#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/81/2018150.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_2018150
loop_
_publ_author_name
'Han, Lei'
'Xu, Lan-Ping'
'Zhao, Wen-Na'
_publ_section_title
;
 A chiral interdigitated supramolecular network assembled from
 single-stranded helical tubes
;
_journal_coeditor_code           KY3002
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m227
_journal_page_last               m229
_journal_paper_doi               10.1107/S0108270111022566
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C8 H5 N O4) (C5 H5 N)2]'
_chemical_formula_moiety         'C18 H15 N3 O4 Zn'
_chemical_formula_sum            'C18 H15 N3 O4 Zn'
_chemical_formula_weight         402.70
_chemical_name_systematic
;
catena-poly[[bis(pyridine-κN)zinc(II)]-μ-2-aminobenzene-1,4-
dicarboxylato-κ⁴O¹,O^1'^:O⁴,O^4'^]
;
_space_group_IT_number           78
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4cw'
_symmetry_space_group_name_H-M   'P 43'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.42430(10)
_cell_length_b                   8.42430(10)
_cell_length_c                   25.6975(9)
_cell_measurement_reflns_used    3397
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      3.77
_cell_volume                     1823.72(7)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_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  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0846
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11175
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.374
_exptl_absorpt_correction_T_max  0.7707
_exptl_absorpt_correction_T_min  0.7164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.474
_refine_diff_density_min         -0.293
_refine_ls_abs_structure_details 'Flack (1983), 1546 Friedel pairs'
_refine_ls_abs_structure_Flack   0.030(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         3172
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0204P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0680
_refine_ls_wR_factor_ref         0.0706
_reflns_number_gt                2082
_reflns_number_total             3172
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ky3002.cif
_cod_data_source_block           I
_cod_database_code               2018150
_cod_database_fobs_code          2018150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x, z+3/4'
'-x, -y, z+1/2'
'y, -x, z+1/4'
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_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.13367(7) 0.28865(6) 0.22997(3) 0.05215(18) Uani d . 1 1 . .
O O1 0.0108(5) 0.3604(4) 0.29281(14) 0.0684(10) Uani d . 1 1 . .
O O2 -0.1383(4) 0.4001(4) 0.22471(16) 0.0665(10) Uani d . 1 1 . .
O O3 -0.6869(7) 0.7693(6) 0.39686(18) 0.1087(16) Uani d . 1 1 . .
O O4 -0.4988(6) 0.7690(5) 0.45486(19) 0.0921(16) Uani d . 1 1 . .
N N1 0.0322(5) 0.0729(5) 0.21115(18) 0.0555(13) Uani d . 1 1 . .
N N2 0.3322(5) 0.1989(6) 0.26715(17) 0.0597(12) Uani d . 1 1 . .
N N3 -0.6359(8) 0.6390(7) 0.3017(3) 0.139(2) Uani d . 1 1 . .
H H3B -0.7069 0.6858 0.3202 0.166 Uiso calc R 1 1 . .
H H3C -0.6574 0.6106 0.2703 0.166 Uiso calc R 1 1 . .
C C1 -0.1159(7) 0.4141(6) 0.2713(2) 0.0518(14) Uani d . 1 1 . .
C C2 -0.2307(7) 0.4956(6) 0.3073(2) 0.0497(15) Uani d . 1 1 . .
C C3 -0.1873(7) 0.5372(6) 0.3570(2) 0.0640(16) Uani d . 1 1 . .
H H3A -0.0863 0.5133 0.3693 0.077 Uiso calc R 1 1 . .
C C4 -0.2944(9) 0.6144(7) 0.3883(2) 0.0756(19) Uani d . 1 1 . .
H H4A -0.2636 0.6425 0.4218 0.091 Uiso calc R 1 1 . .
C C5 -0.4462(8) 0.6519(7) 0.3720(3) 0.0607(16) Uani d . 1 1 . .
C C6 -0.4836(6) 0.6087(6) 0.3228(3) 0.0583(15) Uani d . 1 1 . .
C C7 -0.3820(6) 0.5343(5) 0.2872(3) 0.0622(16) Uani d . 1 1 . .
H H7A -0.4118 0.5122 0.2531 0.075 Uiso calc R 1 1 . .
C C8 -0.5454(10) 0.7367(8) 0.4115(3) 0.078(2) Uani d . 1 1 . .
C C9 0.4413(8) 0.1131(8) 0.2414(3) 0.092(2) Uani d . 1 1 . .
H H9A 0.4324 0.1058 0.2054 0.111 Uiso calc R 1 1 . .
C C10 0.5621(9) 0.0377(9) 0.2644(4) 0.113(3) Uani d . 1 1 . .
H H10A 0.6341 -0.0211 0.2449 0.136 Uiso calc R 1 1 . .
C C11 0.5773(9) 0.0489(9) 0.3167(4) 0.100(2) Uani d . 1 1 . .
H H11A 0.6596 -0.0033 0.3337 0.121 Uiso calc R 1 1 . .
C C12 0.4739(9) 0.1348(9) 0.3435(3) 0.087(2) Uani d . 1 1 . .
H H12A 0.4838 0.1441 0.3794 0.104 Uiso calc R 1 1 . .
C C13 0.3527(7) 0.2094(8) 0.3182(2) 0.0699(15) Uani d . 1 1 . .
H H13A 0.2817 0.2701 0.3374 0.084 Uiso calc R 1 1 . .
C C14 -0.0490(7) 0.0512(8) 0.1669(3) 0.0773(18) Uani d . 1 1 . .
H H14A -0.0489 0.1324 0.1424 0.093 Uiso calc R 1 1 . .
C C15 -0.1310(8) -0.0826(10) 0.1560(3) 0.096(2) Uani d . 1 1 . .
H H15A -0.1881 -0.0925 0.1252 0.115 Uiso calc R 1 1 . .
C C16 -0.1274(10) -0.2025(9) 0.1915(4) 0.101(3) Uani d . 1 1 . .
H H16A -0.1851 -0.2950 0.1857 0.121 Uiso calc R 1 1 . .
C C17 -0.0399(8) -0.1867(7) 0.2351(4) 0.101(2) Uani d . 1 1 . .
H H17A -0.0323 -0.2709 0.2583 0.122 Uiso calc R 1 1 . .
C C18 0.0372(7) -0.0488(8) 0.2452(3) 0.082(2) Uani d . 1 1 . .
H H18A 0.0941 -0.0380 0.2760 0.098 Uiso calc R 1 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
_geom_angle_publ_flag
O1 Zn1 N1 . . 103.86(15) y
O1 Zn1 N2 . . 98.92(17) y
N1 Zn1 N2 . . 96.93(19) y
O1 Zn1 O4 . 2_664 101.20(18) y
N1 Zn1 O4 . 2_664 148.31(19) y
N2 Zn1 O4 . 2_664 98.03(19) y
O1 Zn1 O3 . 2_664 154.57(18) y
N1 Zn1 O3 . 2_664 90.48(18) y
N2 Zn1 O3 . 2_664 100.06(17) y
O4 Zn1 O3 2_664 2_664 59.46(17) y
O1 Zn1 O2 . . 56.93(14) y
N1 Zn1 O2 . . 86.47(15) y
N2 Zn1 O2 . . 155.54(15) y
O4 Zn1 O2 2_664 . 91.23(15) y
O3 Zn1 O2 2_664 . 104.13(16) y
O1 Zn1 C8 . 2_664 128.5(3) ?
N1 Zn1 C8 . 2_664 120.5(3) ?
N2 Zn1 C8 . 2_664 100.16(18) ?
O4 Zn1 C8 2_664 2_664 28.9(2) ?
O3 Zn1 C8 2_664 2_664 30.6(2) ?
O2 Zn1 C8 . 2_664 98.84(18) ?
O1 Zn1 C1 . . 29.22(15) ?
N1 Zn1 C1 . . 96.88(17) ?
N2 Zn1 C1 . . 128.13(19) ?
O4 Zn1 C1 2_664 . 95.56(18) ?
O3 Zn1 C1 2_664 . 129.50(19) ?
O2 Zn1 C1 . . 27.77(14) ?
C8 Zn1 C1 2_664 . 114.6(2) ?
C1 O1 Zn1 . . 100.9(3) ?
C1 O2 Zn1 . . 80.8(3) ?
C8 O3 Zn1 . 4_465 83.5(4) ?
C8 O4 Zn1 . 4_465 95.5(5) ?
C14 N1 C18 . . 117.6(5) ?
C14 N1 Zn1 . . 122.0(4) ?
C18 N1 Zn1 . . 120.3(4) ?
C13 N2 C9 . . 115.7(5) ?
C13 N2 Zn1 . . 122.5(4) ?
C9 N2 Zn1 . . 121.5(4) ?
C6 N3 H3B . . 120.0 ?
C6 N3 H3C . . 120.0 ?
H3B N3 H3C . . 120.0 ?
O2 C1 O1 . . 121.1(5) ?
O2 C1 C2 . . 123.2(5) ?
O1 C1 C2 . . 115.6(6) ?
O2 C1 Zn1 . . 71.4(3) ?
O1 C1 Zn1 . . 49.9(2) ?
C2 C1 Zn1 . . 164.6(5) ?
C3 C2 C7 . . 121.4(5) ?
C3 C2 C1 . . 121.1(5) ?
C7 C2 C1 . . 117.5(5) ?
C2 C3 C4 . . 119.4(6) ?
C2 C3 H3A . . 120.3 ?
C4 C3 H3A . . 120.3 ?
C3 C4 C5 . . 122.6(6) ?
C3 C4 H4A . . 118.7 ?
C5 C4 H4A . . 118.7 ?
C6 C5 C4 . . 115.9(6) ?
C6 C5 C8 . . 129.2(7) ?
C4 C5 C8 . . 114.9(7) ?
C5 C6 C7 . . 126.0(5) ?
C5 C6 N3 . . 121.4(6) ?
C7 C6 N3 . . 112.5(6) ?
C6 C7 C2 . . 114.6(6) ?
C6 C7 H7A . . 122.7 ?
C2 C7 H7A . . 122.7 ?
O4 C8 O3 . . 121.6(7) ?
O4 C8 C5 . . 123.3(8) ?
O3 C8 C5 . . 115.1(8) ?
O4 C8 Zn1 . 4_465 55.7(4) ?
O3 C8 Zn1 . 4_465 65.9(4) ?
C5 C8 Zn1 . 4_465 177.2(5) ?
C10 C9 N2 . . 123.9(7) ?
C10 C9 H9A . . 118.0 ?
N2 C9 H9A . . 118.0 ?
C9 C10 C11 . . 118.6(8) ?
C9 C10 H10A . . 120.7 ?
C11 C10 H10A . . 120.7 ?
C12 C11 C10 . . 119.5(8) ?
C12 C11 H11A . . 120.3 ?
C10 C11 H11A . . 120.3 ?
C11 C12 C13 . . 119.7(7) ?
C11 C12 H12A . . 120.2 ?
C13 C12 H12A . . 120.2 ?
N2 C13 C12 . . 122.6(6) ?
N2 C13 H13A . . 118.7 ?
C12 C13 H13A . . 118.7 ?
N1 C14 C15 . . 123.4(6) ?
N1 C14 H14A . . 118.3 ?
C15 C14 H14A . . 118.3 ?
C14 C15 C16 . . 117.9(7) ?
C14 C15 H15A . . 121.0 ?
C16 C15 H15A . . 121.0 ?
C17 C16 C15 . . 119.7(7) ?
C17 C16 H16A . . 120.1 ?
C15 C16 H16A . . 120.1 ?
C16 C17 C18 . . 120.4(7) ?
C16 C17 H17A . . 119.8 ?
C18 C17 H17A . . 119.8 ?
N1 C18 C17 . . 120.8(6) ?
N1 C18 H18A . . 119.6 ?
C17 C18 H18A . . 119.6 ?
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
Zn1 O1 . 2.011(3) y
Zn1 N1 . 2.066(4) y
Zn1 N2 . 2.069(5) y
Zn1 O4 2_664 2.072(5) y
Zn1 O3 2_664 2.296(5) y
Zn1 O2 . 2.480(3) y
Zn1 C8 2_664 2.498(7) ?
Zn1 C1 . 2.582(5) ?
O1 C1 . 1.284(6) ?
O2 C1 . 1.219(6) ?
O3 C8 . 1.279(8) ?
O3 Zn1 4_465 2.296(5) ?
O4 C8 . 1.212(8) ?
O4 Zn1 4_465 2.072(4) ?
N1 C14 . 1.340(7) ?
N1 C18 . 1.348(6) ?
N2 C13 . 1.325(6) ?
N2 C9 . 1.343(6) ?
N3 C6 . 1.416(8) ?
N3 H3B . 0.8600 ?
N3 H3C . 0.8600 ?
C1 C2 . 1.503(7) ?
C2 C3 . 1.374(7) ?
C2 C7 . 1.413(7) ?
C3 C4 . 1.373(7) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.382(8) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.353(7) ?
C5 C8 . 1.496(9) ?
C6 C7 . 1.401(7) ?
C7 H7A . 0.9300 ?
C8 Zn1 4_465 2.498(7) ?
C9 C10 . 1.337(8) ?
C9 H9A . 0.9300 ?
C10 C11 . 1.352(8) ?
C10 H10A . 0.9300 ?
C11 C12 . 1.326(10) ?
C11 H11A . 0.9300 ?
C12 C13 . 1.364(8) ?
C12 H12A . 0.9300 ?
C13 H13A . 0.9300 ?
C14 C15 . 1.351(8) ?
C14 H14A . 0.9300 ?
C15 C16 . 1.362(9) ?
C15 H15A . 0.9300 ?
C16 C17 . 1.347(10) ?
C16 H16A . 0.9300 ?
C17 C18 . 1.356(8) ?
C17 H17A . 0.9300 ?
C18 H18A . 0.9300 ?
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
N3 H3B O3 . 0.86 2.10 2.715(8) 128.1
N3 H3C O4 2_564 0.86 2.14 2.966(9) 161.9
