Two alternating BEDT-TTF packing motifs in alpha-kappa-(BEDT-TTF)2Hg(SCN)3.
Schlueter, John A.; Geiser, Urs; Whited, Michael A.; Drichko, Natalia; Salameh, Belal; Petukhov, Konstantin; Dressel, Martin; Dalton transactions (Cambridge, England : 2003)  (2007) 2580–2588; doi:10.1039/b701641g

data_7005385
_publ_section_title
;
 Two alternating BEDT-TTF packing motifs in
 alpha-kappa-(BEDT-TTF)2Hg(SCN)3.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2580
_journal_page_last               2588
_journal_paper_doi               10.1039/b701641g
_journal_year                    2007
_chemical_formula_moiety         'C3 Hg N3 S3, 2(C10 H8 S8)'
_chemical_formula_sum            'C23 H16 Hg N3 S19'
_chemical_formula_weight         1144.12
_chemical_name_common
'bis(ethylenedithio)tetrathiafulvalene mercury(ii) thiocyanate'
_chemical_name_systematic
;
?
;
_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   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                83.566(3)
_cell_angle_beta                 86.832(3)
_cell_angle_gamma                89.997(3)
_cell_formula_units_Z            4
_cell_length_a                   8.3007(7)
_cell_length_b                   11.7644(9)
_cell_length_c                   37.825(3)
_cell_measurement_reflns_used    1911
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.323
_cell_measurement_theta_min      3.004
_cell_volume                     3664.8(5)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Siemens, 1995)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2001)'
_computing_publication_material  'SHELXTL (Sheldrick, 2001)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2001)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Siemens SMART CCD area detector'
_diffrn_measurement_method       'area detector \w 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  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0624
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            25753
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.63
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.309
_exptl_absorpt_correction_T_max  0.550
_exptl_absorpt_correction_T_min  0.160
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details
;
(Sheldrick, 2001)
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.074
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2236
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.12
_refine_diff_density_max         3.086
_refine_diff_density_min         -4.039
_refine_diff_density_rms         0.241
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.611
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     810
_refine_ls_number_reflns         25753
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.611
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0790
_refine_ls_shift/su_max          0.023
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+5.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2194
_refine_ls_wR_factor_ref         0.2243
_reflns_number_gt                10925
_reflns_number_total             13640
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701641g.txt
_cod_data_source_block           BEDTTTF2HgSCN3
_cod_database_code               7005385