Crystal and electronic structure of a new metallic modification of (ET)~2~[KHg(NCS)~4~]
Kazheva, Olga; Canadell, Enric; Aleksandrov, Grigorii; Kushch, Nataliya; Dyachenko, Oleg; Acta Crystallographica, Section B 58 (2002) 471–476; doi:10.1107/S0108768102001052

data_2103104
_publ_section_title
; Crystal and electronic structure of a new metallic modification of
(ET)~2~[KHg(NCS)~4~]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              471
_journal_page_last               476
_journal_paper_doi               10.1107/S0108768102001052
_journal_volume                  58
_journal_year                    2002
_chemical_formula_sum            'C24 H20 Hg K N4 S20'
_chemical_formula_weight         1245.33
_chemical_name_common
'[Bis(ethylenedithio)tetrathiafulvalene] tetrathiocyanatokalium mercury 2:1'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   'not found'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_type_scat_source
; 'C'  'C'   0.0033   0.0016
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'K'  'K'   0.2009   0.2494
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N'  'N'   0.0061   0.0033
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'S'  'S'   0.1246   0.1234
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Hg'  'Hg'  -2.3894   9.2266
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H'  'H'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
;
_cell_angle_alpha                86.20(3)
_cell_angle_beta                 86.02(3)
_cell_angle_gamma                81.00(3)
_cell_formula_units_Z            2
_cell_length_a                   6.6480(10)
_cell_length_b                   14.888(3)
_cell_length_c                   20.380(4)
_cell_measurement_temperature    110(2)
_cell_volume                     1984.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_detector_area_resol_mean CCD
_diffrn_measured_fraction_theta_full 0.700
_diffrn_measured_fraction_theta_max 0.700
_diffrn_measurement_device_type  'Bruker AXS SMART 1000'
_diffrn_measurement_method       omega-scanning
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1139
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            9096
_diffrn_reflns_theta_full        30.02
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    5.065
_exptl_absorpt_correction_T_max  0.658
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_type   'semiempirical (Sheldrick, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.084
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       'rhombic plates'
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.748
_refine_diff_density_min         -2.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.804
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         8123
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0555
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1403
_reflns_number_gt                5862
_reflns_number_total             8123
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            av0050.cif
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2103104