#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/63/2236345.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_2236345
loop_
_publ_author_name
'Tian, Yu-Guang'
_publ_section_title
;
 Poly[(μ₄-biphenyl-2,4'-dicarboxylato-κ⁵O²:O^2'^:O⁴:O⁴,O^4'^)zinc]
;
_journal_coeditor_code           HY2581
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1276
_journal_paper_doi               10.1107/S1600536812038901
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Zn (C14 H8 O4)]'
_chemical_formula_moiety         'C14 H8 O4 Zn'
_chemical_formula_sum            'C14 H8 O4 Zn'
_chemical_formula_weight         305.59
_chemical_name_systematic
;
Poly[(μ₄-biphenyl-2,4'-dicarboxylato-κ⁵O²:O^2'^:O⁴:O⁴,O^4'^)zinc]
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.702(8)
_cell_length_b                   7.178(4)
_cell_length_c                   25.368(15)
_cell_measurement_reflns_used    1609
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.66
_cell_measurement_theta_min      2.27
_cell_volume                     2313(2)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_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      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       'φ and ω 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  0.0595
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            10978
_diffrn_reflns_theta_full        25.19
_diffrn_reflns_theta_max         25.19
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    2.129
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.606
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1232.0
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.432
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2080
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0364
_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)+(0.0310P)²+1.2131P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0856
_reflns_number_gt                1453
_reflns_number_total             2080
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hy2581.cif
_cod_data_source_block           I
_cod_database_code               2236345
_cod_database_fobs_code          2236345
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_symmetry_multiplicity
Zn Zn1 0.75928(3) 0.20620(6) 0.422620(17) 0.03431(17) Uani d U 1 1
C C1 1.0994(3) 1.0497(6) 0.63381(14) 0.0321(9) Uani d . 1 1
C C2 1.0009(3) 1.0593(5) 0.66637(13) 0.0296(9) Uani d . 1 1
C C3 0.9958(3) 1.1891(6) 0.70684(16) 0.0443(11) Uani d . 1 1
H H3 1.0484 1.2787 0.7097 0.053 Uiso calc R 1 1
C C4 0.9143(3) 1.1879(6) 0.74286(16) 0.0499(12) Uani d . 1 1
H H4 0.9134 1.2734 0.7704 0.060 Uiso calc R 1 1
C C5 0.8346(3) 1.0598(6) 0.73783(15) 0.0472(11) Uani d . 1 1
H H5 0.7793 1.0581 0.7619 0.057 Uiso calc R 1 1
C C6 0.8373(3) 0.9341(5) 0.69682(15) 0.0371(10) Uani d . 1 1
H H6 0.7823 0.8497 0.6932 0.044 Uiso calc R 1 1
C C7 0.9202(3) 0.9289(5) 0.66038(13) 0.0289(9) Uani d . 1 1
C C8 0.9135(3) 0.7914(5) 0.61639(14) 0.0296(8) Uani d . 1 1
C C9 0.8928(3) 0.6051(6) 0.62683(15) 0.0381(10) Uani d . 1 1
H H9 0.8907 0.5633 0.6615 0.046 Uiso calc R 1 1
C C10 0.8751(3) 0.4808(6) 0.58591(15) 0.0412(10) Uani d . 1 1
H H10 0.8618 0.3561 0.5934 0.049 Uiso calc R 1 1
C C11 0.8772(3) 0.5406(5) 0.53420(14) 0.0319(9) Uani d . 1 1
C C12 0.9020(3) 0.7254(5) 0.52361(14) 0.0330(9) Uani d . 1 1
H H12 0.9066 0.7658 0.4889 0.040 Uiso calc R 1 1
C C13 0.9201(3) 0.8498(5) 0.56432(14) 0.0333(9) Uani d . 1 1
H H13 0.9367 0.9731 0.5567 0.040 Uiso calc R 1 1
C C14 0.8443(3) 0.4097(6) 0.49200(15) 0.0337(9) Uani d . 1 1
O O1 1.1384(2) 1.2024(4) 0.61869(12) 0.0545(8) Uani d . 1 1
O O2 1.13685(19) 0.8913(4) 0.62598(10) 0.0400(7) Uani d . 1 1
O O3 0.8129(2) 0.4737(3) 0.44709(10) 0.0398(6) Uani d U 1 1
O O4 0.8418(2) 0.2388(4) 0.49848(11) 0.0462(7) 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
O2 Zn1 O1 5_766 4_466 108.20(13)
O2 Zn1 O3 5_766 8_755 102.00(11)
O1 Zn1 O3 4_466 8_755 94.92(12)
O2 Zn1 O3 5_766 . 107.08(11)
O1 Zn1 O3 4_466 . 95.97(11)
O3 Zn1 O3 8_755 . 143.83(14)
O2 Zn1 O4 5_766 . 105.69(11)
O1 Zn1 O4 4_466 . 143.07(12)
O3 Zn1 O4 8_755 . 92.02(11)
O3 Zn1 O4 . . 59.85(10)
O2 C1 O1 . . 126.3(4)
O2 C1 C2 . . 116.6(3)
O1 C1 C2 . . 117.0(3)
C3 C2 C7 . . 119.7(4)
C3 C2 C1 . . 118.5(3)
C7 C2 C1 . . 121.4(3)
C4 C3 C2 . . 121.4(4)
C4 C3 H3 . . 119.3
C2 C3 H3 . . 119.3
C5 C4 C3 . . 119.7(4)
C5 C4 H4 . . 120.2
C3 C4 H4 . . 120.2
C4 C5 C6 . . 119.3(4)
C4 C5 H5 . . 120.3
C6 C5 H5 . . 120.3
C5 C6 C7 . . 122.3(4)
C5 C6 H6 . . 118.9
C7 C6 H6 . . 118.9
C2 C7 C6 . . 117.5(3)
C2 C7 C8 . . 124.5(3)
C6 C7 C8 . . 117.9(3)
C13 C8 C9 . . 118.9(3)
C13 C8 C7 . . 120.6(3)
C9 C8 C7 . . 120.3(3)
C10 C9 C8 . . 120.5(4)
C10 C9 H9 . . 119.8
C8 C9 H9 . . 119.8
C11 C10 C9 . . 120.5(4)
C11 C10 H10 . . 119.7
C9 C10 H10 . . 119.7
C10 C11 C12 . . 119.0(3)
C10 C11 C14 . . 118.9(4)
C12 C11 C14 . . 121.9(3)
C13 C12 C11 . . 120.6(3)
C13 C12 H12 . . 119.7
C11 C12 H12 . . 119.7
C12 C13 C8 . . 120.3(4)
C12 C13 H13 . . 119.8
C8 C13 H13 . . 119.8
O4 C14 O3 . . 117.5(3)
O4 C14 C11 . . 122.6(4)
O3 C14 C11 . . 119.9(4)
C1 O1 Zn1 . 4_566 139.1(3)
C1 O2 Zn1 . 5_766 133.6(3)
C14 O3 Zn1 . 8_765 135.3(2)
C14 O3 Zn1 . . 92.0(2)
Zn1 O3 Zn1 8_765 . 120.98(13)
C14 O4 Zn1 . . 90.1(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 O1 4_466 1.971(3) y
Zn1 O2 5_766 1.937(3) y
Zn1 O3 . 2.130(3) y
Zn1 O3 8_755 2.003(3) y
Zn1 O4 . 2.204(3) y
C1 O2 . 1.249(4) ?
C1 O1 . 1.263(4) ?
C1 C2 . 1.501(5) ?
C2 C3 . 1.388(5) ?
C2 C7 . 1.396(5) ?
C3 C4 . 1.380(6) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.374(6) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.378(5) ?
C5 H5 . 0.9300 ?
C6 C7 . 1.401(5) ?
C6 H6 . 0.9300 ?
C7 C8 . 1.493(5) ?
C8 C13 . 1.388(5) ?
C8 C9 . 1.389(5) ?
C9 C10 . 1.387(5) ?
C9 H9 . 0.9300 ?
C10 C11 . 1.381(5) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.390(5) ?
C11 C14 . 1.484(5) ?
C12 C13 . 1.384(5) ?
C12 H12 . 0.9300 ?
C13 H13 . 0.9300 ?
C14 O4 . 1.238(5) ?
C14 O3 . 1.292(4) ?
