#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:20:41 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179105 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/67/4306731.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_4306731
loop_
_publ_author_name
'Zhiming Duan'
'Yan Zhang'
'Bin Zhang'
'Daoben Zhu'
_publ_section_title
;
Co(C2O4)(HO(CH2)3OH): An Antiferromagnetic Neutral Zigzag Chain Compound
Showing Long-Range Ordering of Spin Canting
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9152
_journal_page_last               9154
_journal_paper_doi               10.1021/ic801544r
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C5 H8 Co O6'
_chemical_formula_weight         223.04
_chemical_name_systematic
; 
 ? 
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 129.352(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.1809(6)
_cell_length_b                   7.8494(5)
_cell_length_c                   9.4366(5)
_cell_measurement_reflns_used    6432
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      4.00
_cell_volume                     754.96(8)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       CCD
_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  0.0444
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6432
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         4.00
_exptl_absorpt_coefficient_mu    2.261
_exptl_absorpt_correction_T_max  0.715
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995, 1997)
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.962
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.391
_refine_diff_density_min         -0.338
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0015(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         861
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.0457
_refine_ls_R_factor_gt           0.0322
_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)+(0.0575P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0923
_reflns_number_gt                697
_reflns_number_total             861
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801544r_si_002.cif
_cod_data_source_block           CCDC-694325
_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 
;
_cod_original_cell_volume        754.96(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4306731
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.0000 0.17921(6) 0.2500 0.0294(3) Uani 1 2 d S . .
O1 O 0.11817(18) -0.0045(3) 0.7381(2) 0.0352(5) Uani 1 1 d . . .
O2 O 0.11698(18) 0.1367(2) 0.5307(2) 0.0337(5) Uani 1 1 d . . .
O3 O 0.1197(2) 0.3667(3) 0.2746(3) 0.0429(5) Uani 1 1 d D . .
C1 C 0.0682(3) 0.0381(3) 0.5789(4) 0.0296(6) Uani 1 1 d . . .
C2 C 0.1086(4) 0.5506(4) 0.2782(6) 0.0591(10) Uani 1 1 d . . .
C3 C 0.0377(7) 0.6028(9) 0.3336(10) 0.0554(17) Uani 0.50 1 d P . .
H3 H 0.1963(19) 0.337(3) 0.327(4) 0.028(8) Uiso 1 1 d D . .
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 0.0283(4) 0.0304(4) 0.0303(3) 0.000 0.0190(3) 0.000
O1 0.0332(11) 0.0401(12) 0.0283(10) 0.0003(8) 0.0176(9) -0.0051(9)
O2 0.0290(10) 0.0388(11) 0.0330(10) -0.0002(8) 0.0195(9) -0.0048(8)
O3 0.0319(12) 0.0358(12) 0.0596(14) 0.0059(10) 0.0284(11) -0.0001(9)
C1 0.0295(14) 0.0269(14) 0.0347(15) -0.0027(11) 0.0214(13) 0.0005(11)
C2 0.054(2) 0.0325(18) 0.091(3) 0.0093(17) 0.046(2) 0.0032(16)
C3 0.059(5) 0.040(4) 0.077(4) -0.020(3) 0.047(4) -0.014(3)
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'
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
_geom_angle_publ_flag
O3 Co1 O3 88.86(12) . 2 ?
O3 Co1 O2 98.89(8) . 2 ?
O3 Co1 O2 94.27(8) 2 2 ?
O3 Co1 O2 94.27(8) . . ?
O3 Co1 O2 98.89(8) 2 . ?
O2 Co1 O2 161.55(11) 2 . ?
O3 Co1 O1 86.12(9) . 6 ?
O3 Co1 O1 170.71(8) 2 6 ?
O2 Co1 O1 78.82(7) 2 6 ?
O2 Co1 O1 89.28(7) . 6 ?
O3 Co1 O1 170.71(8) . 5_556 ?
O3 Co1 O1 86.12(9) 2 5_556 ?
O2 Co1 O1 89.28(7) 2 5_556 ?
O2 Co1 O1 78.82(7) . 5_556 ?
O1 Co1 O1 99.87(11) 6 5_556 ?
C1 O1 Co1 113.06(17) . 5_556 ?
C1 O2 Co1 114.97(17) . . ?
C2 O3 Co1 129.10(19) . . ?
C2 O3 H3 111.7(19) . . ?
Co1 O3 H3 115.0(19) . . ?
O1 C1 O2 126.9(2) . . ?
O1 C1 C1 117.3(3) . 5_556 ?
O2 C1 C1 115.8(3) . 5_556 ?
C3 C2 O3 113.8(4) . . ?
C3 C2 C3 48.5(6) . 2 ?
O3 C2 C3 110.2(4) . 2 ?
C3 C3 C2 72.8(6) 2 . ?
C3 C3 C2 58.7(6) 2 2 ?
C2 C3 C2 120.5(5) . 2 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 O3 2.060(2) . ?
Co1 O3 2.060(2) 2 ?
Co1 O2 2.0796(18) 2 ?
Co1 O2 2.0796(18) . ?
Co1 O1 2.1312(19) 6 ?
Co1 O1 2.1312(19) 5_556 ?
O1 C1 1.244(3) . ?
O1 Co1 2.1312(19) 5_556 ?
O2 C1 1.261(3) . ?
O3 C2 1.453(4) . ?
O3 H3 0.828(18) . ?
C1 C1 1.554(5) 5_556 ?
C2 C3 1.391(7) . ?
C2 C3 1.556(8) 2 ?
C3 C3 1.220(15) 2 ?
C3 C2 1.556(8) 2 ?
