#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:35:29 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179978 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/72/7027226.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027226
loop_
_publ_author_name
'Zheng, Li-Min'
'Fang, Xia'
'Lii, Kwang-Hwa'
'Song, Hui-Hua'
'Xin, Xin-Quan'
'Fun, Hoong-Kun'
'Chinnakali, Kandasamy'
'Razak, Ibrahim Abdul'
_publ_section_title
;
 Syntheses, crystal structures and magnetic properties of two novel
 layered compounds: [Fe3(C2O4)3(4,4′-bpy)4] and
 [Co(C2O4)(4,4′-bpy)]
 (4,4′-bpy = 4,4′-bipyridine) †
;
_journal_issue                   14
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2311
_journal_paper_doi               10.1039/a809738k
_journal_year                    1999
_chemical_formula_sum            'C12 H8 Co N2 O4'
_chemical_formula_weight         303.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           44
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'I 2 -2'
_symmetry_space_group_name_H-M   'I m m 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.9768(3)
_cell_length_b                   11.4017(3)
_cell_length_c                   5.4032(1)
_cell_measurement_reflns_used    2321
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.10
_cell_measurement_theta_min      1.50
_cell_volume                     676.23(3)
_computing_cell_refinement       'SAINT (Siemens, 1996)'
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1996)'
_computing_publication_material
; SHELXTL (Sheldrick, 1996)
  PARST (Nardelli, 1995) 
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 1996)'
_computing_structure_solution    'SHELXTL (Sheldrick, 1996)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device
;
Siemens SMART CCD area detector diffractometer 
;
_diffrn_measurement_method       'ω scans'
_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  0.0241
_diffrn_reflns_av_sigmaI/netI    0.0241
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            2230
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.57
_exptl_absorpt_coefficient_mu    1.278
_exptl_absorpt_correction_T_max  0.893
_exptl_absorpt_correction_T_min  0.670
_exptl_absorpt_correction_type   'empirical using SADABS(Siemens, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             306
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.302
_refine_diff_density_min         -0.238
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.08(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.119
_refine_ls_goodness_of_fit_obs   1.132
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     55
_refine_ls_number_reflns         628
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.118
_refine_ls_restrained_S_obs      1.131
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_obs          0.0257
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0399P)²+0.3475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0671
_refine_ls_wR_factor_obs         0.0666
_reflns_number_observed          605
_reflns_number_total             628
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            809738Ksup1.cif
_cod_data_source_block           z9802
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.3475P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0399P)^2^+0.3475P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7027226
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x, -y, z'
'-x, y, z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0228(3) 0.0142(2) 0.0189(3) 0.000 0.000 0.000
O1 0.020(3) 0.040(3) 0.017(3) 0.000 -0.010(3) 0.000
O2 0.023(3) 0.028(3) 0.025(3) 0.000 0.016(3) 0.000
N1 0.0285(11) 0.0150(9) 0.044(2) -0.002(6) 0.000 0.000
C1 0.0223(13) 0.0152(10) 0.018(2) 0.000 0.017(3) 0.000
C2 0.0287(11) 0.0191(10) 0.149(4) -0.008(7) -0.019(6) -0.0022(9)
C3 0.0256(11) 0.0194(11) 0.169(4) 0.009(8) -0.001(7) 0.0027(8)
C4 0.0269(13) 0.0151(12) 0.068(2) 0.006(8) 0.000 0.000
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.5000 0.0000 0.4590(6) 0.0186(2) Uani 1 d S
O1 O 0.6219(6) 0.0000 0.7572(4) 0.0256(15) Uani 1 d S
O2 O 0.3755(6) 0.0000 0.1702(5) 0.0252(15) Uani 1 d S
N1 N 0.5000 0.1888(2) 0.4590(6) 0.0293(5) Uani 1 d S
C1 C 0.5720(2) 0.0000 0.9740(23) 0.0187(8) Uani 1 d S
C2 C 0.3983(2) 0.2501(2) 0.4590(6) 0.0655(12) Uani 1 d .
C3 C 0.3942(2) 0.3711(2) 0.4590(6) 0.0712(13) Uani 1 d .
C4 C 0.5000 0.4347(2) 0.4590(6) 0.0365(8) Uani 1 d S
H2 H 0.3222(28) 0.2041(28) 0.4590(6) 0.070(10) Uiso 1 d .
H3 H 0.3216(35) 0.4031(30) 0.4590(6) 0.092(13) Uiso 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Co1 O2 82.4(3) . 2_655
O2 Co1 O1 178.5(3) . .
O2 Co1 O1 99.09(8) 2_655 .
O2 Co1 O1 99.09(8) . 2_655
O2 Co1 O1 178.5(3) 2_655 2_655
O1 Co1 O1 79.4(3) . 2_655
O2 Co1 N1 90.0 . 2_655
O2 Co1 N1 90.0 2_655 2_655
O1 Co1 N1 90.0 . 2_655
O1 Co1 N1 90.0 2_655 2_655
O2 Co1 N1 90.0 . .
O2 Co1 N1 90.0 2_655 .
O1 Co1 N1 90.0 . .
O1 Co1 N1 90.0 2_655 .
N1 Co1 N1 180.0(3) 2_655 .
C1 O1 Co1 115.3(5) . .
C1 O2 Co1 110.3(5) 2_654 .
C2 N1 C2 115.9(2) 4_655 .
C2 N1 Co1 122.04(12) 4_655 .
C2 N1 Co1 122.04(12) . .
O2 C1 O1 126.5(2) 2_656 .
O2 C1 C1 118.5(5) 2_656 2_655
O1 C1 C1 115.0(4) . 2_655
N1 C2 C3 123.9(2) . .
C4 C3 C2 120.1(2) . .
C3 C4 C3 116.1(3) . 4_655
C3 C4 C4 121.97(13) . 2_665
C3 C4 C4 121.97(13) 4_655 2_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O2 2.074(7) .
Co1 O2 2.074(7) 2_655
Co1 O1 2.094(5) .
Co1 O1 2.094(5) 2_655
Co1 N1 2.153(2) 2_655
Co1 N1 2.153(2) .
O1 C1 1.293(12) .
O2 C1 1.206(13) 2_654
N1 C2 1.317(3) 4_655
N1 C2 1.317(3) .
C1 O2 1.206(13) 2_656
C1 C1 1.582(5) 2_655
C2 C3 1.381(3) .
C3 C4 1.369(3) .
C4 C3 1.369(3) 4_655
C4 C4 1.489(5) 2_665
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
O2 Co1 O1 C1 0.000(12) . .
O2 Co1 O1 C1 180.000(2) 2_655 .
O1 Co1 O1 C1 0.000(2) 2_655 .
N1 Co1 O1 C1 -90.000(2) 2_655 .
N1 Co1 O1 C1 90.000(2) . .
O2 Co1 O2 C1 0.0 2_655 2_654
O1 Co1 O2 C1 180.000(10) . 2_654
O1 Co1 O2 C1 180.0 2_655 2_654
N1 Co1 O2 C1 -90.0 2_655 2_654
N1 Co1 O2 C1 90.0 . 2_654
O2 Co1 N1 C2 -131.2(2) . 4_655
O2 Co1 N1 C2 -48.8(2) 2_655 4_655
O1 Co1 N1 C2 50.3(2) . 4_655
O1 Co1 N1 C2 129.7(2) 2_655 4_655
N1 Co1 N1 C2 90.0(1000) 2_655 4_655
O2 Co1 N1 C2 48.8(2) . .
O2 Co1 N1 C2 131.2(2) 2_655 .
O1 Co1 N1 C2 -129.7(2) . .
O1 Co1 N1 C2 -50.3(2) 2_655 .
N1 Co1 N1 C2 -90.0(1000) 2_655 .
Co1 O1 C1 O2 180.000(1) . 2_656
Co1 O1 C1 C1 0.0 . 2_655
C2 N1 C2 C3 0.0 4_655 .
Co1 N1 C2 C3 180.0 . .
N1 C2 C3 C4 0.0 . .
C2 C3 C4 C3 0.0 . 4_655
C2 C3 C4 C4 180.0 . 2_665
