Sodium Hexanitroruthenate(II) Monohydrate
Gromilov, S. A.; Alekseev, V. I.; Emelyanov, V. A.; Baidina, I. A.; Acta Crystallographica Section C 52 (1996) 288–290; doi:10.1107/S0108270195012042

data_2004521
_publ_section_title
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 Sodium Hexanitroruthenate(II) Monohydrate
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_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
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 sodium hexanitroruthenate(II) monohydrate
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_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       \w/2\q
_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
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_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
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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