Crystal structure of K[Hg(SCN)~3~] ‒ a redetermination
Weil, Matthias; Häusler, Thomas; Acta Crystallographica Section E 70 (2014) i46–; doi:10.1107/S1600536814013403

data_2239821
_publ_section_title
;
 Crystal structure of K[Hg(SCN)~3~] -- a redetermination
;
_journal_coeditor_code           HB0013
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i46
_journal_paper_doi               10.1107/S1600536814013403
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'K [Hg (N C S)3]'
_chemical_formula_structural     'K [Hg (S C N)3]'
_chemical_formula_sum            'C3 Hg K N3 S3'
_chemical_formula_weight         413.93
_chemical_name_common            'Potassium mercury tris-thiocyanate'
_chemical_name_systematic
;
Potassium [trithiocyanatomercurate(II)]
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.951(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.2727(11)
_cell_length_b                   4.0775(4)
_cell_length_c                   10.9764(10)
_cell_measurement_reflns_used    4570
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.696
_cell_measurement_theta_min      3.407
_cell_volume                     457.44(8)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    '<i>ATOMS for Windows</i> (Dowty, 2006)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0371
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11940
_diffrn_reflns_theta_full        44.43
_diffrn_reflns_theta_max         44.43
_diffrn_reflns_theta_min         3.41
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    17.899
_exptl_absorpt_correction_T_max  .5042
_exptl_absorpt_correction_T_min  .2258
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.005
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.265
_refine_diff_density_min         -1.334
_refine_ls_extinction_coef       0.0219(8)
_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   1.029
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         3765
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0280
_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^)+(0.0218P)^2^+0.0583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0549
_refine_ls_wR_factor_ref         0.0616
_reflns_number_gt                2358
_reflns_number_total             3765
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hb0013sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2239821
_cod_database_fobs_code          2239821