Hexapotassium di-μ-dioxosulfato-bis[tetracyanoosmate(III)](<i>Os{—</i>Os}) dihydrate
Yanko, Oleg G.; Kharkova, Lyudmyla B.; Pekhnyo, Vasyl I.; Volkov, Serhii V.; Naumov, Dmitry Y.; Mironov, Yuri V.; Acta Crystallographica Section E 61 (2005) i211–i212; doi:10.1107/S1600536805027534

data_2206955
_publ_section_title
;
 Hexapotassium
 di-\m-dioxosulfato-bis[tetracyanoosmate(III)](<i>Os{---</i>Os})
 dihydrate
;
_journal_coeditor_code           HB6257
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i211
_journal_page_last               i212
_journal_paper_doi               10.1107/S1600536805027534
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'K6 [Os2 (C N)8 (S O2)2] , 2H2 O'
_chemical_formula_moiety         '6K + , C8 N8 O4 Os2 S2 6- , 2H2 O'
_chemical_formula_sum            'C8 H4 K6 N8 O6 Os2 S2'
_chemical_formula_weight         987.31
_chemical_name_systematic
;Hexapotassium di-\m-dioxosulfato-bis[tetracyanoosmate(III)](Os---Os)
 dihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                84.202(15)
_cell_angle_beta                 64.013(12)
_cell_angle_gamma                81.677(12)
_cell_formula_units_Z            1
_cell_length_a                   7.9496(10)
_cell_length_b                   8.9222(11)
_cell_length_c                   8.9747(15)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.94
_cell_measurement_theta_min      11.53
_cell_volume                     565.66(15)
_computing_cell_refinement       CD4CA0
_computing_data_collection       'CD4CA0 (Enraf--Nonius, 1989)'
_computing_data_reduction        'CADDAT (Enraf--Nonius, 1989)'
_computing_molecular_graphics    'BS (Kang & Ozawa, 2002)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       2\q/\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2150
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    12.553
_exptl_absorpt_correction_T_max  0.5912
_exptl_absorpt_correction_T_min  0.1567
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(CADDAT; Enraf--Nonius, 1989)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.898
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             454
_exptl_crystal_size_max          0.186
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.043
_refine_diff_density_max         1.387
_refine_diff_density_min         -1.624
_refine_ls_extinction_coef       0.0010(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0288P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0532
_refine_ls_wR_factor_ref         0.0538
_reflns_number_gt                1817
_reflns_number_total             1991
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6257.cif
_cod_data_source_block           I
_cod_original_cell_volume        565.66(14)
_cod_database_code               2206955
_cod_database_fobs_code          2206955