#------------------------------------------------------------------------------
#$Date: 2018-10-05 15:19:55 +0300 (Fri, 05 Oct 2018) $
#$Revision: 211332 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/21/98/2219867.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_2219867
loop_
_publ_author_name
'Ling, Chun-Sheng'
'Han, Qiu-Xia'
_publ_section_title
catena-Poly[[bis(3,5-dicarboxybenzoato)cobalt(II)]-μ-4,4'-bipyridine]
_journal_coeditor_code           HB2815
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1400
_journal_paper_doi               10.1107/S1600536808032558
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Co (C9 H5 O6)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C28 H18 Co N2 O12'
_chemical_formula_sum            'C28 H18 Co N2 O12'
_chemical_formula_weight         633.37
_chemical_name_systematic
;
catena-Poly[[bis(3,5-dicarboxybenzoato)cobalt(II)]-μ-4,4'-bipyridine]
;
_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   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.4010(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6682(7)
_cell_length_b                   11.0490(7)
_cell_length_c                   22.6563(14)
_cell_measurement_reflns_used    1750
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.88
_cell_measurement_theta_min      2.68
_cell_volume                     2617.9(3)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0373
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            7123
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    0.729
_exptl_absorpt_correction_T_max  0.911
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            Purple
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.305
_refine_diff_density_min         -0.732
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     197
_refine_ls_number_reflns         2579
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0528
_refine_ls_R_factor_gt           0.0380
_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)+(0.0508P)²+1.9201P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0983
_reflns_number_gt                2051
_reflns_number_total             2579
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb2815.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_atom_sites_solution_hydrogens' value 'difmap and geom' was changed
to 'mixed'.

Automatic conversion script
Id: cif_fix_values 6452 2018-10-05 10:23:21Z andrius 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2219867
_cod_database_fobs_code          2219867
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
Co Co1 0.5000 0.64801(3) 0.2500 0.01788(9) Uani d SU 1
O O1 0.60733(12) 0.64666(13) 0.18575(6) 0.0280(3) Uani d U 1
O O2 0.40351(13) 0.65638(14) 0.14327(6) 0.0347(4) Uani d . 1
O O3 0.30786(17) 0.7752(2) -0.06851(8) 0.0661(6) Uani d . 1
H H3 0.2523 0.7863 -0.0982 0.099 Uiso d R 1
O O4 0.39825(18) 0.6736(2) -0.13349(8) 0.0692(6) Uani d . 1
O O5 0.85792(15) 0.55679(17) -0.04477(7) 0.0509(5) Uani d . 1
H H5 0.9287 0.5390 -0.0439 0.076 Uiso d R 1
O O6 0.91135(16) 0.5199(2) 0.05406(8) 0.0591(6) Uani d . 1
N N1 0.5000 0.4678(2) 0.2500 0.0232(4) Uani d SU 1
N N2 0.5000 -0.1726(2) 0.2500 0.0274(6) Uani d S 1
C C1 0.55508(19) 0.64578(18) 0.07857(9) 0.0281(5) Uani d . 1
C C2 0.67509(19) 0.60572(19) 0.07160(9) 0.0298(5) Uani d . 1
H H2 0.7360 0.5843 0.1053 0.036 Uiso calc R 1
C C3 0.70461(19) 0.5975(2) 0.01464(10) 0.0306(5) Uani d . 1
C C4 0.6137(2) 0.6293(2) -0.03605(10) 0.0338(5) Uani d . 1
H H4 0.6326 0.6222 -0.0742 0.041 Uiso calc R 1
C C5 0.4946(2) 0.6717(2) -0.02928(10) 0.0329(5) Uani d . 1
C C6 0.4664(2) 0.6797(2) 0.02785(10) 0.0327(5) Uani d . 1
H H6 0.3867 0.7084 0.0322 0.039 Uiso calc R 1
C C7 0.51892(19) 0.65013(18) 0.13895(9) 0.0265(5) Uani d . 1
C C8 0.8332(2) 0.5551(2) 0.00808(10) 0.0362(6) Uani d . 1
C C9 0.3971(2) 0.7059(2) -0.08302(10) 0.0392(6) Uani d . 1
C C10 0.4034(2) 0.40519(19) 0.21766(10) 0.0321(5) Uani d . 1
H H10 0.3356 0.4477 0.1947 0.039 Uiso calc R 1
C C11 0.3993(2) 0.28136(19) 0.21669(10) 0.0330(5) Uani d . 1
H H11 0.3295 0.2414 0.1938 0.040 Uiso calc R 1
C C12 0.5000 0.2156(3) 0.2500 0.0284(7) Uani d S 1
C C13 0.5000 0.0812(3) 0.2500 0.0269(7) Uani d S 1
C C14 0.38822(19) 0.01470(19) 0.23157(10) 0.0333(5) Uani d . 1
H H14 0.3108 0.0547 0.2192 0.040 Uiso calc R 1
C C15 0.3916(2) -0.1093(2) 0.23148(10) 0.0328(5) Uani d . 1
H H15 0.3158 -0.1514 0.2181 0.039 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'
Co Co 0.3494 0.9721 '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'
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
N2 Co1 N1 1_565 . 180.0
N2 Co1 O1 1_565 2_655 90.42(4)
N1 Co1 O1 . 2_655 89.58(4)
N2 Co1 O1 1_565 . 90.42(4)
N1 Co1 O1 . . 89.58(4)
O1 Co1 O1 2_655 . 179.16(8)
C7 O1 Co1 . . 99.65(12)
C9 O3 H3 . . 109.1
C8 O5 H5 . . 110.6
C10 N1 C10 . 2_655 117.5(2)
C10 N1 Co1 . . 121.23(12)
C10 N1 Co1 2_655 . 121.23(12)
C15 N2 C15 2_655 . 117.4(2)
C15 N2 Co1 2_655 1_545 121.30(12)
C15 N2 Co1 . 1_545 121.30(12)
C6 C1 C2 . . 118.9(2)
C6 C1 C7 . . 119.49(18)
C2 C1 C7 . . 121.58(18)
C3 C2 C1 . . 120.52(19)
C3 C2 H2 . . 119.7
C1 C2 H2 . . 119.7
C2 C3 C4 . . 120.00(19)
C2 C3 C8 . . 119.79(18)
C4 C3 C8 . . 120.2(2)
C5 C4 C3 . . 119.7(2)
C5 C4 H4 . . 120.1
C3 C4 H4 . . 120.1
C6 C5 C4 . . 119.72(19)
C6 C5 C9 . . 120.1(2)
C4 C5 C9 . . 120.2(2)
C1 C6 C5 . . 121.1(2)
C1 C6 H6 . . 119.5
C5 C6 H6 . . 119.5
O2 C7 O1 . . 120.87(19)
O2 C7 C1 . . 120.51(18)
O1 C7 C1 . . 118.62(17)
O6 C8 O5 . . 123.7(2)
O6 C8 C3 . . 119.2(2)
O5 C8 C3 . . 117.11(19)
O4 C9 O3 . . 123.8(2)
O4 C9 C5 . . 124.6(2)
O3 C9 C5 . . 111.60(19)
N1 C10 C11 . . 123.1(2)
N1 C10 H10 . . 118.5
C11 C10 H10 . . 118.5
C10 C11 C12 . . 119.7(2)
C10 C11 H11 . . 120.2
C12 C11 H11 . . 120.2
C11 C12 C11 2_655 . 116.9(3)
C11 C12 C13 2_655 . 121.54(13)
C11 C12 C13 . . 121.54(13)
C14 C13 C14 . 2_655 116.3(3)
C14 C13 C12 . . 121.83(13)
C14 C13 C12 2_655 . 121.83(13)
C15 C14 C13 . . 120.4(2)
C15 C14 H14 . . 119.8
C13 C14 H14 . . 119.8
N2 C15 C14 . . 122.7(2)
N2 C15 H15 . . 118.7
C14 C15 H15 . . 118.7
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 N2 1_565 1.982(2) y
Co1 N1 . 1.992(2) y
Co1 O1 2_655 2.0221(14) ?
Co1 O1 . 2.0221(14) y
Co1 O2 2_655 2.4354(13) ?
Co1 O2 . 2.4354(13) y
O1 C7 . 1.273(2) ?
O2 C7 . 1.256(2) ?
O3 C9 . 1.314(3) ?
O3 H3 . 0.8127 ?
O4 C9 . 1.200(3) ?
O5 C8 . 1.276(3) ?
O5 H5 . 0.7761 ?
O6 C8 . 1.260(3) ?
N1 C10 . 1.333(2) ?
N1 C10 2_655 1.333(2) ?
N2 C15 2_655 1.346(2) ?
N2 C15 . 1.346(2) ?
N2 Co1 1_545 1.982(2) ?
C1 C6 . 1.388(3) ?
C1 C2 . 1.393(3) ?
C1 C7 . 1.494(3) ?
C2 C3 . 1.390(3) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.393(3) ?
C3 C8 . 1.485(3) ?
C4 C5 . 1.391(3) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.389(3) ?
C5 C9 . 1.485(3) ?
C6 H6 . 0.9300 ?
C10 C11 . 1.369(3) ?
C10 H10 . 0.9300 ?
C11 C12 . 1.390(3) ?
C11 H11 . 0.9300 ?
C12 C11 2_655 1.390(3) ?
C12 C13 . 1.485(4) ?
C13 C14 . 1.392(2) ?
C13 C14 2_655 1.392(2) ?
C14 C15 . 1.371(3) ?
C14 H14 . 0.9300 ?
C15 H15 . 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
O3 H3 O2 7_565 0.81 1.88 2.648(2) 157
O5 H5 O6 5_765 0.78 1.88 2.651(2) 170
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
N2 Co1 O1 C7 1_565 . -88.18(11)
N1 Co1 O1 C7 . . 91.82(11)
O1 Co1 O1 C7 2_655 . 91.82(12)
N2 Co1 N1 C10 1_565 . -14E1(2)
O1 Co1 N1 C10 2_655 . 83.93(12)
O1 Co1 N1 C10 . . -96.07(12)
N2 Co1 N1 C10 1_565 2_655 4E1(2)
O1 Co1 N1 C10 2_655 2_655 -96.07(12)
O1 Co1 N1 C10 . 2_655 83.93(12)
C6 C1 C2 C3 . . -1.3(3)
C7 C1 C2 C3 . . 177.20(19)
C1 C2 C3 C4 . . -0.1(3)
C1 C2 C3 C8 . . 179.8(2)
C2 C3 C4 C5 . . 1.4(3)
C8 C3 C4 C5 . . -178.4(2)
C3 C4 C5 C6 . . -1.3(3)
C3 C4 C5 C9 . . 180.0(2)
C2 C1 C6 C5 . . 1.5(3)
C7 C1 C6 C5 . . -177.08(19)
C4 C5 C6 C1 . . -0.2(3)
C9 C5 C6 C1 . . 178.6(2)
Co1 O1 C7 O2 . . 1.9(2)
Co1 O1 C7 C1 . . -177.68(15)
C6 C1 C7 O2 . . 16.6(3)
C2 C1 C7 O2 . . -161.9(2)
C6 C1 C7 O1 . . -163.76(19)
C2 C1 C7 O1 . . 17.7(3)
C2 C3 C8 O6 . . 4.3(3)
C4 C3 C8 O6 . . -175.8(2)
C2 C3 C8 O5 . . -175.6(2)
C4 C3 C8 O5 . . 4.3(3)
C6 C5 C9 O4 . . -159.5(3)
C4 C5 C9 O4 . . 19.2(4)
C6 C5 C9 O3 . . 19.8(3)
C4 C5 C9 O3 . . -161.5(2)
C10 N1 C10 C11 2_655 . 0.39(16)
Co1 N1 C10 C11 . . -179.61(16)
N1 C10 C11 C12 . . -0.8(3)
C10 C11 C12 C11 . 2_655 0.37(15)
C10 C11 C12 C13 . . -179.63(15)
C11 C12 C13 C14 2_655 . 161.59(15)
C11 C12 C13 C14 . . -18.41(15)
C11 C12 C13 C14 2_655 2_655 -18.41(15)
C11 C12 C13 C14 . 2_655 161.59(15)
C14 C13 C14 C15 2_655 . -0.70(16)
C12 C13 C14 C15 . . 179.30(16)
C15 N2 C15 C14 2_655 . -0.74(16)
Co1 N2 C15 C14 1_545 . 179.26(16)
C13 C14 C15 N2 . . 1.5(3)
