#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/45/2004521.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_2004521
loop_
_publ_author_name
'Gromilov, S. A.'
'Alekseev, V. I.'
'Emelyanov, V. A.'
'Baidina, I. A.'
_publ_section_title
;
 Sodium Hexanitroruthenate(II) Monohydrate
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              288
_journal_page_last               290
_journal_paper_doi               10.1107/S0108270195012042
_journal_volume                  52
_journal_year                    1996
_chemical_formula_analytical     'H2 N6 Na4 O13 Ru'
_chemical_formula_iupac          'Na4 [Ru (N O2)6] , H2 O'
_chemical_formula_moiety         'Na4, N6 O12 Ru1, H2 O1'
_chemical_formula_structural     'Na4 (Ru (N O2)6) H2 O'
_chemical_formula_sum            'H2 N6 Na4 O13 Ru'
_chemical_formula_weight         487.11
_chemical_name_common            'sodium hexanitroruthenate(II) monohydrate'
_chemical_name_systematic
;
 sodium hexanitroruthenate(II) monohydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 94.86(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.920(2)
_cell_length_b                   12.929(3)
_cell_length_c                   12.177(2)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      8.73
_cell_measurement_theta_min      6.39
_cell_volume                     1242.4(5)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3403
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         3.02
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   '\y scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.604
_exptl_crystal_density_meas      2.600
_exptl_crystal_density_method    'flotation in bromoform/toluene'
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.79
_refine_diff_density_min         -1.33
_refine_ls_extinction_coef       0.0020(2)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1993)'
_refine_ls_goodness_of_fit_all   0.897
_refine_ls_goodness_of_fit_obs   0.960
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         1748
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.897
_refine_ls_restrained_S_obs      0.960
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_obs          0.0179
_refine_ls_shift/esd_max         0.062
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0238P)^2^]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.0437
_refine_ls_wR_factor_obs         0.0433
_reflns_number_observed          1518
_reflns_number_total             1748
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            mu1193.cif
_cod_data_source_block           mu1193
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'none' was changed to '?' - the value
is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004521
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_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_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Ru 1 .25 .25 .5 .01092(6) Uani d S Ru
N1 1 .1147(2) .12689(11) .43237(11) .0163(3) Uani d . N
O1 1 -.03967(15) .11649(11) .44357(11) .0256(3) Uani d . O
O2 1 .1817(2) .06029(10) .37562(11) .0275(3) Uani d . O
N2 1 .4770(2) .17510(11) .48434(12) .0168(3) Uani d . N
O3 1 .5600(2) .19351(12) .40373(13) .0340(3) Uani d . O
O4 1 .5423(2) .11408(12) .55309(12) .0338(3) Uani d . O
N3 1 .2668(2) .30940(11) .34399(11) .0154(3) Uani d . N
O5 1 .2069(2) .26448(10) .25960(11) .0290(3) Uani d . O
O6 1 .3431(2) .39278(10) .32902(11) .0254(3) Uani d . O
O1W 1 .5 -.0097(2) .25 .0288(4) Uani d S O
H1 1 .485(4) -.042(2) .302(2) .061(10) Uiso d . H
Na1 1 .65317(9) .37543(6) .38096(6) .0232(2) Uani d . Na
Na2 1 .74110(9) .08617(6) .30610(6) .0271(2) Uani d . Na
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N1 Ru N1 . 7_556 180.0 no
N1 Ru N2 . . 91.62(6) yes
N1 Ru N2 7_556 . 88.38(6) no
N1 Ru N2 . 7_556 88.38(6) no
N1 Ru N2 7_556 7_556 91.62(6) no
N2 Ru N2 . 7_556 180.0 no
N1 Ru N3 . 7_556 90.49(6) no
N1 Ru N3 7_556 7_556 89.51(6) no
N2 Ru N3 . 7_556 92.01(6) no
N2 Ru N3 7_556 7_556 87.99(6) no
N1 Ru N3 . . 89.51(6) yes
N1 Ru N3 7_556 . 90.49(6) no
N2 Ru N3 . . 87.99(6) yes
N2 Ru N3 7_556 . 92.01(6) no
N3 Ru N3 7_556 . 180.0 no
O2 N1 O1 . . 116.83(15) yes
O2 N1 Ru . . 121.65(11) no
O1 N1 Ru . . 121.49(11) no
N1 O1 Na2 . 1_455 127.86(11) no
N1 O1 Na1 . 7_556 122.60(11) no
Na2 O1 Na1 1_455 7_556 109.54(6) no
N1 O2 Na2 . 2_655 125.05(11) no
N1 O2 Na1 . 3_445 128.70(11) no
Na2 O2 Na1 2_655 3_445 101.43(5) no
O4 N2 O3 . . 115.94(14) yes
O4 N2 Ru . . 123.80(12) no
O3 N2 Ru . . 120.21(12) no
N2 O3 Na2 . . 131.26(12) no
N2 O3 Na1 . . 116.64(11) no
Na2 O3 Na1 . . 107.33(6) no
N2 O4 Na1 . 7_656 121.72(11) no
O5 N3 O6 . . 115.91(14) yes
O5 N3 Ru . . 122.60(11) no
O6 N3 Ru . . 121.47(11) no
O5 N3 Na1 . 2_655 57.99(9) no
O6 N3 Na1 . 2_655 58.67(8) no
Ru N3 Na1 . 2_655 170.21(6) no
N3 O5 Na2 . 2_655 129.73(11) no
N3 O5 Na1 . 2_655 97.75(10) no
Na2 O5 Na1 2_655 2_655 102.23(6) no
N3 O6 Na1 . . 111.19(10) no
N3 O6 Na1 . 2_655 96.63(10) no
Na1 O6 Na1 . 2_655 98.66(6) no
N3 O6 Na2 . 3_455 133.03(10) no
Na1 O6 Na2 . 3_455 113.51(5) no
Na1 O6 Na2 2_655 3_455 90.38(5) no
Na2 O1W Na2 . 2_655 115.71(10) no
O1 Na1 O2 7_556 3 91.38(5) no
O1 Na1 O4 7_556 7_656 97.89(6) no
O2 Na1 O4 3 7_656 82.14(5) no
O1 Na1 O3 7_556 . 78.69(5) no
O2 Na1 O3 3 . 166.71(6) no
O4 Na1 O3 7_656 . 107.77(6) no
O1 Na1 O6 7_556 . 77.64(5) no
O2 Na1 O6 3 . 89.80(5) no
O4 Na1 O6 7_656 . 170.73(6) no
O3 Na1 O6 . . 79.52(5) no
O1 Na1 O5 7_556 2_655 147.18(6) no
O2 Na1 O5 3 2_655 119.54(5) no
O4 Na1 O5 7_656 2_655 77.44(6) no
O3 Na1 O5 . 2_655 72.17(5) no
O6 Na1 O5 . 2_655 110.74(6) no
O1 Na1 O6 7_556 2_655 157.36(5) no
O2 Na1 O6 3 2_655 82.95(5) no
O4 Na1 O6 7_656 2_655 102.98(6) no
O3 Na1 O6 . 2_655 102.83(5) no
O6 Na1 O6 . 2_655 80.43(6) no
O5 Na1 O6 2_655 2_655 48.75(4) no
O1 Na1 N3 7_556 2_655 163.20(5) no
O2 Na1 N3 3 2_655 103.40(5) no
O4 Na1 N3 7_656 2_655 92.09(5) no
O3 Na1 N3 . 2_655 85.41(5) no
O6 Na1 N3 . 2_655 94.24(5) no
O5 Na1 N3 2_655 2_655 24.27(4) no
O6 Na1 N3 2_655 2_655 24.70(4) no
O1 Na1 Na2 7_556 4_655 129.90(5) no
O2 Na1 Na2 3 4_655 38.96(4) no
O4 Na1 Na2 7_656 4_655 83.93(4) no
O3 Na1 Na2 . 4_655 148.35(5) no
O6 Na1 Na2 . 4_655 92.70(4) no
O5 Na1 Na2 2_655 4_655 82.37(4) no
O6 Na1 Na2 2_655 4_655 45.53(4) no
N3 Na1 Na2 2_655 4_655 64.44(4) no
O1 Na1 Na1 7_556 2_655 118.92(5) no
O2 Na1 Na1 3 2_655 91.82(4) no
O4 Na1 Na1 7_656 2_655 142.89(5) no
O3 Na1 Na1 . 2_655 85.41(4) no
O6 Na1 Na1 . 2_655 41.41(4) no
O5 Na1 Na1 2_655 2_655 73.93(4) no
O6 Na1 Na1 2_655 2_655 39.93(4) no
N3 Na1 Na1 2_655 2_655 53.61(3) no
Na2 Na1 Na1 4_655 2_655 69.39(2) no
O1 Na1 Na2 7_556 7_656 34.81(3) no
O2 Na1 Na2 3 7_656 83.44(4) no
O4 Na1 Na2 7_656 7_656 63.26(5) no
O3 Na1 Na2 . 7_656 93.04(4) no
O6 Na1 Na2 . 7_656 111.41(5) no
O5 Na1 Na2 2_655 7_656 131.48(4) no
O6 Na1 Na2 2_655 7_656 161.90(4) no
N3 Na1 Na2 2_655 7_656 153.61(4) no
Na2 Na1 Na2 4_655 7_656 118.17(2) no
Na1 Na1 Na2 2_655 7_656 152.62(3) no
O1 Na1 Na2 7_556 . 109.68(4) no
O2 Na1 Na2 3 . 157.32(4) no
O4 Na1 Na2 7_656 . 86.59(4) no
O3 Na1 Na2 . . 35.44(3) no
O6 Na1 Na2 . . 102.54(4) no
O5 Na1 Na2 2_655 . 38.24(3) no
O6 Na1 Na2 2_655 . 80.50(4) no
N3 Na1 Na2 2_655 . 57.27(3) no
Na2 Na1 Na2 4_655 . 120.38(2) no
Na1 Na1 Na2 2_655 . 85.36(2) no
Na2 Na1 Na2 7_656 . 108.88(2) no
O1W Na2 O1 . 1_655 147.00(6) no
O1W Na2 O2 . 2_655 85.47(5) no
O1 Na2 O2 1_655 2_655 117.20(6) no
O1W Na2 O3 . . 86.74(6) no
O1 Na2 O3 1_655 . 89.26(6) no
O2 Na2 O3 2_655 . 139.62(6) no
O1W Na2 O5 . 2_655 123.58(7) no
O1 Na2 O5 1_655 2_655 86.66(5) no
O2 Na2 O5 2_655 2_655 76.55(5) no
O3 Na2 O5 . 2_655 75.16(6) no
O1W Na2 O6 . 3_545 76.27(6) no
O1 Na2 O6 1_655 3_545 83.16(5) no
O2 Na2 O6 2_655 3_545 82.17(5) no
O3 Na2 O6 . 3_545 133.74(6) no
O5 Na2 O6 2_655 3_545 148.90(6) no
O1W Na2 Na1 . 4_645 69.49(4) no
O1 Na2 Na1 1_655 4_645 111.81(4) no
O2 Na2 Na1 2_655 4_645 39.61(4) no
O3 Na2 Na1 . 4_645 156.12(5) no
O5 Na2 Na1 2_655 4_645 115.68(4) no
O6 Na2 Na1 3_545 4_645 44.09(3) no
O1W Na2 Na1 . 7_656 117.47(4) no
O1 Na2 Na1 1_655 7_656 35.65(4) no
O2 Na2 Na1 2_655 7_656 152.61(5) no
O3 Na2 Na1 . 7_656 61.50(5) no
O5 Na2 Na1 2_655 7_656 99.80(4) no
O6 Na2 Na1 3_545 7_656 88.77(4) no
Na1 Na2 Na1 4_645 7_656 131.43(3) no
O1W Na2 Na1 . . 114.70(5) no
O1 Na2 Na1 1_655 . 79.04(4) no
O2 Na2 Na1 2_655 . 114.61(4) no
O3 Na2 Na1 . . 37.23(4) no
O5 Na2 Na1 2_655 . 39.53(4) no
O6 Na2 Na1 3_545 . 159.75(4) no
Na1 Na2 Na1 4_645 . 154.17(3) no
Na1 Na2 Na1 7_656 . 71.12(2) no
O1W Na2 Na2 . 2_655 32.15(5) no
O1 Na2 Na2 1_655 2_655 152.29(5) no
O2 Na2 Na2 2_655 2_655 89.74(5) no
O3 Na2 Na2 . 2_655 64.35(5) no
O5 Na2 Na2 2_655 2_655 94.04(4) no
O6 Na2 Na2 3_545 2_655 108.41(3) no
Na1 Na2 Na2 4_645 2_655 92.86(3) no
Na1 Na2 Na2 7_656 2_655 117.65(4) no
Na1 Na2 Na2 . 2_655 83.96(2) no
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
Ru N1 . 2.0518(15) yes
Ru N1 7_556 2.0518(15) no
Ru N2 . 2.0649(14) yes
Ru N2 7_556 2.0649(14) no
Ru N3 7_556 2.0639(14) no
Ru N3 . 2.0639(14) yes
N1 O1 . 1.249(2) yes
N1 O2 . 1.250(2) yes
N2 O3 . 1.250(2) yes
N2 O4 . 1.232(2) yes
N3 O5 . 1.239(2) yes
N3 O6 . 1.257(2) yes
O1 Na2 1_455 2.341(2) yes
O1 Na1 7_556 2.390(2) yes
O2 Na2 2_655 2.369(2) yes
O2 Na1 3_445 2.402(2) yes
O3 Na1 . 2.488(2) yes
O3 Na2 . 2.385(2) yes
O4 Na1 7_656 2.481(2) yes
N3 Na1 2_655 2.988(2) no
O5 Na2 2_655 2.486(2) yes
O5 Na1 2_655 2.557(2) yes
O6 Na1 . 2.493(2) yes
O6 Na1 2_655 2.569(2) yes
O6 Na2 3_455 2.635(2) yes
O1W Na2 2_655 2.3300(15) yes
Na1 O1 7_556 2.390(2) no
Na1 O2 3 2.402(2) no
Na1 O4 7_656 2.481(2) no
Na1 O5 2_655 2.557(2) no
Na1 O6 2_655 2.569(2) no
Na1 N3 2_655 2.988(2) no
Na1 Na2 4_655 3.6927(12) no
Na1 Na1 2_655 3.840(2) no
Na1 Na2 7_656 3.8638(13) no
Na1 Na2 . 3.9256(14) no
Na2 O1 1_655 2.341(2) no
Na2 O2 2_655 2.369(2) no
Na2 O5 2_655 2.486(2) no
Na2 O6 3_545 2.635(2) no
Na2 O1W . 2.3300(15) no
Na2 Na1 7_656 3.8638(13) no
Na2 Na1 4_645 3.6927(12) no
Na2 Na2 2_655 3.946(2) no
