#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/11/2231169.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_2231169
loop_
_publ_author_name
'Cai, Xue'
_publ_section_title
;
 catena-Poly[[(1,10-phenanthroline)zinc]-μ-2,2'-oxydibenzoato]
;
_journal_coeditor_code           IS2747
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1157
_journal_paper_doi               10.1107/S160053681102856X
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Zn (C14 H8 O5) (C12 H8 N2)]'
_chemical_formula_moiety         'C26 H16 N2 O5 Zn'
_chemical_formula_sum            'C26 H16 N2 O5 Zn'
_chemical_formula_weight         501.78
_chemical_name_systematic
;
catena-Poly[[(1,10-phenanthroline)zinc]-μ-2,2'-oxydibenzoato]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 90.184(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.7033(18)
_cell_length_b                   17.403(4)
_cell_length_c                   16.230(4)
_cell_measurement_reflns_used    1776
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.85
_cell_measurement_theta_min      2.34
_cell_volume                     2175.8(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0560
_diffrn_reflns_av_sigmaI/netI    0.0690
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10511
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.72
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.487
_refine_diff_density_min         -0.408
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         3843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.935
_refine_ls_R_factor_all          0.0917
_refine_ls_R_factor_gt           0.0440
_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)+(0.0558P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1121
_reflns_number_gt                2320
_reflns_number_total             3843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            is2747.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2231169
_cod_database_fobs_code          2231169
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
_atom_site_symmetry_multiplicity
Zn Zn1 0.13817(6) 0.13631(3) 0.83696(3) 0.04575(18) Uani d . 1 1
O O3 -0.2343(3) 0.10169(15) 0.42299(15) 0.0501(7) Uani d . 1 1
O O4 -0.1006(3) 0.32154(16) 0.33955(16) 0.0508(7) Uani d . 1 1
N N1 0.2187(4) 0.02020(18) 0.83600(18) 0.0427(8) Uani d . 1 1
O O5 -0.3157(3) 0.24285(15) 0.36218(17) 0.0576(8) Uani d . 1 1
O O2 -0.0997(3) 0.14036(15) 0.78576(15) 0.0505(7) Uani d . 1 1
C C25 0.2064(5) 0.0400(2) 0.9814(2) 0.0449(10) Uani d . 1 1
O O1 0.1008(3) 0.14258(19) 0.69057(16) 0.0687(9) Uani d . 1 1
N N2 0.1358(4) 0.1102(2) 0.96511(19) 0.0488(8) Uani d . 1 1
C C18 0.3184(5) -0.0821(3) 0.9262(3) 0.0527(11) Uani d . 1 1
C C26 0.2485(4) -0.0083(2) 0.9126(2) 0.0431(10) Uani d . 1 1
C C1 -0.0532(5) 0.1416(2) 0.7110(2) 0.0446(10) Uani d . 1 1
C C10 0.2189(6) 0.0738(3) 0.3682(3) 0.0603(12) Uani d . 1 1
H H10 0.2996 0.0340 0.3675 0.072 Uiso calc R 1 1
C C13 -0.0274(4) 0.1917(2) 0.3654(2) 0.0366(9) Uani d . 1 1
C C11 0.2659(5) 0.1464(3) 0.3426(2) 0.0568(12) Uani d . 1 1
H H11 0.3793 0.1561 0.3262 0.068 Uiso calc R 1 1
C C5 -0.4461(5) 0.1157(2) 0.5263(3) 0.0558(11) Uani d . 1 1
H H5 -0.5305 0.1067 0.4864 0.067 Uiso calc R 1 1
C C21 0.2411(5) 0.0138(3) 1.0612(3) 0.0599(13) Uani d . 1 1
C C12 0.1449(4) 0.2045(2) 0.3413(2) 0.0431(9) Uani d . 1 1
H H12 0.1781 0.2533 0.3242 0.052 Uiso calc R 1 1
C C3 -0.1465(4) 0.1308(2) 0.5634(2) 0.0379(9) Uani d . 1 1
H H3 -0.0304 0.1345 0.5483 0.046 Uiso calc R 1 1
C C14 -0.1562(5) 0.2555(2) 0.3559(2) 0.0403(9) Uani d . 1 1
C C2 -0.1942(4) 0.1381(2) 0.6454(2) 0.0369(8) Uani d . 1 1
C C4 -0.2722(5) 0.1181(2) 0.5043(2) 0.0407(9) Uani d . 1 1
C C15 0.2555(5) -0.0236(3) 0.7719(3) 0.0528(11) Uani d . 1 1
H H15 0.2365 -0.0042 0.7193 0.063 Uiso calc R 1 1
C C9 0.0534(6) 0.0604(2) 0.3947(2) 0.0559(11) Uani d . 1 1
H H9 0.0222 0.0116 0.4127 0.067 Uiso calc R 1 1
C C17 0.3525(5) -0.1265(3) 0.8556(3) 0.0688(13) Uani d . 1 1
H H17 0.3966 -0.1760 0.8613 0.083 Uiso calc R 1 1
C C22 0.2001(6) 0.0634(4) 1.1255(3) 0.0769(16) Uani d . 1 1
H H22 0.2193 0.0482 1.1797 0.092 Uiso calc R 1 1
C C8 -0.0682(5) 0.1189(2) 0.3951(2) 0.0400(9) Uani d . 1 1
C C16 0.3218(5) -0.0979(3) 0.7799(3) 0.0649(13) Uani d . 1 1
H H16 0.3446 -0.1274 0.7334 0.078 Uiso calc R 1 1
C C20 0.3170(6) -0.0615(3) 1.0716(3) 0.0721(15) Uani d . 1 1
H H20 0.3415 -0.0793 1.1244 0.086 Uiso calc R 1 1
C C24 0.0998(6) 0.1566(3) 1.0270(3) 0.0647(13) Uani d . 1 1
H H24 0.0525 0.2048 1.0164 0.078 Uiso calc R 1 1
C C6 -0.4932(5) 0.1267(3) 0.6066(3) 0.0585(12) Uani d . 1 1
H H6 -0.6100 0.1275 0.6208 0.070 Uiso calc R 1 1
C C23 0.1324(7) 0.1338(4) 1.1098(3) 0.0764(15) Uani d . 1 1
H H23 0.1073 0.1671 1.1530 0.092 Uiso calc R 1 1
C C7 -0.3675(5) 0.1366(2) 0.6669(2) 0.0484(10) Uani d . 1 1
H H7 -0.3998 0.1422 0.7218 0.058 Uiso calc R 1 1
C C19 0.3527(6) -0.1059(3) 1.0072(3) 0.0713(14) Uani d . 1 1
H H19 0.4017 -0.1541 1.0161 0.086 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
O2 Zn1 N1 . . 107.31(11)
O2 Zn1 N2 . . 113.60(11)
N1 Zn1 N2 . . 78.85(13)
O2 Zn1 O4 . 4_666 148.31(11)
N1 Zn1 O4 . 4_666 92.97(11)
N2 Zn1 O4 . 4_666 93.73(11)
O2 Zn1 O5 . 4_666 101.10(10)
N1 Zn1 O5 . 4_666 151.55(10)
N2 Zn1 O5 . 4_666 91.41(12)
O4 Zn1 O5 4_666 4_666 60.75(10)
O2 Zn1 O1 . . 58.81(10)
N1 Zn1 O1 . . 94.05(11)
N2 Zn1 O1 . . 167.82(11)
O4 Zn1 O1 4_666 . 96.52(10)
O5 Zn1 O1 4_666 . 99.32(11)
C4 O3 C8 . . 117.7(3)
C14 O4 Zn1 . 4_565 89.8(2)
C15 N1 C26 . . 118.3(4)
C15 N1 Zn1 . . 128.4(3)
C26 N1 Zn1 . . 113.1(3)
C14 O5 Zn1 . 4_565 88.5(2)
C1 O2 Zn1 . . 97.8(2)
N2 C25 C21 . . 123.2(4)
N2 C25 C26 . . 117.7(3)
C21 C25 C26 . . 119.1(4)
C1 O1 Zn1 . . 81.1(2)
C24 N2 C25 . . 119.0(4)
C24 N2 Zn1 . . 128.0(3)
C25 N2 Zn1 . . 112.1(3)
C19 C18 C17 . . 124.5(5)
C19 C18 C26 . . 119.1(4)
C17 C18 C26 . . 116.5(4)
N1 C26 C18 . . 122.7(4)
N1 C26 C25 . . 117.4(4)
C18 C26 C25 . . 120.0(4)
O1 C1 O2 . . 122.3(3)
O1 C1 C2 . . 119.9(3)
O2 C1 C2 . . 117.8(3)
O1 C1 Zn1 . . 70.0(2)
O2 C1 Zn1 . . 52.30(17)
C2 C1 Zn1 . . 169.3(3)
C9 C10 C11 . . 119.8(4)
C9 C10 H10 . . 120.1
C11 C10 H10 . . 120.1
C8 C13 C12 . . 117.1(3)
C8 C13 C14 . . 124.1(3)
C12 C13 C14 . . 118.8(3)
C12 C11 C10 . . 120.0(4)
C12 C11 H11 . . 120.0
C10 C11 H11 . . 120.0
C6 C5 C4 . . 120.0(4)
C6 C5 H5 . . 120.0
C4 C5 H5 . . 120.0
C22 C21 C25 . . 116.7(5)
C22 C21 C20 . . 124.7(5)
C25 C21 C20 . . 118.6(4)
C11 C12 C13 . . 121.4(4)
C11 C12 H12 . . 119.3
C13 C12 H12 . . 119.3
C4 C3 C2 . . 119.6(3)
C4 C3 H3 . . 120.2
C2 C3 H3 . . 120.2
O5 C14 O4 . . 120.9(3)
O5 C14 C13 . . 120.8(4)
O4 C14 C13 . . 118.3(3)
O5 C14 Zn1 . 4_565 61.1(2)
O4 C14 Zn1 . 4_565 59.79(19)
C13 C14 Zn1 . 4_565 177.9(3)
C7 C2 C3 . . 119.9(3)
C7 C2 C1 . . 120.9(3)
C3 C2 C1 . . 119.0(3)
C3 C4 O3 . . 123.2(3)
C3 C4 C5 . . 120.2(4)
O3 C4 C5 . . 116.5(3)
N1 C15 C16 . . 122.7(4)
N1 C15 H15 . . 118.6
C16 C15 H15 . . 118.6
C10 C9 C8 . . 120.6(4)
C10 C9 H9 . . 119.7
C8 C9 H9 . . 119.7
C16 C17 C18 . . 120.5(4)
C16 C17 H17 . . 119.8
C18 C17 H17 . . 119.8
C23 C22 C21 . . 120.5(5)
C23 C22 H22 . . 119.7
C21 C22 H22 . . 119.7
C9 C8 O3 . . 117.8(4)
C9 C8 C13 . . 121.0(4)
O3 C8 C13 . . 121.1(3)
C17 C16 C15 . . 119.4(5)
C17 C16 H16 . . 120.3
C15 C16 H16 . . 120.3
C19 C20 C21 . . 121.4(4)
C19 C20 H20 . . 119.3
C21 C20 H20 . . 119.3
N2 C24 C23 . . 120.8(5)
N2 C24 H24 . . 119.6
C23 C24 H24 . . 119.6
C5 C6 C7 . . 120.3(4)
C5 C6 H6 . . 119.9
C7 C6 H6 . . 119.9
C22 C23 C24 . . 119.8(5)
C22 C23 H23 . . 120.1
C24 C23 H23 . . 120.1
C2 C7 C6 . . 119.9(4)
C2 C7 H7 . . 120.1
C6 C7 H7 . . 120.1
C20 C19 C18 . . 121.8(5)
C20 C19 H19 . . 119.1
C18 C19 H19 . . 119.1
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 O2 . 2.011(2) y
Zn1 N1 . 2.114(3) y
Zn1 N2 . 2.129(3) y
Zn1 O4 4_666 2.143(3) y
Zn1 O5 4_666 2.172(3) y
Zn1 O1 . 2.395(3) y
O3 C4 . 1.383(4) ?
O3 C8 . 1.392(4) ?
O4 C14 . 1.255(4) ?
N1 C15 . 1.321(5) ?
N1 C26 . 1.358(4) ?
O5 C14 . 1.253(4) ?
O2 C1 . 1.266(4) ?
C25 N2 . 1.362(5) ?
C25 C21 . 1.398(5) ?
C25 C26 . 1.437(5) ?
O1 C1 . 1.233(4) ?
N2 C24 . 1.319(5) ?
C18 C19 . 1.402(6) ?
C18 C17 . 1.407(6) ?
C18 C26 . 1.410(6) ?
C1 C2 . 1.520(5) ?
C10 C9 . 1.367(6) ?
C10 C11 . 1.379(6) ?
C10 H10 . 0.9300 ?
C13 C8 . 1.393(5) ?
C13 C12 . 1.403(5) ?
C13 C14 . 1.496(5) ?
C11 C12 . 1.375(5) ?
C11 H11 . 0.9300 ?
C5 C6 . 1.369(6) ?
C5 C4 . 1.387(5) ?
C5 H5 . 0.9300 ?
C21 C22 . 1.391(7) ?
C21 C20 . 1.446(7) ?
C12 H12 . 0.9300 ?
C3 C4 . 1.378(5) ?
C3 C2 . 1.389(5) ?
C3 H3 . 0.9300 ?
C2 C7 . 1.381(5) ?
C15 C16 . 1.396(6) ?
C15 H15 . 0.9300 ?
C9 C8 . 1.383(5) ?
C9 H9 . 0.9300 ?
C17 C16 . 1.345(6) ?
C17 H17 . 0.9300 ?
C22 C23 . 1.355(7) ?
C22 H22 . 0.9300 ?
C16 H16 . 0.9300 ?
C20 C19 . 1.329(6) ?
C20 H20 . 0.9300 ?
C24 C23 . 1.423(6) ?
C24 H24 . 0.9300 ?
C6 C7 . 1.385(5) ?
C6 H6 . 0.9300 ?
C23 H23 . 0.9300 ?
C7 H7 . 0.9300 ?
C19 H19 . 0.9300 ?
