#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/79/2227967.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_2227967
loop_
_publ_author_name
'Jiao, Chang-Mei'
_publ_section_title
;
 catena-Poly[[[tetraaquazinc(II)]-μ-1,4-bis(1,2,4-triazol-1-yl)butane-κ²N⁴:N^4'^]
 biphenyl-4,4'-dicarboxylate]
;
_journal_coeditor_code           RZ2494
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1404
_journal_paper_doi               10.1107/S160053681003970X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Zn (C8 H12 N6) (H2 O)4] (C14 H8 O4)'
_chemical_formula_moiety         'C8 H20 N6 O4 Zn 2+, C14 H8 O4 2-'
_chemical_formula_sum            'C22 H28 N6 O8 Zn'
_chemical_formula_weight         569.89
_chemical_name_systematic
;catena-Poly[[[tetraaquazinc(II)]-μ-1,4-bis(1,2,4-triazol-1-yl)butane-
κ²N⁴:N^4'^] biphenyl-4,4'-dicarboxylate]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                89.250(4)
_cell_angle_beta                 81.348(4)
_cell_angle_gamma                72.620(3)
_cell_formula_units_Z            1
_cell_length_a                   6.4344(15)
_cell_length_b                   7.1490(18)
_cell_length_c                   13.539(3)
_cell_measurement_reflns_used    1152
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      2.99
_cell_volume                     587.3(2)
_computing_cell_refinement       'SAINT (Bruker 2000)'
_computing_data_collection       'SMART (Bruker 2000)'
_computing_data_reduction        'SAINT (Bruker 2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       'phi and omega 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  0.0321
_diffrn_reflns_av_sigmaI/netI    0.0634
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3162
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    1.108
_exptl_absorpt_correction_T_max  0.828
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             296
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.468
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.924
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2237
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.924
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0403
_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)+(0.0317P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0796
_reflns_number_gt                1788
_reflns_number_total             2299
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            rz2494.cif
_cod_data_source_block           I
_cod_database_code               2227967
_cod_database_fobs_code          2227967
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.1236(5) 0.0898(4) 0.1819(2) 0.0408(7) Uani d . 1 . .
H H1A 0.0180 0.1181 0.1395 0.049 Uiso calc R 1 . .
C C2 0.4301(4) -0.0006(4) 0.23078(18) 0.0323(6) Uani d . 1 . .
H H2A 0.5802 -0.0473 0.2337 0.039 Uiso calc R 1 . .
C C3 0.2822(4) 0.0747(4) 0.41485(17) 0.0347(7) Uani d . 1 . .
H H3A 0.1835 0.0101 0.4519 0.042 Uiso calc R 1 . .
H H3B 0.2282 0.2125 0.4350 0.042 Uiso calc R 1 . .
C C4 0.5070(4) -0.0100(4) 0.44352(17) 0.0311(6) Uani d . 1 . .
H H4A 0.6059 0.0584 0.4103 0.037 Uiso calc R 1 . .
H H4B 0.5653 -0.1473 0.4224 0.037 Uiso calc R 1 . .
C C5 0.1402(5) 0.5973(4) 0.18630(19) 0.0319(6) Uani d . 1 . .
C C6 0.2502(4) 0.5703(4) 0.27840(17) 0.0275(6) Uani d . 1 . .
C C7 0.1272(4) 0.6255(4) 0.37179(19) 0.0375(7) Uani d . 1 . .
H H7 -0.0245 0.6825 0.3773 0.045 Uiso calc R 1 . .
C C8 0.2241(4) 0.5981(4) 0.45708(19) 0.0367(7) Uani d . 1 . .
H H8 0.1358 0.6366 0.5187 0.044 Uiso calc R 1 . .
C C9 0.4489(4) 0.5149(3) 0.45388(17) 0.0262(6) Uani d . 1 . .
C C10 0.5721(4) 0.4649(4) 0.35941(19) 0.0389(7) Uani d . 1 . .
H H10 0.7243 0.4120 0.3534 0.047 Uiso calc R 1 . .
C C11 0.4747(5) 0.4915(4) 0.27460(19) 0.0393(7) Uani d . 1 . .
H H11 0.5629 0.4552 0.2128 0.047 Uiso calc R 1 . .
N N1 0.3416(3) 0.0186(3) 0.14818(15) 0.0333(6) Uani d . 1 . .
N N2 0.0731(4) 0.1156(3) 0.27853(16) 0.0416(6) Uani d . 1 . .
N N3 0.2730(4) 0.0566(3) 0.30894(15) 0.0299(5) Uani d . 1 . .
O O1 0.6429(3) 0.2192(3) 0.04395(12) 0.0405(5) Uani d . 1 . .
H H1C 0.5383 0.3192 0.0681 0.049 Uiso d R 1 . .
H H1D 0.7103 0.2541 -0.0085 0.049 Uiso d R 1 . .
O O2 0.2224(3) 0.2334(3) -0.02699(13) 0.0459(5) Uani d . 1 . .
H H2C 0.2093 0.2385 -0.0886 0.055 Uiso d R 1 . .
H H2D 0.2284 0.3433 -0.0065 0.055 Uiso d R 1 . .
O O3 0.2593(3) 0.5246(3) 0.10408(13) 0.0407(5) Uani d . 1 . .
O O4 -0.0583(3) 0.6896(3) 0.19568(13) 0.0484(6) Uani d . 1 . .
Zn Zn1 0.5000 0.0000 0.0000 0.03341(17) Uani d S 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'
Zn Zn 0.2839 1.4301 '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'
H H 0.0000 0.0000 '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
_geom_angle_publ_flag
N2 C1 N1 . . 114.6(3) ?
N2 C1 H1A . . 122.7 ?
N1 C1 H1A . . 122.7 ?
N1 C2 N3 . . 109.7(2) ?
N1 C2 H2A . . 125.1 ?
N3 C2 H2A . . 125.1 ?
N3 C3 C4 . . 114.8(2) ?
N3 C3 H3A . . 108.6 ?
C4 C3 H3A . . 108.6 ?
N3 C3 H3B . . 108.6 ?
C4 C3 H3B . . 108.6 ?
H3A C3 H3B . . 107.5 ?
C3 C4 C4 . 2_656 109.7(3) ?
C3 C4 H4A . . 109.7 ?
C4 C4 H4A 2_656 . 109.7 ?
C3 C4 H4B . . 109.7 ?
C4 C4 H4B 2_656 . 109.7 ?
H4A C4 H4B . . 108.2 ?
O4 C5 O3 . . 124.7(2) ?
O4 C5 C6 . . 118.0(2) ?
O3 C5 C6 . . 117.3(2) ?
C11 C6 C7 . . 116.7(2) ?
C11 C6 C5 . . 122.7(2) ?
C7 C6 C5 . . 120.6(2) ?
C8 C7 C6 . . 121.5(2) ?
C8 C7 H7 . . 119.3 ?
C6 C7 H7 . . 119.3 ?
C7 C8 C9 . . 122.0(2) ?
C7 C8 H8 . . 119.0 ?
C9 C8 H8 . . 119.0 ?
C8 C9 C10 . . 116.1(2) ?
C8 C9 C9 . 2_666 121.5(3) ?
C10 C9 C9 . 2_666 122.4(3) ?
C11 C10 C9 . . 121.7(2) ?
C11 C10 H10 . . 119.2 ?
C9 C10 H10 . . 119.2 ?
C10 C11 C6 . . 122.0(2) ?
C10 C11 H11 . . 119.0 ?
C6 C11 H11 . . 119.0 ?
C2 N1 C1 . . 103.1(2) ?
C2 N1 Zn1 . . 128.25(18) ?
C1 N1 Zn1 . . 127.55(18) ?
C1 N2 N3 . . 102.5(2) ?
C2 N3 N2 . . 110.0(2) ?
C2 N3 C3 . . 131.7(2) ?
N2 N3 C3 . . 118.2(2) ?
Zn1 O1 H1C . . 108.1 ?
Zn1 O1 H1D . . 107.9 ?
H1C O1 H1D . . 107.4 ?
Zn1 O2 H2C . . 111.6 ?
Zn1 O2 H2D . . 111.7 ?
H2C O2 H2D . . 109.6 ?
N1 Zn1 N1 2_655 . 180.00(5) ?
N1 Zn1 O2 2_655 . 93.74(8) ?
N1 Zn1 O2 . . 86.26(8) ?
N1 Zn1 O2 2_655 2_655 86.26(8) ?
N1 Zn1 O2 . 2_655 93.74(8) ?
O2 Zn1 O2 . 2_655 180.00(9) ?
N1 Zn1 O1 2_655 . 93.19(8) ?
N1 Zn1 O1 . . 86.81(8) ?
O2 Zn1 O1 . . 87.85(8) ?
O2 Zn1 O1 2_655 . 92.15(8) ?
N1 Zn1 O1 2_655 2_655 86.81(8) ?
N1 Zn1 O1 . 2_655 93.19(8) ?
O2 Zn1 O1 . 2_655 92.15(8) ?
O2 Zn1 O1 2_655 2_655 87.85(8) ?
O1 Zn1 O1 . 2_655 180.00(10) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 N2 . 1.301(3) ?
C1 N1 . 1.350(3) ?
C1 H1A . 0.9300 ?
C2 N1 . 1.317(3) ?
C2 N3 . 1.323(3) ?
C2 H2A . 0.9300 ?
C3 N3 . 1.453(3) ?
C3 C4 . 1.500(4) ?
C3 H3A . 0.9700 ?
C3 H3B . 0.9700 ?
C4 C4 2_656 1.524(5) ?
C4 H4A . 0.9700 ?
C4 H4B . 0.9700 ?
C5 O4 . 1.238(3) ?
C5 O3 . 1.272(3) ?
C5 C6 . 1.507(4) ?
C6 C11 . 1.378(4) ?
C6 C7 . 1.381(3) ?
C7 C8 . 1.378(4) ?
C7 H7 . 0.9300 ?
C8 C9 . 1.384(4) ?
C8 H8 . 0.9300 ?
C9 C10 . 1.389(3) ?
C9 C9 2_666 1.481(5) ?
C10 C11 . 1.374(4) ?
C10 H10 . 0.9300 ?
C11 H11 . 0.9300 ?
N1 Zn1 . 2.096(2) ?
N2 N3 . 1.354(3) ?
O1 Zn1 . 2.1693(19) ?
O1 H1C . 0.8500 ?
O1 H1D . 0.8499 ?
O2 Zn1 . 2.1234(18) ?
O2 H2C . 0.8500 ?
O2 H2D . 0.8500 ?
Zn1 N1 2_655 2.096(2) ?
Zn1 O2 2_655 2.1234(18) ?
Zn1 O1 2_655 2.1693(19) ?
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
C2 H2A O4 1_645 0.93 2.50 3.342(3) 150.2
O1 H1D O3 2_665 0.85 2.07 2.825(3) 148.3
O1 H1C O3 . 0.85 1.95 2.783(2) 166.6
O2 H2C O4 2_565 0.85 1.85 2.642(3) 154.7
O2 H2D O3 . 0.85 2.06 2.839(3) 151.4
C3 H3B Cg . 0.97 2.82 3.552(3) 133.2
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N3 C3 C4 C4 . . . 2_656 -177.5(3) ?
O4 C5 C6 C11 . . . . -171.9(3) ?
O3 C5 C6 C11 . . . . 7.6(4) ?
O4 C5 C6 C7 . . . . 7.9(4) ?
O3 C5 C6 C7 . . . . -172.7(2) ?
C11 C6 C7 C8 . . . . -1.7(4) ?
C5 C6 C7 C8 . . . . 178.6(2) ?
C6 C7 C8 C9 . . . . 0.3(4) ?
C7 C8 C9 C10 . . . . 1.5(4) ?
C7 C8 C9 C9 . . . 2_666 -179.6(3) ?
C8 C9 C10 C11 . . . . -1.8(4) ?
C9 C9 C10 C11 2_666 . . . 179.3(3) ?
C9 C10 C11 C6 . . . . 0.4(5) ?
C7 C6 C11 C10 . . . . 1.3(4) ?
C5 C6 C11 C10 . . . . -178.9(3) ?
N3 C2 N1 C1 . . . . -0.2(3) ?
N3 C2 N1 Zn1 . . . . 168.47(17) ?
N2 C1 N1 C2 . . . . 0.1(3) ?
N2 C1 N1 Zn1 . . . . -168.61(19) ?
N1 C1 N2 N3 . . . . 0.0(3) ?
N1 C2 N3 N2 . . . . 0.2(3) ?
N1 C2 N3 C3 . . . . -176.2(2) ?
C1 N2 N3 C2 . . . . -0.1(3) ?
C1 N2 N3 C3 . . . . 176.9(2) ?
C4 C3 N3 C2 . . . . -9.0(4) ?
C4 C3 N3 N2 . . . . 174.8(2) ?
C2 N1 Zn1 O2 . . . . -141.6(2) ?
C1 N1 Zn1 O2 . . . . 24.4(2) ?
C2 N1 Zn1 O2 . . . 2_655 38.4(2) ?
C1 N1 Zn1 O2 . . . 2_655 -155.6(2) ?
C2 N1 Zn1 O1 . . . . -53.5(2) ?
C1 N1 Zn1 O1 . . . . 112.5(2) ?
C2 N1 Zn1 O1 . . . 2_655 126.5(2) ?
C1 N1 Zn1 O1 . . . 2_655 -67.5(2) ?
