Redetermination of the crystal structure of K<sub>2</sub>Hg(SCN)<sub>4</sub>.
Bandemehr, Jascha; Conrad, Matthias; Kraus, Florian; Acta crystallographica. Section E, Crystallographic communications 73 (2017) 1073–1075; doi:10.1107/S2056989017009148

data_2311394
_publ_section_title
;
 Redetermination of the crystal structure of
 K<sub>2</sub>Hg(SCN)<sub>4</sub>.
;
_journal_coeditor_code           WM5399
_journal_issue                   'Pt 7'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              1073
_journal_page_last               1075
_journal_paper_doi               10.1107/S2056989017009148
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          'K2 Hg (S C N)4'
_chemical_formula_moiety         'C4 Hg N4 S4, 2(K)'
_chemical_formula_sum            'C4 Hg K2 N4 S4'
_chemical_formula_weight         511.11
_chemical_name_systematic
;
Dipotassium tetrathiocyanatomercurate(II)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_primary     other
_atom_sites_solution_secondary   other
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 106.648(6)
_cell_angle_gamma                90
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_cell_length_b                   9.3243(7)
_cell_length_c                   13.3313(11)
_cell_measurement_reflns_used    25154
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      35.02
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_computing_cell_refinement
;
X-AREA (Stoe & Cie, 2011)
;
_computing_data_collection
;
X-AREA (Stoe & Cie, 2011)
;
_computing_data_reduction
;
X-RED (Stoe & Cie, 2009)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 2015)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT2014 (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'Stoe IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0434
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14009
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.545
_diffrn_reflns_theta_min         2.939
_exptl_absorpt_coefficient_mu    13.214
_exptl_absorpt_correction_T_max  0.3435
_exptl_absorpt_correction_T_min  0.1031
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;
(X-RED32 and X-SHAPE; Stoe & Cie, 2009)
;
_exptl_crystal_colour            colourless
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_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
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_refine_diff_density_min         -0.748
_refine_ls_extinction_coef       0.0086(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2014 (Sheldrick, 2015b)
;
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    undef
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_refine_ls_number_reflns         2710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.078
_refine_ls_R_factor_all          0.0347
_refine_ls_R_factor_gt           0.0244
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0220P)^2^+1.7000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0499
_refine_ls_wR_factor_ref         0.0533
_reflns_number_gt                2298
_reflns_number_total             2710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5399sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1288.05(18)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2311394
_shelx_hkl_checksum              19869
_shelx_res_checksum              65677