Disodium rhodizonate: a powder diffraction study
Dinnebier, Robert E.; Nuss, Hanne; Jansen, Martin; Acta Crystallographica Section E 61 (2005) m2148–m2150; doi:10.1107/S1600536805030552

data_2206926
_publ_section_title
;
 Disodium rhodizonate: a powder diffraction study
;
_journal_coeditor_code           CV6566
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2148
_journal_page_last               m2150
_journal_paper_doi               10.1107/S1600536805030552
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '2Na + , C6 O6 2-'
_chemical_formula_moiety         '2Na + , C6 O6 2-'
_chemical_formula_structural     'C6 O6 Na2'
_chemical_formula_sum            'C6 Na2 O6'
_chemical_formula_weight         214.04
_chemical_name_common            'disodium rhodizonate'
_chemical_name_systematic
;
Disodium 1,2,3,4-tetraoxo-5-cyclohexene-5,6-diolate
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   11.48349(5)
_cell_length_b                   14.32080(6)
_cell_length_c                   7.92477(3)
_cell_measurement_temperature    298
_cell_volume                     1303.250(9)
_computing_cell_refinement       'GSAS (Larson & Von Dreele, 1994)'
_computing_data_collection       'Please complete'
_computing_data_reduction        'GUFI (Dinnebier & Finger, 1998)'
_computing_molecular_graphics    'ATOMS (Dowty, 2002)'
_computing_publication_material  GSAS
_computing_structure_refinement  GSAS
_computing_structure_solution    GSAS
_diffrn_ambient_temperature      298
_diffrn_radiation_wavelength     0.400094
_exptl_absorpt_coefficient_mu    0.0
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.182
_exptl_crystal_F_000             848
_refine_diff_density_max         0.5
_refine_diff_density_min         -0.4
_refine_ls_goodness_of_fit_all   1.30
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     28
_refine_ls_number_restraints     0
_refine_ls_shift/su_max          2.25
_refine_ls_shift/su_mean         0.46
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_reflns_number_total             247
_cod_data_source_file            cv6566.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_geom_bond_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'N' changed to 'n' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (4
times).

'_geom_angle_publ_flag' value 'N' changed to 'n' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (5 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1303.250(16)
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               2206926
_cod_database_fobs_code          2206926