3-Methylamido-3',4'-ethylenedithiotetrathiafulvalene(+) potassium tetraisothiocyanatomercury(II)
Simonov, Sergey; Zorina, Leokadiya; Kushch, Natal'ya; Mézière, Cécile; Batail, Patrick; Acta Crystallographica Section C 63 (2007) m126–m128; doi:10.1107/S0108270107006154

data_2015825
_publ_section_title
;
 3-Methylamido-3',4'-ethylenedithiotetrathiafulvalene(+) potassium
 tetraisothiocyanatomercury(II)
;
_journal_coeditor_code           AV3066
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m126
_journal_page_last               m128
_journal_paper_doi               10.1107/S0108270107006154
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'K (C10 H9 N O S6) [Hg (S1 C1 N1)4]'
_chemical_formula_moiety         'K +, C10 H9 N O S6 +,  C4 Hg1 N4 S4 2-'
_chemical_formula_sum            'C14 H9 Hg K N5 O S10'
_chemical_formula_weight         823.55
_chemical_name_systematic
;
potassium  3',4'-ethylenedithio-3-methylamidotetrathiafulvalene(+)
tetraisothiocyanatomercury(II)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.879(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.7129(17)
_cell_length_b                   7.9403(9)
_cell_length_c                   24.862(3)
_cell_measurement_reflns_used    7058
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.14
_cell_measurement_theta_min      2.98
_cell_volume                     2649.1(6)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'APEX2 and WinGX (Farrugia, 1999)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.930
_diffrn_measurement_device_type  'Bruker X8Apex CCD detector'
_diffrn_measurement_method       '\w and \f'
_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  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            25746
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.48
_diffrn_reflns_theta_min         3.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.775
_exptl_absorpt_correction_T_max  0.8764
_exptl_absorpt_correction_T_min  0.4298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.065
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       small
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.611
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         6827
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0176P)^2^+0.5772P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                4594
_reflns_number_total             6827
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av3066.cif
_cod_data_source_block           I
_cod_original_cell_volume        2649.2(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2015825
_cod_database_fobs_code          2015825