K~2~[O(HgSO~3~)~3~], a new sulfitomercurate with an [OHg~3~] core
Weil, Matthias; Baumann, Stefan; Breitinger, Dietrich K.; Acta Crystallographica Section C 64 (2008) i35–i37; doi:10.1107/S0108270108005179

data_2016559
_publ_section_title
;
 K~2~[O(HgSO~3~)~3~], a new sulfitomercurate with an [OHg~3~] core
;
_journal_coeditor_code           IZ3045
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i35
_journal_page_last               i37
_journal_paper_doi               10.1107/S0108270108005179
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'K2 [O (Hg S O3)3]'
_chemical_formula_structural     'K2 [O (Hg S O3)3]'
_chemical_formula_sum            'Hg3 K2 O10 S3'
_chemical_formula_weight         936.15
_chemical_name_common
'dipotassium tris{[(sulfitomercurato(II)] oxonium}'
_chemical_name_systematic
;
dipotassium \m~3~-oxido-tris[sulfitomercury(II)]
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.352(4)
_cell_length_b                   20.734(11)
_cell_length_c                   7.780(4)
_cell_measurement_reflns_used    4956
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      29.969
_cell_measurement_theta_min      2.797
_cell_volume                     1186.0(11)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_molecular_graphics    'ATOMS (Dowty, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measurement_device_type  'Bruke SMART APEX CCD area-detector'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0312
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            12066
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.80
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    40.009
_exptl_absorpt_correction_T_max  0.3269
_exptl_absorpt_correction_T_min  0.0864
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(HABITUS; Herrendorf, 1997)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    5.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_ls_extinction_coef       0.00048(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0262
_refine_ls_R_factor_gt           0.0228
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0284P)^2^+1.2995P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0535
_refine_ls_wR_factor_ref         0.0547
_reflns_number_gt                1612
_reflns_number_total             1763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            iz3045.cif
_cod_data_source_block           I
_cod_original_cell_volume        1185.9(11)
_cod_database_code               2016559
_cod_database_fobs_code          2016559