Crystal structure of potassium trifluoro[1,3-dithiano]borate, K(C~4~S~2~H~7~BF~3~)
Stefani, H. A.; Cella, R.; Zukerman-Schpector, J.; Caracelli, I.; Zeitschrift für Kristallographie - New Crystal Structures 221 (2006) 167–168; doi:

data_8101955
_publ_section_title
;
Crystal structure of potassium trifluoro[1,3-dithiano]borate, 
K(C~4~S~2~H~7~BF~3~)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              167
_journal_page_last               168
_journal_volume                  221
_journal_year                    2006
_chemical_formula_moiety         'C4 H7 B F3 K S2'
_chemical_formula_structural     K(C4S2H7BF3)
_chemical_formula_sum            'C4 H7 B F3 K S2'
_chemical_formula_weight         226.13
_chemical_name_systematic
; 
potassium trifluoro[1,3-dithiano]borate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.964(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.7374(3)
_cell_length_b                   9.0612(1)
_cell_length_c                   13.5805(2)
_cell_measurement_reflns_used    4336
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.52
_cell_measurement_theta_min      2.65
_cell_volume                     1791.37(5)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'psi/omega, 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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            18651
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.40
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    1.039
_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    1.677
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular plate'
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.14
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4460
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0291
_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^)+(0.0560P)^2^+0.0320P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0846
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                3335
_reflns_number_total             4460
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1758.cff
_cod_data_source_block           jzs-0606
_cod_original_sg_symbol_H-M      P12(1)/c1
_cod_original_formula_sum        'C4 H7 B1 F3 K1 S2'
_cod_database_code               8101955