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#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/06/4310642.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_4310642
loop_
_publ_author_name
'Masahiro Shikano'
'Claude Delmas'
'Jacques Darriet'
_publ_contact_author_address
;
ICMCB-CNRS, 87 AV. Dr. Schweitzer
33608 PESSAC cedex FRANCE
;
_publ_contact_author_email       darriet@icmcb.u-bordeaux.fr
_publ_contact_author_fax         '33 (0)5 40 00 27 61'
_publ_contact_author_name        'J. Darriet'
_publ_contact_author_phone       '33 (0)5 40 00 62 59'
_publ_section_title
;
 NaRuO2 and NaxRuO2.yH2O: New Oxide and Oxyhydrate with Two Dimensional
 RuO2Layers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1214
_journal_page_last               1216
_journal_paper_doi               10.1021/ic035324d
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'H0.9 Na0.22 O2.45 Ru'
_chemical_formula_weight         146.3
_chemical_name_systematic        ' ?'
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_audit_creation_method           'Jana2000 Version : 30/01/2003'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   2.9298
_cell_length_b                   2.9298
_cell_length_c                   21.9127
_cell_volume                     162.893
_computing_publication_material  '(Jana2000; Petricek and Dusek, 2000)'
_computing_structure_refinement  '(Jana2000; Petricek and Dusek, 2000)'
_diffrn_measurement_device_type  'Nonius CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            1125
_diffrn_reflns_theta_max         39.93
_diffrn_reflns_theta_min         2.79
_exptl_absorpt_coefficient_mu    6.898
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  1.000
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    4.4718
_exptl_crystal_F_000             202
_refine_diff_density_max         1.92
_refine_diff_density_min         -1.60
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.58
_refine_ls_goodness_of_fit_ref   1.58
_refine_ls_number_parameters     10
_refine_ls_number_reflns         88
_refine_ls_R_factor_all          0.0417
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(σ²(I)+0.0009I²)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0774
_refine_ls_wR_factor_ref         0.0774
_reflns_number_gt                88
_reflns_number_total             161
_reflns_threshold_expression     I>3σ(I)
_cod_data_source_file            ic035324dsi20031117_043412.cif
_cod_data_source_block           (I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'None' changed to 'none' 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_sg_symbol_H-M      'R -3 m'
_cod_original_formula_sum        'H0.9 Na0.22 O2.45 Ru1'
_cod_database_code               4310642
_cod_database_fobs_code          4310642
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -y,x-y,z
3 -y,-x,z
4 -x+y,-x,z
5 x,x-y,z
6 -x+y,y,z
7 -x,-y,-z
8 y,-x+y,-z
9 y,x,-z
10 x-y,x,-z
11 -x,-x+y,-z
12 x-y,-y,-z
13 2/3+x,1/3+y,1/3+z
14 2/3-y,1/3+x-y,1/3+z
15 2/3-y,1/3-x,1/3+z
16 2/3-x+y,1/3-x,1/3+z
17 2/3+x,1/3+x-y,1/3+z
18 2/3-x+y,1/3+y,1/3+z
19 2/3-x,1/3-y,1/3-z
20 2/3+y,1/3-x+y,1/3-z
21 2/3+y,1/3+x,1/3-z
22 2/3+x-y,1/3+x,1/3-z
23 2/3-x,1/3-x+y,1/3-z
24 2/3+x-y,1/3-y,1/3-z
25 1/3+x,2/3+y,2/3+z
26 1/3-y,2/3+x-y,2/3+z
27 1/3-y,2/3-x,2/3+z
28 1/3-x+y,2/3-x,2/3+z
29 1/3+x,2/3+x-y,2/3+z
30 1/3-x+y,2/3+y,2/3+z
31 1/3-x,2/3-y,2/3-z
32 1/3+y,2/3-x+y,2/3-z
33 1/3+y,2/3+x,2/3-z
34 1/3+x-y,2/3+x,2/3-z
35 1/3-x,2/3-x+y,2/3-z
36 1/3+x-y,2/3-y,2/3-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_adp_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
global Ru Uani 0 0 0.5 0.0432(6) 3 1 d . . .
(I) O Uani 0 0 0.1172(3) 0.0307(19) 6 1 d . . .
Na Na Uiso 0 0 0 0.045(8) 3 0.22 d . . .
O2h Na Uiso 0.155(6) 0.310(13) -0.0002(16) 0.033(7) 18 0.075 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
global Ru 0.0578(8) 0.0578(8) 0.0140(4) 0.0289(4) 0 0
(I) O 0.035(3) 0.035(3) 0.022(2) 0.0175(13) 0 0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Na 0.036 0.025 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
Ru -1.259 0.836 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
O 0.011 0.006 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
H 0.000 0.000 'International Tables Vol C Tables  4.2.6.8 and 6.1.1.1'
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru O1 . 13_445 2.009(4) yes
Ru O1 . 13_455 2.009(4) yes
Ru O1 . 13_555 2.009(4) yes
Ru O1 . 31_445 2.009(4) yes
Ru O1 . 31_545 2.009(4) yes
Ru O1 . 31_555 2.009(4) yes
O1 O1 . 19_445 2.750(7) yes
O1 O1 . 19_455 2.750(7) yes
O1 O1 . 19_555 2.750(7) yes
O1 Na . . 2.568(7) yes
O1 O2h . . 2.69(4) yes
O1 O2h . 7_555 2.69(4) yes
O1 O2h . 2_555 2.69(4) yes
O1 O2h . 8_555 2.69(4) yes
O1 O2h . 4_555 2.69(4) yes
O1 O2h . 10_555 2.69(4) yes
Na O2h . 1_445 2.283(15) yes
Na O2h . 1_545 2.28(3) yes
Na O2h . . 0.79(3) yes
Na O2h . 7_555 0.79(3) yes
Na O2h . 7_565 2.28(3) yes
Na O2h . 7_665 2.283(15) yes
Na O2h . 2_555 0.79(3) yes
Na O2h . 2_655 2.28(4) yes
Na O2h . 2_665 2.28(2) yes
Na O2h . 8_445 2.28(2) yes
Na O2h . 8_455 2.28(4) yes
Na O2h . 8_555 0.79(3) yes
Na O2h . 4_455 2.28(3) yes
Na O2h . 4_555 0.79(3) yes
Na O2h . 4_565 2.28(2) yes
Na O2h . 10_545 2.28(2) yes
Na O2h . 10_555 0.79(3) yes
Na O2h . 10_655 2.28(3) yes
O2h O2h . 7_555 1.57(4) yes
O2h O2h . 7_565 1.75(4) yes
O2h O2h . 7_665 1.75(2) yes
O2h O2h . 2_555 1.36(3) yes
O2h O2h . 2_565 2.54(5) yes
O2h O2h . 2_655 2.54(5) yes
O2h O2h . 2_665 1.57(3) yes
O2h O2h . 8_455 2.28(4) yes
O2h O2h . 8_555 0.79(5) yes
O2h O2h . 8_565 2.28(5) yes
O2h O2h . 4_455 2.54(3) yes
O2h O2h . 4_555 1.36(4) yes
O2h O2h . 4_565 1.57(4) yes
O2h O2h . 4_665 2.54(3) yes
O2h O2h . 10_555 0.79(3) yes
O2h O2h . 10_655 2.28(4) yes
O2h O2h . 10_665 2.28(3) yes
