Hydrothermal synthesis, structure, stability and magnetism of Na2Co2(C2O4)3(H2O)2: a new metal oxalate ladder †
Price, Daniel J.; Powell, Annie K.; Wood, Paul T.; Journal of the Chemical Society, Dalton Transactions  (2000) 3566–; doi:10.1039/b005494l

data_7010056
_publ_section_title
;
 Hydrothermal synthesis, structure, stability and magnetism of
 Na2Co2(C2O4)3(H2O)2: a new metal oxalate ladder&#x200A;&#x2020;
;
_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       \w
_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+0.001xFc^2^\l^3^/sin(2\q)]^-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/[\s^2^(Fo^2^)+(0.0183P)^2^+0.1951P] where P=(Fo^2^+2Fc^2^)/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