#------------------------------------------------------------------------------
#$Date: 2010-11-08 17:07:04 +0000 (Mon, 08 Nov 2010) $
#$Revision: 2130 $
#$URL: svn://cod.ibt.lt/cod/cif/4/4310642.hkl $
#------------------------------------------------------------------------------
#
# 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_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
_reflns_number_total             161
_[local]_cod_data_source_file    ic035324dsi20031117_043412.hkl
_[local]_cod_data_source_block   (I)
_[local]_cod_cif_authors_sg_H-M  'R -3 m'
_[local]_cod_chemical_formula_sum_orig 'H0.9 Na0.22 O2.45 Ru1'
_cod_database_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

#=======================================================================

# 11. STRUCTURE-FACTOR LIST

loop_
 _refln_index_h                                              
 _refln_index_k                                              
 _refln_index_l                                              
 _refln_intensity_meas                                       
 _refln_intensity_calc                                       
 _refln_intensity_sigma                                      
 _refln_observed_status                                      
   0   3   0   2700.9   2197.5  295.1 o
  -1   1   1  24100.4  25229.7  484.1 o
   0   2   1   6326.7   6446.7  352.7 o
  -2   3   1   1919.9   1274.4  140.4 o
   0   1   2  86304.8  74111.3 2330.8 o
  -2   2   2  11959.1  11377.8  521.9 o
  -1   3   2   3503.3   3203.8  213.6 o
  -1   2   3  27012.6  24792.6  657.1 o
  -3   3   3   1846.5   1693.2  323.6 o
   0   3   3   1420.6   1693.9  329.7 o
  -1   1   4  26864.8  30724.6  602.4 o
   0   2   4   5391.5   4780.1  283.8 o
  -2   3   4   1519.8   1346.8  129.1 o
   0   1   5  88941.8  77112.0 1880.4 o
  -2   2   5  16603.9  16748.9  692.4 o
  -1   3   5   4288.6   3952.3  249.5 o
   0   4   5   1821.0    150.5  597.4 o
   0   0   6 118873.2 112010.0 1736.9 o
  -1   2   6  12989.6  13896.8  374.8 o
   0   3   6   1142.2    845.7  249.3 o
  -1   1   7  28278.5  28549.2  620.9 o
   0   2   7   6935.2   7324.9  396.8 o
  -2   3   7   1892.2   1569.2  168.9 o
   0   1   8  89311.6  82900.8 2013.2 o
  -2   2   8  15310.3  14781.8  623.2 o
  -1   3   8   4096.5   4348.7  187.9 o
   0   0   9  19995.5  22522.9  622.7 o
  -1   2   9   6609.1   7095.1  179.5 o
  -1   1  10  56528.9  55903.4  882.9 o
   0   2  10  10278.6  10493.5  421.5 o
  -2   3  10   2877.5   3137.0  167.4 o
   0   1  11  37284.2  34751.1  693.9 o
  -2   2  11   8335.7   9134.0  327.9 o
  -1   3  11   2357.1   2229.1  122.3 o
   0   0  12  46260.0  46061.0  713.9 o
  -1   2  12   6778.6   7155.3  159.5 o
  -1   1  13  43871.7  41975.8  593.4 o
   0   2  13  10638.1  11437.8  446.0 o
  -2   3  13   2745.3   3029.0  167.0 o
   0   1  14  20607.2  21894.2  302.8 o
  -2   2  14   4355.6   4377.9  150.8 o
  -1   3  14   1434.2   1266.2  121.4 o
   0   0  15  28330.9  30231.0  701.8 o
  -1   2  15   8885.3   9095.5  254.9 o
  -1   1  16  33035.6  33711.2  493.3 o
   0   2  16   7835.6   7756.2  416.2 o
  -2   3  16   2043.2   2468.6  336.7 o
   0   1  17  10357.0  10413.2  217.0 o
  -2   2  17   2813.7   3013.0  246.6 o
   0   0  18  52109.8  48623.5 1811.9 o
  -1   2  18  10226.5  10559.5  252.9 o
  -1   1  19  14313.5  14241.8  289.1 o
   0   2  19   4090.8   4304.3  245.0 o
  -2   3  19   1140.4   1109.4  181.6 o
   0   1  20  12922.0  13155.7  275.1 o
  -2   2  20   3336.7   3047.1  413.5 o
  -1   3  20    805.4    896.9  256.7 o
   0   0  21  26021.2  26074.2  531.7 o
  -1   2  21   8185.9   8517.8  292.4 o
  -3   3  21   1254.7    854.1  321.5 o
  -1   1  22   9511.8   9465.6  177.8 o
   0   2  22   2211.1   2172.8  235.3 o
   0   1  23  12037.6  11912.6  429.7 o
  -2   2  23   3497.4   3751.6  493.2 o
   0   0  24  23140.7  20557.2 1140.9 o
  -1   2  24   4651.4   5167.5  197.0 o
  -1   1  25   6329.3   6001.8  361.8 o
   0   2  25   1731.6   1772.5  364.1 o
   0   1  26  11863.7  11904.8  496.4 o
  -2   2  26   3092.2   3440.6  541.2 o
   0   0  27   8381.3   8407.5  252.5 o
  -1   2  27   2748.4   2679.9  252.0 o
  -3   3  27   1773.6    212.8  496.5 o
  -1   1  28   6598.0   6613.1  261.8 o
   0   1  29   7713.0   7433.5  206.2 o
  -2   2  29   2141.6   2448.2  604.6 o
   0   0  30   7329.0   6572.0  296.6 o
  -1   2  30   1207.0   1594.9  318.6 o
  -1   1  31   5585.9   5671.7  540.9 o
   0   1  32   4670.6   4463.9  210.5 o
   0   0  33   4738.6   4293.9  415.0 o
  -1   2  33   1629.5   1327.3  498.7 o
  -1   1  34   4197.5   4575.1  367.5 o
   0   1  35   2264.8   2260.3  581.1 o
   0   0  36   4960.8   4365.9  945.3 o
  -1   2  36   2475.9   1249.5  537.8 o
  -1   1  37   2428.8   2610.8  502.0 o