Crystal structure of potassium trifluoro(2-methyl-1,3-dithiano)borate, K(C~5~H~9~BF~3~S~2~)
Caracelli, Ignez; Stefani, Hélio A.; Siqueira Vieira, Adriano; Pereira Machado, Maria M.; Zukerman-Schpector, Julio; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 345–347; doi:

data_8102170
_publ_section_title
;
Crystal structure of potassium trifluoro(2-methyl-1,3-dithiano)borate, 
K(C~5~H~9~BF~3~S~2~)
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              345
_journal_page_last               347
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C5 H9 B F3 K S2'
_chemical_formula_structural     K(C5H9BF3S2)
_chemical_formula_sum            'C20 H36 B4 F12 K4 S8'
_chemical_formula_weight         240.15
_chemical_name_systematic
;
potassium trifluoro[2-methyl-1,3-dithiano]borate
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                114.995(2)
_cell_angle_beta                 92.035(2)
_cell_angle_gamma                92.390(2)
_cell_formula_units_Z            8
_cell_length_a                   11.9238(5)
_cell_length_b                   13.6060(5)
_cell_length_c                   14.0280(3)
_cell_measurement_reflns_used    22188
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.65
_cell_volume                     2057.35(13)
_computing_data_collection       'COLLECT-Nonius, 1997'
_computing_data_reduction        'DENZO and SCALEPACK'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'PARST, PLATON, WiGX'
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'psi/omega with kappa offsets'
_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  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22947
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         1.65
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.909
_exptl_absorpt_correction_T_max  0.9695
_exptl_absorpt_correction_T_min  0.8855
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.808
_refine_diff_density_min         -0.659
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         9327
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0680
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+1.7029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1170
_reflns_number_gt                7138
_reflns_number_total             9327
_reflns_threshold_expression     2sigma(I)
_cod_data_source_file            1267-2074.cff
_cod_data_source_block           jzs-0307
_cod_original_cell_volume        2057.35(12)
_cod_database_code               8102170