#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:25:41 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179895 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/91/7019150.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_7019150
loop_
_publ_author_name
'Liu, Sui-Jun'
'Xue, Li'
'Hu, Tong-Liang'
'Bu, Xian-He'
_publ_section_title
;
 Two new Co(II) coordination polymers based on carboxylate-bridged di- and
 trinuclear clusters with a pyridinedicarboxylate ligand: synthesis,
 structures and magnetism.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6813
_journal_page_last               6819
_journal_paper_doi               10.1039/c2dt30297g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C13 H11 Co N O6'
_chemical_formula_weight         336.16
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.69(3)
_cell_angle_beta                 99.59(3)
_cell_angle_gamma                104.37(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2332(14)
_cell_length_b                   10.101(2)
_cell_length_c                   10.244(2)
_cell_measurement_reflns_used    6222
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     633.3(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0367
_diffrn_reflns_av_sigmaI/netI    0.0439
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5610
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.05
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.384
_exptl_absorpt_correction_T_max  0.7828
_exptl_absorpt_correction_T_min  0.7324
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   CrystalClear
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             342
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2234
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0382
_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)+(0.0292P)²+0.6202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                1951
_reflns_number_total             2234
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30297g.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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:

'_exptl_crystal_density_meas' value 'None' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        633.3(2)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019150
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 1.08854(6) 1.37837(5) 0.88301(5) 0.01847(15) Uani 1 1 d .
O4 O 0.8828(3) 1.3942(2) 1.0266(2) 0.0210(5) Uani 1 1 d .
O2 O 0.8887(3) 0.8341(2) 1.1437(2) 0.0247(5) Uani 1 1 d .
N1 N 0.1394(4) 0.7266(3) 0.3189(3) 0.0209(6) Uani 1 1 d .
O1W O 1.3155(5) 1.4007(4) 0.7786(4) 0.0394(7) Uani 1 1 d .
O3 O 0.8917(4) 1.3614(3) 1.2308(2) 0.0328(6) Uani 1 1 d .
O1 O 0.6970(3) 0.6293(2) 0.9355(2) 0.0265(5) Uani 1 1 d .
C11 C 0.6380(5) 1.0788(3) 0.8494(3) 0.0190(7) Uani 1 1 d .
H11 H 0.6132 1.1459 0.8135 0.023 Uiso 1 1 calc R
C3 C 0.4150(5) 0.8565(3) 0.6036(3) 0.0194(7) Uani 1 1 d .
C6 C 0.5533(5) 0.9195(4) 0.7559(3) 0.0185(7) Uani 1 1 d .
C9 C 0.7957(4) 1.0383(3) 1.0490(3) 0.0164(7) Uani 1 1 d .
H9 H 0.8730 1.0775 1.1473 0.020 Uiso 1 1 calc R
C7 C 0.5984(4) 0.8213(3) 0.8103(3) 0.0189(7) Uani 1 1 d .
H7 H 0.5482 0.7154 0.7480 0.023 Uiso 1 1 calc R
C8 C 0.7171(4) 0.8793(3) 0.9559(3) 0.0173(7) Uani 1 1 d .
C10 C 0.7582(4) 1.1385(3) 0.9948(3) 0.0170(7) Uani 1 1 d .
C13 C 0.8514(5) 1.3099(3) 1.0950(3) 0.0198(7) Uani 1 1 d .
C2 C 0.4088(5) 0.7218(4) 0.4855(3) 0.0247(8) Uani 1 1 d .
H2 H 0.4977 0.6727 0.4995 0.030 Uiso 1 1 calc R
C4 C 0.2827(5) 0.9264(4) 0.5727(4) 0.0278(8) Uani 1 1 d .
H4 H 0.2836 1.0179 0.6470 0.033 Uiso 1 1 calc R
C5 C 0.1503(5) 0.8597(4) 0.4316(4) 0.0295(8) Uani 1 1 d .
H5 H 0.0640 0.9091 0.4131 0.035 Uiso 1 1 calc R
C1 C 0.2700(5) 0.6617(4) 0.3477(4) 0.0257(8) Uani 1 1 d .
H1 H 0.2673 0.5711 0.2709 0.031 Uiso 1 1 calc R
C12 C 0.7676(4) 0.7754(3) 1.0156(3) 0.0184(7) Uani 1 1 d .
O2W O 0.8213(6) 0.5868(5) 0.4854(4) 0.0841(12) Uani 1 1 d .
H2WA H 0.8889 0.6038 0.5704 0.126 Uiso 1 1 d R
H2WB H 0.9181 0.5681 0.4539 0.126 Uiso 1 1 d R
H1WA H 1.422(7) 1.471(5) 0.826(5) 0.043(13) Uiso 1 1 d .
H1WB H 1.293(7) 1.406(5) 0.716(5) 0.040(17) Uiso 1 1 d .
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O4 Co1 N1 104.55(10) 2_787 2_676
O4 Co1 O2 162.54(8) 2_787 2_777
N1 Co1 O2 92.39(10) 2_676 2_777
O4 Co1 O1W 95.22(11) 2_787 .
N1 Co1 O1W 92.66(13) 2_676 .
O2 Co1 O1W 88.06(11) 2_777 .
O4 Co1 O4 77.13(9) 2_787 .
N1 Co1 O4 95.31(9) 2_676 .
O2 Co1 O4 97.43(9) 2_777 .
O1W Co1 O4 170.12(11) . .
O4 Co1 O1 102.62(9) 2_787 2_777
N1 Co1 O1 152.44(9) 2_676 2_777
O2 Co1 O1 60.20(9) 2_777 2_777
O1W Co1 O1 89.37(12) . 2_777
O4 Co1 O1 86.27(8) . 2_777
C13 O4 Co1 124.26(19) . 2_787
C13 O4 Co1 123.33(19) . .
Co1 O4 Co1 102.87(9) 2_787 .
C12 O2 Co1 93.42(18) . 2_777
C1 N1 C5 116.8(3) . .
C1 N1 Co1 122.7(2) . 2_676
C5 N1 Co1 120.3(2) . 2_676
Co1 O1W H1WA 119(3) . .
Co1 O1W H1WB 117(4) . .
H1WA O1W H1WB 102(5) . .
C12 O1 Co1 86.08(18) . 2_777
C10 C11 C6 121.1(3) . .
C10 C11 H11 119.4 . .
C6 C11 H11 119.4 . .
C4 C3 C2 116.8(3) . .
C4 C3 C6 121.8(3) . .
C2 C3 C6 121.4(3) . .
C7 C6 C11 118.4(3) . .
C7 C6 C3 120.8(3) . .
C11 C6 C3 120.7(3) . .
C10 C9 C8 120.0(3) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C8 C7 C6 121.0(3) . .
C8 C7 H7 119.5 . .
C6 C7 H7 119.5 . .
C7 C8 C9 119.8(3) . .
C7 C8 C12 121.6(3) . .
C9 C8 C12 118.6(3) . .
C11 C10 C9 119.6(3) . .
C11 C10 C13 121.2(3) . .
C9 C10 C13 119.2(3) . .
O3 C13 O4 124.5(3) . .
O3 C13 C10 120.1(3) . .
O4 C13 C10 115.4(3) . .
C1 C2 C3 119.7(3) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C5 C4 C3 119.8(3) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
N1 C5 C4 123.3(3) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
N1 C1 C2 123.5(3) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
O2 C12 O1 119.9(3) . .
O2 C12 C8 119.1(3) . .
O1 C12 C8 120.9(3) . .
H2WA O2W H2WB 87.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 2.041(2) 2_787
Co1 N1 2.087(3) 2_676
Co1 O2 2.104(2) 2_777
Co1 O1W 2.117(3) .
Co1 O4 2.250(2) .
Co1 O1 2.255(2) 2_777
O4 C13 1.306(4) .
O4 Co1 2.041(2) 2_787
O2 C12 1.255(4) .
O2 Co1 2.104(2) 2_777
N1 C1 1.334(4) .
N1 C5 1.347(4) .
N1 Co1 2.087(3) 2_676
O1W H1WA 0.82(5) .
O1W H1WB 0.66(4) .
O3 C13 1.225(4) .
O1 C12 1.275(4) .
O1 Co1 2.255(2) 2_777
C11 C10 1.387(4) .
C11 C6 1.400(4) .
C11 H11 0.9300 .
C3 C4 1.388(4) .
C3 C2 1.395(4) .
C3 C6 1.485(4) .
C6 C7 1.394(4) .
C9 C10 1.394(4) .
C9 C8 1.396(4) .
C9 H9 0.9300 .
C7 C8 1.389(4) .
C7 H7 0.9300 .
C8 C12 1.496(4) .
C10 C13 1.506(4) .
C2 C1 1.380(4) .
C2 H2 0.9300 .
C4 C5 1.377(5) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C1 H1 0.9300 .
O2W H2WA 0.8500 .
O2W H2WB 0.8500 .
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
_geom_torsion_site_symmetry_4
O4 Co1 O4 C13 -147.3(3) 2_787 .
N1 Co1 O4 C13 109.0(2) 2_676 .
O2 Co1 O4 C13 15.9(2) 2_777 .
O1W Co1 O4 C13 -107.5(7) . .
O1 Co1 O4 C13 -43.4(2) 2_777 .
O4 Co1 O4 Co1 0.0 2_787 2_787
N1 Co1 O4 Co1 -103.74(11) 2_676 2_787
O2 Co1 O4 Co1 163.14(9) 2_777 2_787
O1W Co1 O4 Co1 39.8(7) . 2_787
O1 Co1 O4 Co1 103.86(10) 2_777 2_787
C10 C11 C6 C7 -2.3(5) . .
C10 C11 C6 C3 176.3(3) . .
C4 C3 C6 C7 143.6(3) . .
C2 C3 C6 C7 -34.9(5) . .
C4 C3 C6 C11 -35.0(5) . .
C2 C3 C6 C11 146.5(3) . .
C11 C6 C7 C8 2.9(5) . .
C3 C6 C7 C8 -175.8(3) . .
C6 C7 C8 C9 -1.1(5) . .
C6 C7 C8 C12 -179.7(3) . .
C10 C9 C8 C7 -1.3(5) . .
C10 C9 C8 C12 177.3(3) . .
C6 C11 C10 C9 0.0(5) . .
C6 C11 C10 C13 179.3(3) . .
C8 C9 C10 C11 1.8(5) . .
C8 C9 C10 C13 -177.5(3) . .
Co1 O4 C13 O3 -22.2(4) 2_787 .
Co1 O4 C13 O3 118.2(3) . .
Co1 O4 C13 C10 157.5(2) 2_787 .
Co1 O4 C13 C10 -62.1(3) . .
C11 C10 C13 O3 153.0(3) . .
C9 C10 C13 O3 -27.7(5) . .
C11 C10 C13 O4 -26.8(4) . .
C9 C10 C13 O4 152.5(3) . .
C4 C3 C2 C1 -2.4(5) . .
C6 C3 C2 C1 176.1(3) . .
C2 C3 C4 C5 1.7(5) . .
C6 C3 C4 C5 -176.8(3) . .
C1 N1 C5 C4 -2.3(5) . .
Co1 N1 C5 C4 172.7(3) 2_676 .
C3 C4 C5 N1 0.6(6) . .
C5 N1 C1 C2 1.5(5) . .
Co1 N1 C1 C2 -173.3(3) 2_676 .
C3 C2 C1 N1 0.8(5) . .
Co1 O2 C12 O1 6.8(3) 2_777 .
Co1 O2 C12 C8 -169.8(2) 2_777 .
Co1 O1 C12 O2 -6.3(3) 2_777 .
Co1 O1 C12 C8 170.2(3) 2_777 .
C7 C8 C12 O2 174.1(3) . .
C9 C8 C12 O2 -4.5(4) . .
C7 C8 C12 O1 -2.4(5) . .
C9 C8 C12 O1 179.0(3) . .
