zn1 . 7 115.23(16)
N8 N7 Zn1 . 7 132.09(16)
C1 N1 N2 . . 105.5(2)
N3 N2 N1 . . 109.2(2)
N2 N3 N4 . . 109.6(2)
N2 N3 Zn1 . 5_565 114.14(16)
N4 N3 Zn1 . 5_565 131.85(16)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Zn1 N7 7 2.164(2)
Zn1 N9 . 2.170(2)
Zn1 N3 5_565 2.181(2)
Zn1 N10 . 2.186(2)
Zn1 N8 . 2.2027(19)
Zn1 N4 . 2.2028(19)
N4 N3 . 1.345(3)
N4 C1 . 1.348(3)
N10 C10 . 1.430(3)
N10 H10A . 0.9000
N10 H10B . 0.9001
C10 C11 . 1.386(4)
C10 C9 . 1.397(3)
N9 C3 . 1.430(3)
N9 H9A . 0.9000
N9 H9B . 0.9001
C9 C14 . 1.398(3)
C9 C8 . 1.467(3)
N8 C8 . 1.348(3)
N8 N7 . 1.348(3)
C1 N1 . 1.337(3)
C1 C2 . 1.470(3)
C2 C7 . 1.394(4)
C2 C3 . 1.401(4)
C14 C13 . 1.381(4)
C14 H14A . 0.9300
C3 C4 . 1.387(4)
C13 C12 . 1.377(4)
C13 H13A . 0.9300
C4 C5 . 1.381(5)
C4 H4A . 0.9300
C7 C6 . 1.384(4)
C7 H7A . 0.9300
C6 C5 . 1.380(4)
C6 H6A . 0.9300
C5 H5A . 0.9300
C11 C12 . 1.388(4)
C11 H11A . 0.9300
C12 H12A . 0.9300
C8 N5 . 1.333(3)
N6 N7 . 1.312(3)
N6 N5 . 1.339(3)
N7 Zn1 7 2.164(2)
N1 N2 . 1.342(3)
N2 N3 . 1.318(3)
N3 Zn1 5_565 2.181(2)
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
N10 H10A N6 3_455 0.90 2.26 3.095(3) 154.1
N9 H9A N2 3_545 0.90 2.27 3.108(3) 154.5
N9 H9B N1 7_565 0.90 2.38 3.246(3) 160.3
N9 H9B N2 7_565 0.90 2.57 3.242(3) 132.1
