K~2~[Hg(SO~3~)~2~]·2.25H~2~O
Weil, Matthias; Baumann, Stefan O.; Breitinger, Dietrich K.; Acta Crystallographica Section C 66 (2010) i89–i91; doi:10.1107/S0108270110032373

data_2017864
_publ_section_title
;
 K~2~[Hg(SO~3~)~2~]&#x00B7;2.25H~2~O
;
_journal_coeditor_code           SQ3257
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i89
_journal_page_last               i91
_journal_paper_doi               10.1107/S0108270110032373
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'K2 [Hg (S O3)2], 2.25H2 O'
_chemical_formula_moiety         '2(K +), Hg S4 O6 2-, 2.25(H2 O)'
_chemical_formula_structural     'K2 [Hg (S2 O3)2] (H2 O)2.25'
_chemical_formula_sum            'H4.5 Hg K2 O8.25 S2'
_chemical_formula_weight         479.45
_chemical_name_systematic
;
dipotassium bis(sulfito-\k<i>S</i>)mercurate(II) 2.25-hydrate
;
_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'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.6340(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            16
_cell_length_a                   24.0774(19)
_cell_length_b                   8.5348(7)
_cell_length_c                   19.2633(15)
_cell_measurement_reflns_used    5331
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.98
_cell_measurement_theta_min      2.55
_cell_volume                     3728.4(5)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'SMART (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_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      100(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker SMART CCD'
_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  0.0386
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            21048
_diffrn_reflns_theta_full        31.01
_diffrn_reflns_theta_max         31.01
_diffrn_reflns_theta_min         2.55
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.867
_exptl_absorpt_correction_T_max  0.6737
_exptl_absorpt_correction_T_min  0.0753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2006)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.417
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.670
_refine_diff_density_min         -0.984
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         5912
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0275P)^2^+2.5166P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0567
_refine_ls_wR_factor_ref         0.0582
_reflns_number_gt                5360
_reflns_number_total             5912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3257.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'H4.50 Hg K2 O8.25 S2'
_cod_database_code               2017864
_cod_database_fobs_code          2017864