#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:13:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179804 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/00/7010056.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_7010056
loop_
_publ_author_name
'Price, Daniel J.'
'Powell, Annie K.'
'Wood, Paul T.'
_publ_section_title
;
 Hydrothermal synthesis, structure, stability and magnetism of
 Na2Co2(C2O4)3(H2O)2: a new metal oxalate ladder †
;
_journal_issue                   20
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3566
_journal_paper_doi               10.1039/b005494l
_journal_year                    2000
_chemical_compound_source        'Hydrothermal synthesis djp440bi'
_chemical_formula_analytical     'Na2 Co2 C6 O14 H4'
_chemical_formula_moiety         'Na2 Co2 C6 O14 H4'
_chemical_formula_structural     'Na2 Co2 (C2O4)3 (H2O)2'
_chemical_formula_sum            'C3 H2 Co Na O7'
_chemical_formula_weight         231.97
_chemical_melting_point          ?
_chemical_name_common            'Sodium cobalt oxalate'
_chemical_name_systematic
' Disodium dicobalto(2+)tris[ethandioate(2-)] dihydrate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL + manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 100.36(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.864(4)
_cell_length_b                   15.723(6)
_cell_length_c                   6.963(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.50
_cell_measurement_theta_min      12.26
_cell_volume                     631.5(6)
_computing_cell_refinement       'MSC Control Software'
_computing_data_collection       'MSC Control Software'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    SHELXTL+XP
_computing_publication_material  SHELXTL+XCIF
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Rigaku MSC AFCR7 4-circle difractometer'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0190
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1215
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 256
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.780
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9338
_exptl_absorpt_correction_type   'psi scans'
_exptl_absorpt_process_details
;  Measured with MSC's Diffraction Control Software PSI subroutine
and applied to the data with TEXSAN
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    2.440
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.309
_refine_diff_density_min         -0.272
_refine_diff_density_rms         0.075
_refine_ls_extinction_coef       0.0268(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.029
_refine_ls_goodness_of_fit_obs   1.059
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     118
_refine_ls_number_reflns         1104
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_restrained_S_obs      1.059
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_obs          0.0211
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0183P)²+0.1951P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0579
_refine_ls_wR_factor_obs         0.0526
_reflns_number_observed          886
_reflns_number_total             1104
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b005494l.txt
_cod_data_source_block           440-a
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value 'n/a' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0183P)^2^+0.1951P] 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^)+(0.0183P)^2^+0.1951P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        631.5(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7010056
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Co1 Co 0.76949(6) 0.10033(2) 0.21577(5) 0.0157(2) Uani 1 d . .
Na1 Na 0.9662(2) 0.31659(7) 0.3076(2) 0.0227(3) Uani 1 d . .
O1 O 0.8985(4) 0.10338(12) 0.5163(3) 0.0244(5) Uani 1 d . .
O7 O 0.6795(4) 0.08595(14) -0.0861(3) 0.0200(5) Uani 1 d . .
O3 O 1.0821(3) 0.15893(12) 0.1741(3) 0.0236(5) Uani 1 d . .
C1 C 1.0044(5) 0.0363(2) 0.5749(4) 0.0180(6) Uani 1 d . .
O6 O 1.3501(3) 0.29823(12) 0.2836(3) 0.0282(5) Uani 1 d . .
C2 C 1.2977(5) 0.1494(2) 0.2145(4) 0.0176(6) Uani 1 d . .
O2 O 1.1161(3) 0.02355(12) 0.7438(3) 0.0214(4) Uani 1 d . .
O4 O 1.4071(3) 0.08047(12) 0.2304(3) 0.0222(5) Uani 1 d . .
C3 C 1.4444(4) 0.2315(2) 0.2460(4) 0.0179(6) Uani 1 d . .
O5 O 1.6549(3) 0.22301(12) 0.2329(3) 0.0218(5) Uani 1 d . .
H2 H 0.6719(56) 0.0377(23) -0.1379(49) 0.028(10) Uiso 1 d . .
H1 H 0.5722(77) 0.1099(26) -0.1316(61) 0.055(14) 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
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
O5 Co1 O2 168.81(8) 1_455 3_756 ?
O5 Co1 O7 97.72(9) 1_455 . ?
O2 Co1 O7 93.00(8) 3_756 . ?
O5 Co1 O1 89.06(8) 1_455 . ?
O2 Co1 O1 80.51(7) 3_756 . ?
O7 Co1 O1 172.00(8) . . ?
O5 Co1 O3 84.23(8) 1_455 . ?
O2 Co1 O3 99.28(8) 3_756 . ?
O7 Co1 O3 88.72(8) . . ?
O1 Co1 O3 87.75(9) . . ?
O5 Co1 O4 78.40(7) 1_455 1_455 ?
O2 Co1 O4 98.91(8) 3_756 1_455 ?
O7 Co1 O4 87.66(9) . 1_455 ?
O1 Co1 O4 97.90(9) . 1_455 ?
O3 Co1 O4 161.61(8) . 1_455 ?
O5 Co1 Na1 81.71(6) 1_455 4_565 ?
O2 Co1 Na1 108.43(6) 3_756 4_565 ?
O7 Co1 Na1 44.27(6) . 4_565 ?
O1 Co1 Na1 133.56(6) . 4_565 ?
O3 Co1 Na1 46.20(6) . 4_565 ?
O4 Co1 Na1 124.04(6) 1_455 4_565 ?
O6 Na1 O5 129.86(9) . 1_455 ?
O6 Na1 O1 91.15(9) . 4_565 ?
O5 Na1 O1 98.10(8) 1_455 4_565 ?
O6 Na1 O7 145.18(9) . 4_566 ?
O5 Na1 O7 84.89(8) 1_455 4_566 ?
O1 Na1 O7 84.76(8) 4_565 4_566 ?
O6 Na1 O3 90.19(8) . 4_566 ?
O5 Na1 O3 112.09(8) 1_455 4_566 ?
O1 Na1 O3 138.90(8) 4_565 4_566 ?
O7 Na1 O3 71.43(7) 4_566 4_566 ?
O6 Na1 O2 75.87(7) . 4_565 ?
O5 Na1 O2 143.99(8) 1_455 4_565 ?
O1 Na1 O2 51.49(6) 4_565 4_565 ?
O7 Na1 O2 74.64(8) 4_566 4_565 ?
O3 Na1 O2 89.32(7) 4_566 4_565 ?
O6 Na1 O3 64.06(7) . . ?
O5 Na1 O3 65.80(7) 1_455 . ?
O1 Na1 O3 101.66(8) 4_565 . ?
O7 Na1 O3 150.54(8) 4_566 . ?
O3 Na1 O3 115.65(7) 4_566 . ?
O2 Na1 O3 131.59(7) 4_565 . ?
O6 Na1 C1 83.30(8) . 4_565 ?
O5 Na1 C1 121.54(9) 1_455 4_565 ?
O1 Na1 C1 25.64(7) 4_565 4_565 ?
O7 Na1 C1 78.20(8) 4_566 4_565 ?
O3 Na1 C1 114.31(8) 4_566 4_565 ?
O2 Na1 C1 25.86(7) 4_565 4_565 ?
O3 Na1 C1 119.00(8) . 4_565 ?
O6 Na1 Co1 124.98(7) . 4_566 ?
O5 Na1 Co1 93.30(6) 1_455 4_566 ?
O1 Na1 Co1 117.98(7) 4_565 4_566 ?
O7 Na1 Co1 35.88(5) 4_566 4_566 ?
O3 Na1 Co1 36.84(4) 4_566 4_566 ?
O2 Na1 Co1 87.21(5) 4_565 4_566 ?
O3 Na1 Co1 137.77(6) . 4_566 ?
C1 Na1 Co1 103.23(6) 4_565 4_566 ?
O6 Na1 Na1 73.91(6) . 4_565 ?
O5 Na1 Na1 66.66(6) 1_455 4_565 ?
O1 Na1 Na1 64.16(5) 4_565 4_565 ?
O7 Na1 Na1 132.65(6) 4_566 4_565 ?
O3 Na1 Na1 153.45(6) 4_566 4_565 ?
O2 Na1 Na1 106.62(5) 4_565 4_565 ?
O3 Na1 Na1 38.25(5) . 4_565 ?
C1 Na1 Na1 85.37(6) 4_565 4_565 ?
Co1 Na1 Na1 159.61(3) 4_566 4_565 ?
O6 Na1 Na1 98.51(7) . 4_566 ?
O5 Na1 Na1 75.23(7) 1_455 4_566 ?
O1 Na1 Na1 170.32(6) 4_565 4_566 ?
O7 Na1 Na1 87.62(6) 4_566 4_566 ?
O3 Na1 Na1 42.36(5) 4_566 4_566 ?
O2 Na1 Na1 131.66(5) 4_565 4_566 ?
O3 Na1 Na1 82.20(6) . 4_566 ?
C1 Na1 Na1 156.30(7) 4_565 4_566 ?
Co1 Na1 Na1 56.41(2) 4_566 4_566 ?
Na1 Na1 Na1 117.95(6) 4_565 4_566 ?
C1 O1 Co1 112.0(2) . . ?
C1 O1 Na1 99.9(2) . 4_566 ?
Co1 O1 Na1 147.80(10) . 4_566 ?
Co1 O7 Na1 99.85(9) . 4_565 ?
C2 O3 Co1 141.3(2) . . ?
C2 O3 Na1 108.6(2) . 4_565 ?
Co1 O3 Na1 96.96(8) . 4_565 ?
C2 O3 Na1 109.2(2) . . ?
Co1 O3 Na1 94.17(7) . . ?
Na1 O3 Na1 99.39(7) 4_565 . ?
O1 C1 O2 125.7(2) . . ?
O1 C1 C1 116.6(3) . 3_756 ?
O2 C1 C1 117.7(3) . 3_756 ?
O1 C1 Na1 54.45(13) . 4_566 ?
O2 C1 Na1 71.23(15) . 4_566 ?
C1 C1 Na1 170.9(3) 3_756 4_566 ?
C3 O6 Na1 127.0(2) . . ?
O3 C2 O4 127.0(3) . . ?
O3 C2 C3 116.4(2) . . ?
O4 C2 C3 116.5(2) . . ?
C1 O2 Co1 112.4(2) . 3_756 ?
C1 O2 Na1 82.9(2) . 4_566 ?
Co1 O2 Na1 162.76(9) 3_756 4_566 ?
C2 O4 Co1 111.2(2) . 1_655 ?
O6 C3 O5 126.0(3) . . ?
O6 C3 C2 118.7(2) . . ?
O5 C3 C2 115.3(2) . . ?
C3 O5 Co1 116.0(2) . 1_655 ?
C3 O5 Na1 130.9(2) . 1_655 ?
Co1 O5 Na1 110.80(9) 1_655 1_655 ?
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 O5 2.053(2) 1_455 ?
Co1 O2 2.063(2) 3_756 ?
Co1 O7 2.086(2) . ?
Co1 O1 2.094(2) . ?
Co1 O3 2.118(2) . ?
Co1 O4 2.168(2) 1_455 ?
Co1 Na1 3.5061(14) 4_565 ?
Na1 O6 2.305(2) . ?
Na1 O5 2.329(2) 1_455 ?
Na1 O1 2.359(2) 4_565 ?
Na1 O7 2.484(2) 4_566 ?
Na1 O3 2.549(2) 4_566 ?
Na1 O2 2.725(2) 4_565 ?
Na1 O3 2.774(2) . ?
Na1 C1 2.857(3) 4_565 ?
Na1 Co1 3.5062(14) 4_566 ?
Na1 Na1 4.0626(13) 4_565 ?
Na1 Na1 4.0627(13) 4_566 ?
O1 C1 1.255(3) . ?
O1 Na1 2.359(2) 4_566 ?
O7 Na1 2.484(2) 4_565 ?
O3 C2 1.254(3) . ?
O3 Na1 2.549(2) 4_565 ?
C1 O2 1.255(3) . ?
C1 C1 1.540(5) 3_756 ?
C1 Na1 2.857(3) 4_566 ?
O6 C3 1.235(3) . ?
C2 O4 1.254(3) . ?
C2 C3 1.545(4) . ?
O2 Co1 2.063(2) 3_756 ?
O2 Na1 2.726(2) 4_566 ?
O4 Co1 2.168(2) 1_655 ?
C3 O5 1.261(3) . ?
O5 Co1 2.053(2) 1_655 ?
O5 Na1 2.329(2) 1_655 ?
