#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/08/4500868.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4500868
loop_
_publ_author_name
'Chu, Qian'
'Su, Zhi'
'Fan, Jian'
'Okamura, Taka-aki'
'Lv, Gao-Chao'
'Liu, Guang-Xiang'
'Sun, Wei-Yin'
'Ueyama, Norikazu'
_publ_section_title
;
 Novel Cobalt(II) Coordination Polymers Constructed from
 3,3′,4,4′-Oxydiphthalic Acid and N-Donor Ligands:
 Syntheses, Crystal Structures, and Magnetic Properties
;
_journal_issue                   9
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              3885
_journal_paper_doi               10.1021/cg200416y
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C20 H14 Co1 N4 O5 '
_chemical_formula_sum            'C20 H14 Co N4 O5'
_chemical_formula_weight         449.28
_chemical_name_systematic
; 
[Co2(OA)(dib)2(H2O)] 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.327(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.903(7)
_cell_length_b                   19.534(6)
_cell_length_c                   12.847(3)
_cell_measurement_reflns_used    10620
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3670(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16723
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.915
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     278
_refine_ls_number_reflns         4202
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0378
_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)+(0.0424P)²+7.0427P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0882
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                3554
_reflns_number_total             4202
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cg200416y_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        3669(2)
_cod_original_formula_sum        'C20 H14 Co1 N4 O5'
_cod_database_code               4500868
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_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.7500 0.2500 0.5000 0.01673(11) Uani 1 2 d S
Co2 Co 0.5000 0.13935(2) 0.2500 0.01750(11) Uani 1 2 d S
O1 O 1.0000 -0.05528(11) 0.7500 0.0270(5) Uani 1 2 d S
O2 O 0.85994(15) 0.13897(9) 0.37430(19) 0.0380(5) Uani 1 1 d .
O3 O 0.85403(10) 0.19993(7) 0.51511(15) 0.0208(3) Uani 1 1 d .
O4 O 0.66821(10) 0.16062(8) 0.39201(14) 0.0222(3) Uani 1 1 d .
O5 O 0.59996(10) 0.06060(8) 0.32279(14) 0.0220(3) Uani 1 1 d .
O6 O 0.5000 0.24325(12) 0.2500 0.0334(6) Uani 1 2 d S
H14 H 0.462(2) 0.2628(15) 0.185(3) 0.040 Uiso 1 1 d .
N11 N 0.58436(13) 0.14865(10) 0.65095(18) 0.0227(4) Uani 1 1 d .
N12 N 0.53372(13) 0.13437(9) 0.44308(17) 0.0214(4) Uani 1 1 d .
N41 N 0.65110(13) 0.27460(10) 1.10000(18) 0.0245(4) Uani 1 1 d .
N42 N 0.69640(13) 0.28720(10) 1.30503(17) 0.0228(4) Uani 1 1 d .
C1 C 0.60554(15) 0.18102(12) 0.7679(2) 0.0224(4) Uani 1 1 d .
C2 C 0.6157(2) 0.14096(13) 0.8662(2) 0.0357(6) Uani 1 1 d .
H1 H 0.6119 0.0925 0.8578 0.043 Uiso 1 1 calc R
C3 C 0.63144(19) 0.17191(13) 0.9764(2) 0.0344(6) Uani 1 1 d .
H2 H 0.6381 0.1448 1.0435 0.041 Uiso 1 1 calc R
C4 C 0.63738(15) 0.24262(12) 0.9882(2) 0.0227(5) Uani 1 1 d .
C5 C 0.62756(19) 0.28203(13) 0.8911(2) 0.0328(6) Uani 1 1 d .
H3 H 0.6315 0.3305 0.8996 0.039 Uiso 1 1 calc R
C6 C 0.61188(19) 0.25121(12) 0.7806(2) 0.0309(5) Uani 1 1 d .
H4 H 0.6056 0.2785 0.7140 0.037 Uiso 1 1 calc R
C11 C 0.55553(15) 0.17950(12) 0.5351(2) 0.0217(4) Uani 1 1 d .
H5 H 0.5516 0.2277 0.5222 0.026 Uiso 1 1 calc R
C12 C 0.55053(18) 0.07144(12) 0.5030(2) 0.0313(5) Uani 1 1 d .
H6 H 0.5418 0.0287 0.4609 0.038 Uiso 1 1 calc R
C13 C 0.58136(19) 0.07893(13) 0.6306(2) 0.0327(6) Uani 1 1 d .
H7 H 0.5975 0.0436 0.6931 0.039 Uiso 1 1 calc R
C21 C 0.92050(14) -0.01667(10) 0.6638(2) 0.0205(4) Uani 1 1 d .
C22 C 0.91904(14) 0.03911(11) 0.5960(2) 0.0213(4) Uani 1 1 d .
H8 H 0.9719 0.0503 0.6059 0.026 Uiso 1 1 calc R
C23 C 0.84056(14) 0.07895(10) 0.51351(19) 0.0176(4) Uani 1 1 d .
C24 C 0.76067(14) 0.05837(11) 0.4899(2) 0.0187(4) Uani 1 1 d .
C25 C 0.76306(15) 0.00054(11) 0.5558(2) 0.0230(4) Uani 1 1 d .
H9 H 0.7084 -0.0142 0.5379 0.028 Uiso 1 1 calc R
C26 C 0.84348(15) -0.03623(11) 0.6471(2) 0.0231(4) Uani 1 1 d .
H10 H 0.8454 -0.0735 0.6963 0.028 Uiso 1 1 calc R
C27 C 0.85018(14) 0.14377(11) 0.4599(2) 0.0196(4) Uani 1 1 d .
C28 C 0.67150(14) 0.09610(11) 0.39585(19) 0.0183(4) Uani 1 1 d .
C41 C 0.69628(18) 0.24768(12) 1.2225(2) 0.0295(5) Uani 1 1 d .
H11 H 0.7254 0.2042 1.2474 0.035 Uiso 1 1 calc R
C42 C 0.6439(2) 0.34204(14) 1.2283(3) 0.0486(8) Uani 1 1 d .
H12 H 0.6299 0.3796 1.2595 0.058 Uiso 1 1 calc R
C43 C 0.6146(3) 0.33539(15) 1.1009(3) 0.0522(9) Uani 1 1 d .
H13 H 0.5768 0.3662 1.0279 0.063 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O3 Co1 O3 180.0 7_656 .
O3 Co1 N42 90.73(6) 7_656 1_554
O3 Co1 N42 89.27(7) . 1_554
O3 Co1 N42 89.27(6) 7_656 7_657
O3 Co1 N42 90.73(6) . 7_657
N42 Co1 N42 180.0 1_554 7_657
O3 Co1 O4 85.96(6) 7_656 7_656
O3 Co1 O4 94.04(6) . 7_656
N42 Co1 O4 95.30(7) 1_554 7_656
N42 Co1 O4 84.70(7) 7_657 7_656
O3 Co1 O4 94.04(6) 7_656 .
O3 Co1 O4 85.96(6) . .
N42 Co1 O4 84.70(7) 1_554 .
N42 Co1 O4 95.30(7) 7_657 .
O4 Co1 O4 180.0 7_656 .
O6 Co2 N12 92.61(5) . .
O6 Co2 N12 92.61(5) . 2_655
N12 Co2 N12 174.78(10) . 2_655
O6 Co2 O5 136.01(4) . .
N12 Co2 O5 85.91(6) . .
N12 Co2 O5 90.33(6) 2_655 .
O6 Co2 O5 136.01(4) . 2_655
N12 Co2 O5 90.33(6) . 2_655
N12 Co2 O5 85.91(6) 2_655 2_655
O5 Co2 O5 87.98(9) . 2_655
C21 O1 C21 114.5(2) . 2_756
C27 O3 Co1 128.89(14) . .
C28 O4 Co1 141.89(14) . .
C28 O5 Co2 99.44(13) . .
Co2 O6 H14 120(2) . .
C11 N11 C13 106.87(18) . .
C11 N11 C1 127.17(19) . .
C13 N11 C1 125.70(19) . .
C11 N12 C12 105.44(18) . .
C11 N12 Co2 134.94(15) . .
C12 N12 Co2 118.92(14) . .
C41 N41 C43 106.22(19) . .
C41 N41 C4 125.8(2) . .
C43 N41 C4 127.7(2) . .
C41 N42 C42 104.50(19) . .
C41 N42 Co1 120.14(15) . 1_556
C42 N42 Co1 134.21(16) . 1_556
C6 C1 C2 120.1(2) . .
C6 C1 N11 120.6(2) . .
C2 C1 N11 119.3(2) . .
C3 C2 C1 119.9(2) . .
C3 C2 H1 120.1 . .
C1 C2 H1 120.1 . .
C4 C3 C2 119.7(2) . .
C4 C3 H2 120.2 . .
C2 C3 H2 120.2 . .
C5 C4 C3 120.3(2) . .
C5 C4 N41 120.0(2) . .
C3 C4 N41 119.7(2) . .
C4 C5 C6 120.2(2) . .
C4 C5 H3 119.9 . .
C6 C5 H3 119.9 . .
C1 C6 C5 119.9(2) . .
C1 C6 H4 120.1 . .
C5 C6 H4 120.1 . .
N12 C11 N11 111.5(2) . .
N12 C11 H5 124.2 . .
N11 C11 H5 124.2 . .
C13 C12 N12 110.5(2) . .
C13 C12 H6 124.7 . .
N12 C12 H6 124.7 . .
C12 C13 N11 105.6(2) . .
C12 C13 H7 127.2 . .
N11 C13 H7 127.2 . .
C26 C21 C22 121.34(19) . .
C26 C21 O1 118.18(19) . .
C22 C21 O1 120.47(19) . .
C21 C22 C23 120.4(2) . .
C21 C22 H8 119.8 . .
C23 C22 H8 119.8 . .
C22 C23 C24 119.19(19) . .
C22 C23 C27 116.05(18) . .
C24 C23 C27 124.72(18) . .
C25 C24 C23 119.09(19) . .
C25 C24 C28 118.25(19) . .
C23 C24 C28 122.65(19) . .
C26 C25 C24 121.8(2) . .
C26 C25 H9 119.1 . .
C24 C25 H9 119.1 . .
C21 C26 C25 117.9(2) . .
C21 C26 H10 121.1 . .
C25 C26 H10 121.1 . .
O2 C27 O3 124.9(2) . .
O2 C27 C23 118.38(19) . .
O3 C27 C23 116.51(18) . .
O5 C28 O4 121.24(19) . .
O5 C28 C24 117.19(19) . .
O4 C28 C24 121.56(19) . .
N42 C41 N41 113.2(2) . .
N42 C41 H11 123.4 . .
N41 C41 H11 123.4 . .
C43 C42 N42 110.4(2) . .
C43 C42 H12 124.8 . .
N42 C42 H12 124.8 . .
C42 C43 N41 105.5(2) . .
C42 C43 H13 127.2 . .
N41 C43 H13 127.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 2.0922(16) 7_656
Co1 O3 2.0922(16) .
Co1 N42 2.1475(19) 1_554
Co1 N42 2.1476(18) 7_657
Co1 O4 2.1552(16) 7_656
Co1 O4 2.1552(16) .
Co2 O6 2.030(3) .
Co2 N12 2.1365(18) .
Co2 N12 2.1366(18) 2_655
Co2 O5 2.1381(16) .
Co2 O5 2.1382(16) 2_655
O1 C21 1.394(2) .
O1 C21 1.394(2) 2_756
O2 C27 1.228(3) .
O3 C27 1.283(3) .
O4 C28 1.261(3) .
O5 C28 1.258(3) .
O6 H14 0.77(3) .
N11 C11 1.359(3) .
N11 C13 1.381(3) .
N11 C1 1.434(3) .
N12 C11 1.314(3) .
N12 C12 1.377(3) .
N41 C41 1.334(3) .
N41 C43 1.377(3) .
N41 C4 1.431(3) .
N42 C41 1.310(3) .
N42 C42 1.365(3) .
N42 Co1 2.1475(19) 1_556
C1 C6 1.377(3) .
C1 C2 1.390(3) .
C2 C3 1.388(3) .
C2 H1 0.9500 .
C3 C4 1.386(3) .
C3 H2 0.9500 .
C4 C5 1.374(3) .
C5 C6 1.390(3) .
C5 H3 0.9500 .
C6 H4 0.9500 .
C11 H5 0.9500 .
C12 C13 1.355(3) .
C12 H6 0.9500 .
C13 H7 0.9500 .
C21 C26 1.384(3) .
C21 C22 1.384(3) .
C22 C23 1.392(3) .
C22 H8 0.9500 .
C23 C24 1.398(3) .
C23 C27 1.507(3) .
C24 C25 1.395(3) .
C24 C28 1.504(3) .
C25 C26 1.394(3) .
C25 H9 0.9500 .
C26 H10 0.9500 .
C41 H11 0.9500 .
C42 C43 1.361(4) .
C42 H12 0.9500 .
C43 H13 0.9500 .
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
_geom_torsion_site_symmetry_1
N42 Co1 O3 C27 -77.58(17) 1_554
N42 Co1 O3 C27 102.42(17) 7_657
O4 Co1 O3 C27 -172.85(17) 7_656
O4 Co1 O3 C27 7.15(17) .
O3 Co1 O4 C28 -135.0(2) 7_656
O3 Co1 O4 C28 45.0(2) .
N42 Co1 O4 C28 134.6(2) 1_554
N42 Co1 O4 C28 -45.4(2) 7_657
O6 Co2 O5 C28 12.34(15) .
N12 Co2 O5 C28 -77.19(13) .
N12 Co2 O5 C28 106.44(13) 2_655
O5 Co2 O5 C28 -167.66(15) 2_655
O6 Co2 N12 C11 -6.0(2) .
O5 Co2 N12 C11 129.9(2) .
O5 Co2 N12 C11 -142.1(2) 2_655
O6 Co2 N12 C12 -174.87(17) .
O5 Co2 N12 C12 -38.92(18) .
O5 Co2 N12 C12 49.03(18) 2_655
C11 N11 C1 C6 -10.5(4) .
C13 N11 C1 C6 176.1(2) .
C11 N11 C1 C2 166.8(2) .
C13 N11 C1 C2 -6.7(4) .
C6 C1 C2 C3 0.6(4) .
N11 C1 C2 C3 -176.6(2) .
C1 C2 C3 C4 -0.4(4) .
C2 C3 C4 C5 0.2(4) .
C2 C3 C4 N41 178.3(2) .
C41 N41 C4 C5 -151.3(3) .
C43 N41 C4 C5 34.9(4) .
C41 N41 C4 C3 30.5(4) .
C43 N41 C4 C3 -143.2(3) .
C3 C4 C5 C6 -0.2(4) .
N41 C4 C5 C6 -178.3(2) .
C2 C1 C6 C5 -0.7(4) .
N11 C1 C6 C5 176.5(2) .
C4 C5 C6 C1 0.5(4) .
C12 N12 C11 N11 -0.9(3) .
Co2 N12 C11 N11 -170.78(15) .
C13 N11 C11 N12 0.7(3) .
C1 N11 C11 N12 -173.8(2) .
C11 N12 C12 C13 0.8(3) .
Co2 N12 C12 C13 172.62(17) .
N12 C12 C13 N11 -0.4(3) .
C11 N11 C13 C12 -0.2(3) .
C1 N11 C13 C12 174.4(2) .
C21 O1 C21 C26 -135.8(2) 2_756
C21 O1 C21 C22 44.96(16) 2_756
C26 C21 C22 C23 2.9(3) .
O1 C21 C22 C23 -177.87(18) .
C21 C22 C23 C24 -5.9(3) .
C21 C22 C23 C27 171.84(19) .
C22 C23 C24 C25 3.6(3) .
C27 C23 C24 C25 -173.94(19) .
C22 C23 C24 C28 -176.35(19) .
C27 C23 C24 C28 6.1(3) .
C23 C24 C25 C26 1.7(3) .
C28 C24 C25 C26 -178.4(2) .
C22 C21 C26 C25 2.3(3) .
O1 C21 C26 C25 -176.91(18) .
C24 C25 C26 C21 -4.6(3) .
Co1 O3 C27 O2 113.9(2) .
Co1 O3 C27 C23 -71.3(2) .
C22 C23 C27 O2 70.7(3) .
C24 C23 C27 O2 -111.7(3) .
C22 C23 C27 O3 -104.5(2) .
C24 C23 C27 O3 73.1(3) .
Co2 O5 C28 O4 -10.6(2) .
Co2 O5 C28 C24 168.08(14) .
Co1 O4 C28 O5 166.17(15) .
Co1 O4 C28 C24 -12.4(3) .
C25 C24 C28 O5 -39.6(3) .
C23 C24 C28 O5 140.4(2) .
C25 C24 C28 O4 139.1(2) .
C23 C24 C28 O4 -41.0(3) .
C42 N42 C41 N41 3.0(3) .
Co1 N42 C41 N41 172.34(16) 1_556
C43 N41 C41 N42 -3.4(3) .
C4 N41 C41 N42 -178.2(2) .
C41 N42 C42 C43 -1.4(4) .
Co1 N42 C42 C43 -168.6(2) 1_556
N42 C42 C43 N41 -0.5(4) .
C41 N41 C43 C42 2.2(4) .
C4 N41 C43 C42 177.0(3) .
