#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/24/2232494.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_2232494
loop_
_publ_author_name
'Shen, Jin-Bei'
'Liu, Jia-Lu'
'Zhao, Guo-Liang'
_publ_section_title
;
 Poly[(μ₂-4,4'-bipyridine-κ²N:N')bis(μ₂-2-phenoxypropionato-κ²O:O')cobalt(II)]
;
_journal_coeditor_code           WM2537
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1587
_journal_page_last               m1588
_journal_paper_doi               10.1107/S1600536811042875
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Co (C9 H9 O3)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C28 H26 Co N2 O6'
_chemical_formula_sum            'C28 H26 Co N2 O6'
_chemical_formula_weight         545.44
_chemical_name_systematic
;
Poly[(μ₂-4,4'-bipyridine-κ²N:N')bis(μ₂-2-
phenoxypropionato-κ²O:O')cobalt(II)]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 96.353(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.6748(14)
_cell_length_b                   11.6289(7)
_cell_length_c                   9.6440(6)
_cell_measurement_reflns_used    3897
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.73
_cell_volume                     2638.8(3)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008) and DIAMOND (Brandenburg, 2006)
;
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_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  0.0230
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8421
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.695
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.847
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     170
_refine_ls_number_reflns         2319
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0321
_refine_ls_R_factor_gt           0.0267
_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)+(0.0338P)²+1.1007P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0657
_refine_ls_wR_factor_ref         0.0677
_reflns_number_gt                2053
_reflns_number_total             2319
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            wm2537.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2232494
_cod_database_fobs_code          2232494
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Co Co1 0.5000 0.52263(3) 0.7500 0.02374(11) Uani d S 1 2
O O3 0.55380(5) 0.53098(11) 0.92961(11) 0.0393(3) Uani d . 1 1
C C9 0.58754(7) 0.49847(13) 1.02991(16) 0.0281(4) Uani d . 1 1
N N1 0.5000 0.71171(16) 0.7500 0.0290(4) Uani d S 1 2
C C8 0.67426(10) 0.6225(2) 1.0358(3) 0.0794(8) Uani d . 1 1
H H8A 0.7136 0.6252 1.0199 0.119 Uiso calc R 1 1
H H8B 0.6708 0.6423 1.1312 0.119 Uiso calc R 1 1
H H8C 0.6530 0.6762 0.9751 0.119 Uiso calc R 1 1
C C7 0.65102(8) 0.50059(19) 1.0060(2) 0.0493(5) Uani d . 1 1
H H7 0.6548 0.4805 0.9088 0.059 Uiso calc R 1 1
C C11 0.45124(8) 0.89365(15) 0.76775(19) 0.0384(4) Uani d . 1 1
H H11 0.4177 0.9315 0.7812 0.046 Uiso calc R 1 1
O O1 0.68453(5) 0.42260(14) 1.09706(14) 0.0555(4) Uani d . 1 1
C C10 0.45282(7) 0.77274(15) 0.76537(19) 0.0367(4) Uani d . 1 1
H H10 0.4194 0.7328 0.7749 0.044 Uiso calc R 1 1
C C6 0.64660(10) 0.2551(2) 0.9605(3) 0.0699(7) Uani d . 1 1
H H6 0.6246 0.3010 0.8965 0.084 Uiso calc R 1 1
C C1 0.64664(11) 0.1349(3) 0.9439(3) 0.0883(9) Uani d . 1 1
H H1 0.6251 0.1027 0.8671 0.106 Uiso calc R 1 1
C C5 0.67937(8) 0.3048(2) 1.0721(2) 0.0536(6) Uani d . 1 1
C C4 0.71055(10) 0.2322(2) 1.1675(2) 0.0651(7) Uani d . 1 1
H H4 0.7324 0.2641 1.2440 0.078 Uiso calc R 1 1
C C3 0.70968(11) 0.1124(3) 1.1507(3) 0.0810(8) Uani d . 1 1
H H3 0.7308 0.0661 1.2158 0.097 Uiso calc R 1 1
C C2 0.67765(12) 0.0629(3) 1.0379(4) 0.0906(9) Uani d . 1 1
H H2 0.6770 -0.0164 1.0256 0.109 Uiso calc R 1 1
C C12 0.5000 0.95685(19) 0.7500 0.0307(5) Uani d S 1 2
O O2 0.57552(5) 0.47394(10) 1.14927(11) 0.0339(3) Uani d . 1 1
C C13 0.5000 0.08758(19) 0.7500 0.0294(5) Uani d S 1 2
N N2 0.5000 0.33300(16) 0.7500 0.0311(4) Uani d S 1 2
C C14 0.48321(8) 0.15074(14) 0.86106(17) 0.0390(4) Uani d . 1 1
H H14A 0.4708 0.1130 0.9371 0.047 Uiso calc R 1 1
C C15 0.48508(8) 0.27175(15) 0.85836(17) 0.0380(4) Uani d . 1 1
H H15A 0.4754 0.3115 0.9360 0.046 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'
Co Co 0.3494 0.9721 '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
O3 Co1 O3 2_656 . 174.53(7)
O3 Co1 O2 2_656 6_565 95.10(5)
O3 Co1 O2 . 6_565 84.80(5)
O3 Co1 O2 2_656 5_667 84.80(5)
O3 Co1 O2 . 5_667 95.10(5)
O2 Co1 O2 6_565 5_667 177.85(6)
O3 Co1 N1 2_656 . 87.26(4)
O3 Co1 N1 . . 87.26(4)
O2 Co1 N1 6_565 . 88.93(3)
O2 Co1 N1 5_667 . 88.93(3)
O3 Co1 N2 2_656 . 92.74(4)
O3 Co1 N2 . . 92.74(4)
O2 Co1 N2 6_565 . 91.07(3)
O2 Co1 N2 5_667 . 91.07(3)
N1 Co1 N2 . . 180.0
C9 O3 Co1 . . 159.26(12)
O3 C9 O2 . . 126.46(16)
O3 C9 C7 . . 115.51(14)
O2 C9 C7 . . 117.75(15)
C10 N1 C10 . 2_656 116.3(2)
C10 N1 Co1 . . 121.84(10)
C10 N1 Co1 2_656 . 121.84(10)
C7 C8 H8A . . 109.5
C7 C8 H8B . . 109.5
H8A C8 H8B . . 109.5
C7 C8 H8C . . 109.5
H8A C8 H8C . . 109.5
H8B C8 H8C . . 109.5
O1 C7 C8 . . 107.80(18)
O1 C7 C9 . . 112.24(15)
C8 C7 C9 . . 108.70(17)
O1 C7 H7 . . 109.4
C8 C7 H7 . . 109.4
C9 C7 H7 . . 109.4
C12 C11 C10 . . 120.05(16)
C12 C11 H11 . . 120.0
C10 C11 H11 . . 120.0
C5 O1 C7 . . 118.84(16)
N1 C10 C11 . . 123.57(16)
N1 C10 H10 . . 118.2
C11 C10 H10 . . 118.2
C5 C6 C1 . . 119.8(3)
C5 C6 H6 . . 120.1
C1 C6 H6 . . 120.1
C2 C1 C6 . . 122.3(3)
C2 C1 H1 . . 118.9
C6 C1 H1 . . 118.9
C6 C5 O1 . . 125.2(2)
C6 C5 C4 . . 118.1(2)
O1 C5 C4 . . 116.7(2)
C5 C4 C3 . . 121.6(2)
C5 C4 H4 . . 119.2
C3 C4 H4 . . 119.2
C2 C3 C4 . . 120.4(3)
C2 C3 H3 . . 119.8
C4 C3 H3 . . 119.8
C3 C2 C1 . . 118.0(3)
C3 C2 H2 . . 121.0
C1 C2 H2 . . 121.0
C11 C12 C11 . 2_656 116.4(2)
C11 C12 C13 . 1_565 121.80(10)
C11 C12 C13 2_656 1_565 121.80(10)
C9 O2 Co1 . 5_667 134.85(11)
C14 C13 C14 . 2_656 116.3(2)
C14 C13 C12 . 1_545 121.84(10)
C14 C13 C12 2_656 1_545 121.84(10)
C15 N2 C15 2_656 . 116.0(2)
C15 N2 Co1 2_656 . 122.01(10)
C15 N2 Co1 . . 122.01(10)
C13 C14 C15 . . 120.04(15)
C13 C14 H14A . . 120.0
C15 C14 H14A . . 120.0
N2 C15 C14 . . 123.75(15)
N2 C15 H15A . . 118.1
C14 C15 H15A . . 118.1
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
Co1 O3 2_656 2.0357(12) ?
Co1 O3 . 2.0357(12) y
Co1 O2 6_565 2.1275(11) ?
Co1 O2 5_667 2.1275(11) y
Co1 N1 . 2.1989(19) y
Co1 N2 . 2.2051(19) y
O3 C9 . 1.243(2) ?
C9 O2 . 1.2489(18) ?
C9 C7 . 1.546(2) ?
N1 C10 . 1.3453(19) ?
N1 C10 2_656 1.3453(19) ?
C8 C7 . 1.537(3) ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C7 O1 . 1.438(2) ?
C7 H7 . 0.9800 ?
C11 C12 . 1.395(2) ?
C11 C10 . 1.407(2) ?
C11 H11 . 0.9300 ?
O1 C5 . 1.394(3) ?
C10 H10 . 0.9300 ?
C6 C5 . 1.382(3) ?
C6 C1 . 1.407(4) ?
C6 H6 . 0.9300 ?
C1 C2 . 1.384(4) ?
C1 H1 . 0.9300 ?
C5 C4 . 1.398(3) ?
C4 C3 . 1.402(4) ?
C4 H4 . 0.9300 ?
C3 C2 . 1.381(4) ?
C3 H3 . 0.9300 ?
C2 H2 . 0.9300 ?
C12 C11 2_656 1.395(2) ?
C12 C13 1_565 1.520(3) ?
O2 Co1 5_667 2.1275(11) ?
C13 C14 . 1.3924(19) ?
C13 C14 2_656 1.392(2) ?
C13 C12 1_545 1.520(3) ?
N2 C15 2_656 1.3439(19) ?
N2 C15 . 1.3439(19) ?
C14 C15 . 1.408(2) ?
C14 H14A . 0.9300 ?
C15 H15A . 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
C10 H10 O2 5_667 0.93 2.51 3.079(2) 119.5
C15 H15A O3 5_667 0.93 2.38 3.272(2) 158.8
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_4
_geom_torsion
O2 Co1 O3 C9 6_565 . -81.2(3)
O2 Co1 O3 C9 5_667 . 101.0(3)
N1 Co1 O3 C9 . . -170.3(3)
N2 Co1 O3 C9 . . 9.7(3)
Co1 O3 C9 O2 . . -96.6(3)
Co1 O3 C9 C7 . . 89.7(3)
O3 Co1 N1 C10 2_656 . 65.25(10)
O3 Co1 N1 C10 . . -114.75(10)
O2 Co1 N1 C10 6_565 . 160.41(10)
O2 Co1 N1 C10 5_667 . -19.59(10)
O3 Co1 N1 C10 2_656 2_656 -114.75(10)
O3 Co1 N1 C10 . 2_656 65.25(10)
O2 Co1 N1 C10 6_565 2_656 -19.59(10)
O2 Co1 N1 C10 5_667 2_656 160.41(10)
O3 C9 C7 O1 . . -156.70(16)
O2 C9 C7 O1 . . 29.0(2)
O3 C9 C7 C8 . . 84.2(2)
O2 C9 C7 C8 . . -90.2(2)
C8 C7 O1 C5 . . -167.58(16)
C9 C7 O1 C5 . . 72.7(2)
C10 N1 C10 C11 2_656 . -0.85(13)
Co1 N1 C10 C11 . . 179.15(13)
C12 C11 C10 N1 . . 1.7(3)
C5 C6 C1 C2 . . 1.5(4)
C1 C6 C5 O1 . . 177.6(2)
C1 C6 C5 C4 . . -1.7(3)
C7 O1 C5 C6 . . 4.0(3)
C7 O1 C5 C4 . . -176.79(16)
C6 C5 C4 C3 . . 0.9(3)
O1 C5 C4 C3 . . -178.37(19)
C5 C4 C3 C2 . . 0.1(4)
C4 C3 C2 C1 . . -0.3(4)
C6 C1 C2 C3 . . -0.4(4)
C10 C11 C12 C11 . 2_656 -0.79(12)
C10 C11 C12 C13 . 1_565 179.21(12)
O3 C9 O2 Co1 . 5_667 -2.7(3)
C7 C9 O2 Co1 . 5_667 170.92(12)
O3 Co1 N2 C15 2_656 2_656 56.44(11)
O3 Co1 N2 C15 . 2_656 -123.56(11)
O2 Co1 N2 C15 6_565 2_656 -38.72(10)
O2 Co1 N2 C15 5_667 2_656 141.28(10)
O3 Co1 N2 C15 2_656 . -123.56(11)
O3 Co1 N2 C15 . . 56.44(11)
O2 Co1 N2 C15 6_565 . 141.28(11)
O2 Co1 N2 C15 5_667 . -38.72(11)
C14 C13 C14 C15 2_656 . -1.47(13)
C12 C13 C14 C15 1_545 . 178.53(13)
C15 N2 C15 C14 2_656 . -1.59(14)
Co1 N2 C15 C14 . . 178.41(14)
C13 C14 C15 N2 . . 3.2(3)
