#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/08/2230814.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_2230814
loop_
_publ_author_name
'Tang, Long'
'Wu, Ya-Pan'
'Fu, Feng'
'Hou, Xiang-Yang'
'Wei, Qing-Bo'
_publ_section_title
;
 catena-Poly[zinc(II)-bis[μ₂-3-(3-pyridyl)benzoato]-κ²O:N;κ²N:O]
;
_journal_coeditor_code           NG5177
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m894
_journal_paper_doi               10.1107/S1600536811021404
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C12 H8 N O2)2]'
_chemical_formula_moiety         'C24 H16 N2 O4 Zn'
_chemical_formula_sum            'C24 H16 N2 O4 Zn'
_chemical_formula_weight         461.76
_chemical_name_systematic
;
catena-Poly[zinc(II)-bis[μ₂-3-(3-pyridyl)benzoato]-
κ²O:N;κ²N:O]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 105.6310(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0512(8)
_cell_length_b                   12.0809(10)
_cell_length_c                   17.4872(14)
_cell_measurement_reflns_used    1527
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      21.12
_cell_measurement_theta_min      2.42
_cell_volume                     2044.9(3)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART'
_diffrn_measurement_method       'φ and 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  0.0504
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10620
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    1.235
_exptl_absorpt_correction_T_max  0.9076
_exptl_absorpt_correction_T_min  0.8364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.263
_refine_diff_density_min         -0.294
_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     280
_refine_ls_number_reflns         3616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0415
_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)+(0.0353P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0803
_refine_ls_wR_factor_ref         0.0947
_reflns_number_gt                2253
_reflns_number_total             3616
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ng5177.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2230814
_cod_database_fobs_code          2230814
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn Zn1 0.54736(4) 0.79354(4) 0.82510(2) 0.04985(17) Uani d . 1 1 . .
C C1 0.4220(4) 0.6225(3) 0.8717(2) 0.0479(9) Uani d . 1 1 . .
C C2 0.3496(3) 0.5541(3) 0.92062(18) 0.0401(9) Uani d . 1 1 . .
C C3 0.2852(4) 0.4556(3) 0.8909(2) 0.0478(10) Uani d . 1 1 . .
H H3 0.2882 0.4309 0.8410 0.057 Uiso calc R 1 1 . .
C C4 0.2170(4) 0.3943(3) 0.9347(2) 0.0525(10) Uani d . 1 1 . .
H H4 0.1750 0.3279 0.9146 0.063 Uiso calc R 1 1 . .
C C5 0.2105(4) 0.4308(3) 1.0087(2) 0.0473(9) Uani d . 1 1 . .
H H5 0.1635 0.3893 1.0379 0.057 Uiso calc R 1 1 . .
C C6 0.2743(3) 0.5295(3) 1.03928(18) 0.0389(9) Uani d . 1 1 . .
C C7 0.3441(3) 0.5902(3) 0.99507(18) 0.0415(9) Uani d . 1 1 . .
H H7 0.3879 0.6558 1.0155 0.050 Uiso calc R 1 1 . .
C C8 0.2645(4) 0.5697(3) 1.11789(18) 0.0379(8) Uani d . 1 1 . .
C C9 0.3784(4) 0.6111(3) 1.17361(18) 0.0415(9) Uani d . 1 1 . .
H H9 0.4620 0.6142 1.1604 0.050 Uiso calc R 1 1 . .
C C10 0.2537(4) 0.6462(3) 1.2631(2) 0.0519(10) Uani d . 1 1 . .
H H10 0.2495 0.6732 1.3123 0.062 Uiso calc R 1 1 . .
C C11 0.1359(4) 0.6076(3) 1.2119(2) 0.0556(11) Uani d . 1 1 . .
H H11 0.0529 0.6080 1.2259 0.067 Uiso calc R 1 1 . .
C C12 0.1416(4) 0.5679(3) 1.1389(2) 0.0512(10) Uani d . 1 1 . .
H H12 0.0624 0.5397 1.1037 0.061 Uiso calc R 1 1 . .
C C13 0.7782(4) 0.7247(3) 0.7844(2) 0.0525(10) Uani d . 1 1 . .
C C14 0.8517(4) 0.6655(3) 0.73188(19) 0.0444(9) Uani d . 1 1 . .
C C15 0.7794(4) 0.6278(3) 0.65703(19) 0.0449(9) Uani d . 1 1 . .
H H15 0.6856 0.6430 0.6380 0.054 Uiso calc R 1 1 . .
C C16 0.8458(4) 0.5675(3) 0.6104(2) 0.0474(10) Uani d . 1 1 . .
C C17 0.9861(4) 0.5446(3) 0.6400(2) 0.0607(11) Uani d . 1 1 . .
H H17 1.0310 0.5021 0.6102 0.073 Uiso calc R 1 1 . .
C C18 1.0589(4) 0.5845(3) 0.7132(2) 0.0664(12) Uani d . 1 1 . .
H H18 1.1535 0.5719 0.7317 0.080 Uiso calc R 1 1 . .
C C19 0.9909(4) 0.6432(3) 0.7588(2) 0.0553(10) Uani d . 1 1 . .
H H19 1.0400 0.6683 0.8087 0.066 Uiso calc R 1 1 . .
C C20 0.7694(4) 0.5294(3) 0.52977(19) 0.0475(9) Uani d . 1 1 . .
C C21 0.6937(4) 0.6032(3) 0.47544(19) 0.0494(10) Uani d . 1 1 . .
H H21 0.6875 0.6758 0.4918 0.059 Uiso calc R 1 1 . .
C C22 0.6343(4) 0.4723(4) 0.3773(2) 0.0625(12) Uani d . 1 1 . .
H H22 0.5881 0.4524 0.3256 0.075 Uiso calc R 1 1 . .
C C23 0.7069(5) 0.3932(4) 0.4277(3) 0.0826(15) Uani d . 1 1 . .
H H23 0.7096 0.3207 0.4102 0.099 Uiso calc R 1 1 . .
C C24 0.7762(5) 0.4218(4) 0.5045(2) 0.0742(13) Uani d . 1 1 . .
H H24 0.8270 0.3691 0.5390 0.089 Uiso calc R 1 1 . .
N N1 0.3752(3) 0.6471(2) 1.24571(15) 0.0437(7) Uani d . 1 1 . .
N N2 0.6278(3) 0.5766(3) 0.39999(16) 0.0497(8) Uani d . 1 1 . .
O O1 0.4801(2) 0.7115(2) 0.90317(13) 0.0540(7) Uani d . 1 1 . .
O O2 0.4192(3) 0.5923(2) 0.80425(14) 0.0648(8) Uani d . 1 1 . .
O O3 0.6515(3) 0.7467(2) 0.75352(14) 0.0635(8) Uani d . 1 1 . .
O O4 0.8408(3) 0.7481(3) 0.85317(16) 0.0880(10) Uani d . 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
O3 Zn1 O1 . . 131.25(11) ?
O3 Zn1 N1 . 4_575 99.90(11) ?
O1 Zn1 N1 . 4_575 105.38(11) ?
O3 Zn1 N2 . 4_576 116.65(12) ?
O1 Zn1 N2 . 4_576 95.30(11) ?
N1 Zn1 N2 4_575 4_576 106.30(12) ?
O2 C1 O1 . . 123.7(4) ?
O2 C1 C2 . . 119.4(4) ?
O1 C1 C2 . . 116.8(3) ?
C3 C2 C7 . . 119.3(3) ?
C3 C2 C1 . . 120.3(3) ?
C7 C2 C1 . . 120.4(3) ?
C4 C3 C2 . . 120.4(3) ?
C4 C3 H3 . . 119.8 ?
C2 C3 H3 . . 119.8 ?
C3 C4 C5 . . 120.4(4) ?
C3 C4 H4 . . 119.8 ?
C5 C4 H4 . . 119.8 ?
C4 C5 C6 . . 119.9(4) ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C7 C6 C5 . . 119.3(3) ?
C7 C6 C8 . . 120.9(3) ?
C5 C6 C8 . . 119.8(3) ?
C6 C7 C2 . . 120.7(3) ?
C6 C7 H7 . . 119.6 ?
C2 C7 H7 . . 119.6 ?
C12 C8 C9 . . 116.7(3) ?
C12 C8 C6 . . 121.9(3) ?
C9 C8 C6 . . 121.4(3) ?
N1 C9 C8 . . 123.6(3) ?
N1 C9 H9 . . 118.2 ?
C8 C9 H9 . . 118.2 ?
N1 C10 C11 . . 122.7(3) ?
N1 C10 H10 . . 118.7 ?
C11 C10 H10 . . 118.7 ?
C10 C11 C12 . . 118.8(4) ?
C10 C11 H11 . . 120.6 ?
C12 C11 H11 . . 120.6 ?
C11 C12 C8 . . 120.3(3) ?
C11 C12 H12 . . 119.9 ?
C8 C12 H12 . . 119.9 ?
O4 C13 O3 . . 123.9(4) ?
O4 C13 C14 . . 120.0(4) ?
O3 C13 C14 . . 116.1(3) ?
C19 C14 C15 . . 118.8(3) ?
C19 C14 C13 . . 120.3(3) ?
C15 C14 C13 . . 120.8(3) ?
C16 C15 C14 . . 120.8(3) ?
C16 C15 H15 . . 119.6 ?
C14 C15 H15 . . 119.6 ?
C15 C16 C17 . . 118.9(3) ?
C15 C16 C20 . . 120.8(3) ?
C17 C16 C20 . . 120.3(3) ?
C18 C17 C16 . . 120.4(4) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C17 C18 C19 . . 119.7(4) ?
C17 C18 H18 . . 120.2 ?
C19 C18 H18 . . 120.2 ?
C14 C19 C18 . . 121.3(4) ?
C14 C19 H19 . . 119.4 ?
C18 C19 H19 . . 119.4 ?
C21 C20 C24 . . 117.1(3) ?
C21 C20 C16 . . 120.3(3) ?
C24 C20 C16 . . 122.5(3) ?
N2 C21 C20 . . 123.9(3) ?
N2 C21 H21 . . 118.0 ?
C20 C21 H21 . . 118.0 ?
N2 C22 C23 . . 122.1(4) ?
N2 C22 H22 . . 119.0 ?
C23 C22 H22 . . 119.0 ?
C22 C23 C24 . . 119.5(4) ?
C22 C23 H23 . . 120.3 ?
C24 C23 H23 . . 120.3 ?
C20 C24 C23 . . 119.5(4) ?
C20 C24 H24 . . 120.3 ?
C23 C24 H24 . . 120.3 ?
C10 N1 C9 . . 117.8(3) ?
C10 N1 Zn1 . 4_576 120.6(2) ?
C9 N1 Zn1 . 4_576 121.5(2) ?
C22 N2 C21 . . 117.9(3) ?
C22 N2 Zn1 . 4_575 125.1(3) ?
C21 N2 Zn1 . 4_575 116.5(3) ?
C1 O1 Zn1 . . 109.3(2) ?
C13 O3 Zn1 . . 116.4(2) ?
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 O3 . 1.921(2) ?
Zn1 O1 . 1.949(2) ?
Zn1 N1 4_575 2.035(3) ?
Zn1 N2 4_576 2.064(3) ?
C1 O2 . 1.227(4) ?
C1 O1 . 1.276(4) ?
C1 C2 . 1.510(5) ?
C2 C3 . 1.387(5) ?
C2 C7 . 1.388(4) ?
C3 C4 . 1.374(5) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.385(4) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.391(4) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.385(4) ?
C6 C8 . 1.486(4) ?
C7 H7 . 0.9300 ?
C8 C12 . 1.380(4) ?
C8 C9 . 1.382(4) ?
C9 N1 . 1.343(4) ?
C9 H9 . 0.9300 ?
C10 N1 . 1.335(4) ?
C10 C11 . 1.361(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.380(5) ?
C11 H11 . 0.9300 ?
C12 H12 . 0.9300 ?
C13 O4 . 1.230(4) ?
C13 O3 . 1.270(4) ?
C13 C14 . 1.506(5) ?
C14 C19 . 1.377(5) ?
C14 C15 . 1.392(4) ?
C15 C16 . 1.391(5) ?
C15 H15 . 0.9300 ?
C16 C17 . 1.393(5) ?
C16 C20 . 1.485(5) ?
C17 C18 . 1.380(5) ?
C17 H17 . 0.9300 ?
C18 C19 . 1.379(5) ?
C18 H18 . 0.9300 ?
C19 H19 . 0.9300 ?
C20 C21 . 1.373(5) ?
C20 C24 . 1.380(5) ?
C21 N2 . 1.346(4) ?
C21 H21 . 0.9300 ?
C22 N2 . 1.327(4) ?
C22 C23 . 1.370(5) ?
C22 H22 . 0.9300 ?
C23 C24 . 1.381(5) ?
C23 H23 . 0.9300 ?
C24 H24 . 0.9300 ?
N1 Zn1 4_576 2.035(3) ?
N2 Zn1 4_575 2.064(3) ?
