#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/58/2215853.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_2215853
loop_
_publ_author_name
'Li-Li Kong'
'Shan Gao'
'Li-Hua Huo'
'Ng, Seik Weng'
_publ_section_title
catena-Poly[[aqua(4,4'-bipyridine-κ²N,N')cobalt(II)]-μ-3-(4-carboxylatophenoxy)propionato-κ³O:O',O'']
_journal_coeditor_code           CI2489
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2852
_journal_page_last               m2852
_journal_paper_doi               10.1107/S1600536807052191
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co (C10 H8 O5) (C10 H8 N2) (H2 O)]'
_chemical_formula_moiety         'C20 H18 Co N2 O6'
_chemical_formula_sum            'C20 H18 Co N2 O6'
_chemical_formula_weight         441.29
_chemical_name_systematic
;
catena-Poly[[aqua(4,4'-bipyridine-κ²N,N')cobalt(II)]-
μ-3-(4-carboxylatophenoxy)propionato-κ³O:O',O'']
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.7193(2)
_cell_length_b                   16.1369(5)
_cell_length_c                   17.2762(7)
_cell_measurement_reflns_used    14469
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1873.24(11)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18344
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.958
_exptl_absorpt_correction_T_max  0.854
_exptl_absorpt_correction_T_min  0.546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.565
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             908
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.354
_refine_ls_abs_structure_details 'Flack (1983), with 1820 Friedel pairs'
_refine_ls_abs_structure_Flack   0.47(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4282
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0340
_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)+(0.0503P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0747
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                3233
_reflns_number_total             4282
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ci2489.cif
_cod_data_source_block           I
_cod_original_cell_volume        1873.20(10)
_cod_database_code               2215853
_cod_database_fobs_code          2215853
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -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
Co Co1 0.76489(5) 0.398602(19) 0.855061(19) 0.03280(11) Uani d . 1
O O1 0.8432(3) 0.51878(12) 0.86177(15) 0.0497(5) Uani d . 1
O O2 0.5641(3) 0.58949(13) 0.84844(18) 0.0748(8) Uani d . 1
O O3 0.9850(3) 0.64927(14) 0.98563(12) 0.0493(6) Uani d . 1
O O4 1.4181(3) 0.62191(12) 1.31063(11) 0.0381(5) Uani d . 1
O O5 1.6780(3) 0.60698(13) 1.23548(11) 0.0392(4) Uani d . 1
O O1W 0.4572(3) 0.43293(15) 0.86584(15) 0.0471(5) Uani d D 1
H H1W1 0.351(5) 0.421(3) 0.841(3) 0.13(2) Uiso d D 1
H H1W2 0.472(10) 0.4855(10) 0.858(3) 0.15(2) Uiso d D 1
N N1 0.7355(3) 0.26736(12) 0.86476(13) 0.0380(5) Uani d . 1
N N2 0.7761(3) 0.37846(13) 0.97567(12) 0.0372(5) Uani d . 1
C C1 0.7464(5) 0.58424(15) 0.85589(15) 0.0405(6) Uani d . 1
C C2 0.8697(5) 0.66325(17) 0.85777(19) 0.0478(7) Uani d . 1
H H2A 0.7878 0.7080 0.8774 0.057 Uiso calc R 1
H H2B 0.9084 0.6774 0.8053 0.057 Uiso calc R 1
C C3 1.0561(5) 0.65662(19) 0.90742(18) 0.0468(8) Uani d . 1
H H3A 1.1336 0.6083 0.8930 0.056 Uiso calc R 1
H H3B 1.1384 0.7056 0.9016 0.056 Uiso calc R 1
C C4 1.1199(4) 0.63966(18) 1.04414(19) 0.0400(8) Uani d . 1
C C5 1.3226(4) 0.62954(18) 1.03432(18) 0.0382(7) Uani d . 1
H H5 1.3781 0.6289 0.9850 0.046 Uiso calc R 1
C C6 1.4423(4) 0.62027(17) 1.09954(18) 0.0358(7) Uani d . 1
H H6 1.5785 0.6128 1.0932 0.043 Uiso calc R 1
C C7 1.3635(4) 0.62183(18) 1.17393(17) 0.0325(6) Uani d . 1
C C8 1.1589(4) 0.6321(2) 1.18138(19) 0.0407(8) Uani d . 1
H H8 1.1024 0.6334 1.2305 0.049 Uiso calc R 1
C C9 1.0378(5) 0.6405(2) 1.11728(19) 0.0464(8) Uani d . 1
H H9 0.9011 0.6466 1.1234 0.056 Uiso calc R 1
C C10 1.4924(4) 0.61640(16) 1.24370(16) 0.0315(6) Uani d . 1
C C11 0.7263(5) 0.21451(17) 0.80494(18) 0.0465(7) Uani d . 1
H H11 0.7152 0.2359 0.7551 0.056 Uiso calc R 1
C C12 0.7325(6) 0.12974(18) 0.8145(2) 0.0577(9) Uani d . 1
H H12 0.7225 0.0946 0.7720 0.069 Uiso calc R 1
C C13 0.7535(5) 0.09824(18) 0.8873(2) 0.0597(8) Uani d . 1
H H13 0.7629 0.0413 0.8949 0.072 Uiso calc R 1
C C14 0.7608(5) 0.15235(17) 0.9502(2) 0.0512(8) Uani d . 1
H H14 0.7712 0.1320 1.0004 0.061 Uiso calc R 1
C C15 0.7525(4) 0.23639(15) 0.93690(16) 0.0372(6) Uani d . 1
C C16 0.7603(4) 0.29919(16) 0.99980(15) 0.0362(6) Uani d . 1
C C17 0.7481(5) 0.2795(2) 1.07764(16) 0.0496(7) Uani d . 1
H H17 0.7364 0.2246 1.0935 0.059 Uiso calc R 1
C C18 0.7535(5) 0.3428(2) 1.13136(17) 0.0583(8) Uani d . 1
H H18 0.7468 0.3308 1.1839 0.070 Uiso calc R 1
C C19 0.7688(5) 0.4237(2) 1.10691(18) 0.0569(8) Uani d . 1
H H19 0.7711 0.4669 1.1426 0.068 Uiso calc R 1
C C20 0.7804(5) 0.43962(19) 1.02912(17) 0.0471(7) Uani d . 1
H H20 0.7917 0.4943 1.0126 0.056 Uiso calc R 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
O1 Co1 O5 . 2_764 92.87(9)
O1 Co1 N2 . . 94.72(9)
O5 Co1 N2 2_764 . 163.10(8)
O1 Co1 N1 . . 167.43(10)
O5 Co1 N1 2_764 . 92.95(8)
N2 Co1 N1 . . 76.87(9)
O1 Co1 O1W . . 89.89(9)
O5 Co1 O1W 2_764 . 105.76(8)
N2 Co1 O1W . . 89.35(9)
N1 Co1 O1W . . 99.22(9)
O1 Co1 O4 . 2_764 85.14(8)
O5 Co1 O4 2_764 2_764 59.64(7)
N2 Co1 O4 . 2_764 106.00(8)
N1 Co1 O4 . 2_764 88.21(8)
O1W Co1 O4 . 2_764 164.19(8)
C1 O1 Co1 . . 132.6(2)
C4 O3 C3 . . 118.9(2)
C10 O4 Co1 . 2_765 85.92(15)
C10 O5 Co1 . 2_765 94.29(17)
Co1 O1W H1W1 . . 134(4)
Co1 O1W H1W2 . . 98(5)
H1W1 O1W H1W2 . . 104(5)
C11 N1 C15 . . 118.7(2)
C11 N1 Co1 . . 125.10(19)
C15 N1 Co1 . . 115.65(17)
C16 N2 C20 . . 118.9(2)
C16 N2 Co1 . . 116.62(17)
C20 N2 Co1 . . 124.24(19)
O2 C1 O1 . . 125.8(3)
O2 C1 C2 . . 119.0(2)
O1 C1 C2 . . 115.1(3)
C1 C2 C3 . . 113.7(2)
C1 C2 H2A . . 108.8
C3 C2 H2A . . 108.8
C1 C2 H2B . . 108.8
C3 C2 H2B . . 108.8
H2A C2 H2B . . 107.7
O3 C3 C2 . . 105.2(3)
O3 C3 H3A . . 110.7
C2 C3 H3A . . 110.7
O3 C3 H3B . . 110.7
C2 C3 H3B . . 110.7
H3A C3 H3B . . 108.8
O3 C4 C5 . . 125.2(3)
O3 C4 C9 . . 114.3(3)
C5 C4 C9 . . 120.5(3)
C4 C5 C6 . . 118.8(3)
C4 C5 H5 . . 120.6
C6 C5 H5 . . 120.6
C5 C6 C7 . . 121.8(3)
C5 C6 H6 . . 119.1
C7 C6 H6 . . 119.1
C6 C7 C8 . . 117.7(3)
C6 C7 C10 . . 121.8(2)
C8 C7 C10 . . 120.5(3)
C9 C8 C7 . . 121.3(3)
C9 C8 H8 . . 119.3
C7 C8 H8 . . 119.3
C8 C9 C4 . . 119.9(3)
C8 C9 H9 . . 120.0
C4 C9 H9 . . 120.0
O4 C10 O5 . . 120.1(3)
O4 C10 C7 . . 120.5(2)
O5 C10 C7 . . 119.4(2)
N1 C11 C12 . . 122.5(3)
N1 C11 H11 . . 118.8
C12 C11 H11 . . 118.8
C13 C12 C11 . . 118.9(3)
C13 C12 H12 . . 120.5
C11 C12 H12 . . 120.5
C12 C13 C14 . . 119.2(3)
C12 C13 H13 . . 120.4
C14 C13 H13 . . 120.4
C15 C14 C13 . . 119.0(3)
C15 C14 H14 . . 120.5
C13 C14 H14 . . 120.5
N1 C15 C14 . . 121.5(3)
N1 C15 C16 . . 115.2(2)
C14 C15 C16 . . 123.2(3)
N2 C16 C17 . . 121.5(3)
N2 C16 C15 . . 115.0(2)
C17 C16 C15 . . 123.5(2)
C18 C17 C16 . . 118.8(3)
C18 C17 H17 . . 120.6
C16 C17 H17 . . 120.6
C19 C18 C17 . . 119.9(3)
C19 C18 H18 . . 120.1
C17 C18 H18 . . 120.1
C20 C19 C18 . . 118.8(3)
C20 C19 H19 . . 120.6
C18 C19 H19 . . 120.6
N2 C20 C19 . . 122.2(3)
N2 C20 H20 . . 118.9
C19 C20 H20 . . 118.9
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O1 . 2.013(2)
Co1 O5 2_764 2.103(2)
Co1 N2 . 2.110(2)
Co1 N1 . 2.134(2)
Co1 O1W . 2.148(2)
Co1 O4 2_764 2.289(2)
O1 C1 . 1.245(3)
O2 C1 . 1.234(4)
O3 C4 . 1.367(4)
O3 C3 . 1.438(4)
O4 C10 . 1.263(3)
O5 C10 . 1.265(3)
O1W H1W1 . 0.850(10)
O1W H1W2 . 0.860(10)
N1 C11 . 1.341(3)
N1 C15 . 1.348(3)
N2 C16 . 1.350(3)
N2 C20 . 1.352(4)
C1 C2 . 1.521(4)
C2 C3 . 1.522(4)
C2 H2A . 0.97
C2 H2B . 0.97
C3 H3A . 0.97
C3 H3B . 0.97
C4 C5 . 1.382(4)
C4 C9 . 1.379(4)
C5 C6 . 1.392(4)
C5 H5 . 0.93
C6 C7 . 1.390(4)
C6 H6 . 0.93
C7 C8 . 1.391(4)
C7 C10 . 1.487(4)
C8 C9 . 1.380(4)
C8 H8 . 0.93
C9 H9 . 0.93
C11 C12 . 1.379(4)
C11 H11 . 0.93
C12 C13 . 1.364(5)
C12 H12 . 0.93
C13 C14 . 1.395(5)
C13 H13 . 0.93
C14 C15 . 1.377(4)
C14 H14 . 0.93
C15 C16 . 1.487(4)
C16 C17 . 1.384(4)
C17 C18 . 1.381(5)
C17 H17 . 0.93
C18 C19 . 1.377(5)
C18 H18 . 0.93
C19 C20 . 1.370(4)
C19 H19 . 0.93
C20 H20 . 0.93
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
_geom_hbond_publ_flag
O1W H1W2 O2 . 0.860(10) 1.80(2) 2.644(3) 166(6) y
O1W H1W1 O4 2_664 0.850(10) 2.01(2) 2.837(3) 164(5) y
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
O5 Co1 O1 C1 2_764 91.4(3)
N2 Co1 O1 C1 . -103.7(3)
N1 Co1 O1 C1 . -151.1(4)
O1W Co1 O1 C1 . -14.4(3)
O4 Co1 O1 C1 2_764 150.6(3)
O1 Co1 N1 C11 . -127.3(4)
O5 Co1 N1 C11 2_764 -9.8(3)
N2 Co1 N1 C11 . -176.2(3)
O1W Co1 N1 C11 . 96.7(3)
O4 Co1 N1 C11 2_764 -69.3(3)
O1 Co1 N1 C15 . 44.2(6)
O5 Co1 N1 C15 2_764 161.7(2)
N2 Co1 N1 C15 . -4.6(2)
O1W Co1 N1 C15 . -91.8(2)
O4 Co1 N1 C15 2_764 102.2(2)
O1 Co1 N2 C16 . -170.7(2)
O5 Co1 N2 C16 2_764 -54.3(4)
N1 Co1 N2 C16 . -0.2(2)
O1W Co1 N2 C16 . 99.5(2)
O4 Co1 N2 C16 2_764 -84.4(2)
O1 Co1 N2 C20 . 15.3(3)
O5 Co1 N2 C20 2_764 131.7(3)
N1 Co1 N2 C20 . -174.2(3)
O1W Co1 N2 C20 . -74.5(3)
O4 Co1 N2 C20 2_764 101.6(3)
Co1 O1 C1 O2 . 4.8(5)
Co1 O1 C1 C2 . -174.7(2)
O2 C1 C2 C3 . 148.8(3)
O1 C1 C2 C3 . -31.6(4)
C4 O3 C3 C2 . 178.1(2)
C1 C2 C3 O3 . -67.7(3)
C3 O3 C4 C5 . -5.5(4)
C3 O3 C4 C9 . 174.6(3)
O3 C4 C5 C6 . -179.9(3)
C9 C4 C5 C6 . -0.1(5)
C4 C5 C6 C7 . -0.7(4)
C5 C6 C7 C8 . 0.7(4)
C5 C6 C7 C10 . -176.7(3)
C6 C7 C8 C9 . 0.0(5)
C10 C7 C8 C9 . 177.5(3)
C7 C8 C9 C4 . -0.8(5)
O3 C4 C9 C8 . -179.4(3)
C5 C4 C9 C8 . 0.8(5)
Co1 O4 C10 O5 2_765 -2.4(2)
Co1 O4 C10 C7 2_765 178.3(2)
Co1 O5 C10 O4 2_765 2.6(3)
Co1 O5 C10 C7 2_765 -178.0(2)
C6 C7 C10 O4 . 176.6(3)
C8 C7 C10 O4 . -0.7(4)
C6 C7 C10 O5 . -2.7(4)
C8 C7 C10 O5 . 179.9(3)
C15 N1 C11 C12 . 0.3(5)
Co1 N1 C11 C12 . 171.6(3)
N1 C11 C12 C13 . -1.6(6)
C11 C12 C13 C14 . 2.3(6)
C12 C13 C14 C15 . -1.9(5)
C11 N1 C15 C14 . 0.1(5)
Co1 N1 C15 C14 . -172.0(2)
C11 N1 C15 C16 . -179.6(3)
Co1 N1 C15 C16 . 8.3(3)
C13 C14 C15 N1 . 0.7(5)
C13 C14 C15 C16 . -179.7(3)
C20 N2 C16 C17 . 0.1(5)
Co1 N2 C16 C17 . -174.2(2)
C20 N2 C16 C15 . 178.8(3)
Co1 N2 C16 C15 . 4.5(3)
N1 C15 C16 N2 . -8.5(4)
C14 C15 C16 N2 . 171.9(3)
N1 C15 C16 C17 . 170.1(3)
C14 C15 C16 C17 . -9.5(5)
N2 C16 C17 C18 . -0.4(5)
C15 C16 C17 C18 . -178.9(3)
C16 C17 C18 C19 . 0.7(5)
C17 C18 C19 C20 . -0.7(6)
C16 N2 C20 C19 . -0.2(5)
Co1 N2 C20 C19 . 173.7(2)
C18 C19 C20 N2 . 0.4(5)
