#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/69/2206926.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2206926
loop_
_publ_author_name
'Dinnebier, Robert E.'
'Nuss, Hanne'
'Jansen, Martin'
_publ_section_title
;
Disodium rhodizonte. 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_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(16)
_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
_[local]_cod_data_source_file    cv6566.cif
_[local]_cod_cif_authors_sg_H-M  'F d d d'
_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 
;
_cod_database_code               2206926
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/4,+z+1/4
3 +x+1/4,-y,+z+1/4
4 -x+3/4,-y+1/4,+z+1/2
5 -x,-y,-z
6 +x,-y+3/4,-z+3/4
7 -x+3/4,+y,-z+3/4
8 +x+1/4,+y+3/4,-z+1/2
9 +x,+y+1/2,+z+1/2
10 -x,+y+3/4,+z+3/4
11 +x+1/4,-y+1/2,+z+3/4
12 -x+3/4,-y+3/4,+z
13 -x,-y+1/2,-z+1/2
14 +x,-y+1/4,-z+1/4
15 -x+3/4,+y+1/2,-z+1/4
16 +x+1/4,+y+1/4,-z
17 +x+1/2,+y,+z+1/2
18 -x+1/2,+y+1/4,+z+3/4
19 +x+3/4,-y,+z+3/4
20 -x+1/4,-y+1/4,+z
21 -x+1/2,-y,-z+1/2
22 +x+1/2,-y+3/4,-z+1/4
23 -x+1/4,+y,-z+1/4
24 +x+3/4,+y+3/4,-z
25 +x+1/2,+y+1/2,+z
26 -x+1/2,+y+3/4,+z+1/4
27 +x+3/4,-y+1/2,+z+1/4
28 -x+1/4,-y+3/4,+z+1/2
29 -x+1/2,-y+1/2,-z
30 +x+1/2,-y+1/4,-z+3/4
31 -x+1/4,+y+1/2,-z+3/4
32 +x+3/4,+y+1/4,-z+1/2
loop_
_atom_site_label
_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_type_symbol
Na1 0.47634(6) 0.125 0.125 0.0268(3) Uiso 1.0 Na
C2 0.125 0.22737(11) 0.125 0.0181(6) Uiso 1.0 C
C3 0.12995(16) 0.17552(8) 0.28431(12) 0.0214(4) Uiso 1.0 C
O4 0.125 -0.06472(8) 0.125 0.0270(4) Uiso 1.0 O
O5 0.14364(7) 0.03213(5) -0.17135(9) 0.0274(3) Uiso 1.0 O
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na 0.000 0.000 International_Tables_Vol_C
C 0.000 0.000 International_Tables_Vol_C
O 0.000 0.000 International_Tables_Vol_C
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C3 C2 C3 23 . 119.13(16) n
C2 C3 C3 . 20 120.13(8) n
C3 C2 O4 1 20 120.44(8) n
C3 C3 O5 20 14 119.48(7) n
C2 C3 O5 . 14 120.39(11) n
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2 C3 . 1.4658(11) n
C3 C3 20 1.451(2) n
C2 O4 20 1.2509(17) n
C3 O5 14 1.2537(11) n