#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/19/8101955.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101955
loop_
_publ_author_name
'Stefani, H. A.'
'Cella, R.'
'Zukerman-Schpector, J.'
'Caracelli, I.'
_publ_section_title
;
Crystal structure of potassium trifluoro[1,3-dithiano]borate, 
K(C₄S₂H₇BF₃)
;
_journal_issue                   2
_journal_name_full
'Zeitschrift für 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/[σ²(Fo²)+(0.0560P)²+0.0320P] where P=(Fo²+2Fc²)/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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
K1 K -0.00044(3) 0.07436(5) 0.21658(3) 0.04404(13) Uani 1 4 e d . . .
K2 K 0.13741(3) 0.36456(5) 0.02374(3) 0.04714(13) Uani 1 4 e d . . .
S1 S 0.31022(4) 0.23242(7) 0.19392(4) 0.05742(17) Uani 1 4 e d . . .
S2 S 0.35592(4) 0.36504(7) 0.39834(4) 0.05568(16) Uani 1 4 e d . . .
S3 S 0.14442(3) 0.67262(6) -0.11309(3) 0.04063(13) Uani 1 4 e d . . .
S4 S 0.26327(4) 0.67899(7) 0.08722(4) 0.05045(15) Uani 1 4 e d . . .
B1 B 0.17330(14) 0.3195(2) 0.30370(16) 0.0387(5) Uani 1 4 e d . . .
B2 B 0.07740(17) 0.7703(3) 0.05537(17) 0.0444(5) Uani 1 4 e d . . .
F11 F 0.10767(8) 0.34206(14) 0.21604(9) 0.0497(3) Uani 1 4 e d . . .
F12 F 0.16300(9) 0.17285(14) 0.33177(10) 0.0588(3) Uani 1 4 e d . . .
F13 F 0.14635(8) 0.40783(16) 0.37813(10) 0.0619(4) Uani 1 4 e d . . .
F21 F 0.08675(10) 0.85859(18) 0.14021(10) 0.0732(4) Uani 1 4 e d . . .
F22 F 0.04992(9) 0.62751(15) 0.08260(10) 0.0629(4) Uani 1 4 e d . . .
F23 F 0.00359(8) 0.82507(14) -0.01402(9) 0.0517(3) Uani 1 4 e d . . .
C1 C 0.27536(12) 0.3585(2) 0.28331(14) 0.0385(4) Uani 1 4 e d . . .
H1 H 0.2732 0.4573 0.2538 0.046 Uiso 1 4 e calc R . .
C2 C 0.41756(16) 0.3179(4) 0.1773(2) 0.0826(9) Uani 1 4 e d . . .
H2A H 0.4449 0.2617 0.1286 0.099 Uiso 1 4 e calc R . .
H2B H 0.4053 0.4165 0.1509 0.099 Uiso 1 4 e calc R . .
C3 C 0.48628(17) 0.3276(5) 0.2738(2) 0.0951(11) Uani 1 4 e d . . .
H3A H 0.4963 0.2295 0.3019 0.114 Uiso 1 4 e calc R . .
H3B H 0.5445 0.3631 0.2582 0.114 Uiso 1 4 e calc R . .
C4 C 0.45551(16) 0.4273(4) 0.3500(2) 0.0819(9) Uani 1 4 e d . . .
H4A H 0.4427 0.5239 0.3204 0.098 Uiso 1 4 e calc R . .
H4B H 0.5056 0.4383 0.4050 0.098 Uiso 1 4 e calc R . .
C5 C 0.16971(13) 0.7662(2) 0.00549(13) 0.0379(4) Uani 1 4 e d . . .
H5 H 0.1875 0.8680 -0.0067 0.045 Uiso 1 4 e calc R . .
C6 C 0.25316(15) 0.6760(3) -0.15752(16) 0.0568(6) Uani 1 4 e d . . .
H6A H 0.2468 0.6244 -0.2208 0.068 Uiso 1 4 e calc R . .
H6B H 0.2689 0.7777 -0.1694 0.068 Uiso 1 4 e calc R . .
C7 C 0.33118(14) 0.6067(3) -0.08694(17) 0.0591(6) Uani 1 4 e d . . .
H7A H 0.3152 0.5056 -0.0737 0.071 Uiso 1 4 e calc R . .
H7B H 0.3857 0.6046 -0.1188 0.071 Uiso 1 4 e calc R . .
C8 C 0.35273(15) 0.6886(3) 0.01058(18) 0.0603(6) Uani 1 4 e d . . .
H8A H 0.3640 0.7914 -0.0033 0.072 Uiso 1 4 e calc R . .
H8B H 0.4088 0.6486 0.0479 0.072 Uiso 1 4 e calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F12 K1 F11 46.51(3) . . ?
F12 K1 B1 22.90(4) . . ?
F11 K1 B1 23.97(4) . . ?
F11 K2 F22 69.50(4) . . ?
F11 K2 S3 127.99(3) . . ?
F22 K2 S3 61.35(3) . . ?
F11 K2 S1 62.25(3) . . ?
F22 K2 S1 115.17(3) . . ?
S3 K2 S1 125.94(2) . . ?
F11 K2 S4 89.01(3) . . ?
F22 K2 S4 59.47(3) . . ?
S3 K2 S4 52.31(2) . . ?
S1 K2 S4 78.60(2) . . ?
C1 S1 C2 99.2(1) . . ?
C1 S1 K2 88.43(6) . . ?
C2 S1 K2 110.12(9) . . ?
C4 S2 C1 99.1(1) . . ?
C6 S3 C5 102.7(1) . . ?
C6 S3 K2 107.76(9) . . ?
C5 S3 K2 85.24(6) . . ?
C8 S4 C5 100.4(1) . . ?
C8 S4 K2 108.04(9) . . ?
C5 S4 K2 83.02(6) . . ?
F13 B1 F12 107.0(2) . . ?
F13 B1 F11 106.8(2) . . ?
F12 B1 F11 106.0(2) . . ?
F13 B1 C1 112.2(2) . . ?
F12 B1 C1 113.6(2) . . ?
F11 B1 C1 110.8(2) . . ?
F13 B1 K1 109.7(1) . . ?
F12 B1 K1 51.40(9) . . ?
F11 B1 K1 55.73(9) . . ?
C1 B1 K1 138.1(1) . . ?
F21 B2 F23 108.5(2) . . ?
F21 B2 F22 107.6(2) . . ?
F23 B2 F22 105.8(2) . . ?
F21 B2 C5 112.3(2) . . ?
F23 B2 C5 109.9(2) . . ?
F22 B2 C5 112.4(2) . . ?
B1 F11 K2 128.4(1) . . ?
B1 F11 K1 100.3(1) . . ?
K2 F11 K1 103.62(4) . . ?
B1 F12 K1 105.7(1) . . ?
B2 F22 K2 121.5(1) . . ?
B1 C1 S1 110.4(1) . . ?
B1 C1 S2 111.3(1) . . ?
S1 C1 S2 112.7(1) . . ?
C3 C2 S1 113.2(2) . . ?
C4 C3 C2 113.3(2) . . ?
C3 C4 S2 114.7(2) . . ?
B2 C5 S3 108.4(1) . . ?
B2 C5 S4 111.4(1) . . ?
S3 C5 S4 111.9(1) . . ?
C7 C6 S3 114.2(2) . . ?
C8 C7 C6 112.8(2) . . ?
C7 C8 S4 114.2(2) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
K1 F12 2.806(2) . ?
K1 F11 2.903(1) . ?
K1 B1 3.456(2) . ?
K2 F11 2.722(1) . ?
K2 F22 2.881(1) . ?
K2 S3 3.3638(8) . ?
K2 S1 3.3804(8) . ?
K2 S4 3.4355(9) . ?
S1 C1 1.799(2) . ?
S1 C2 1.807(3) . ?
S2 C4 1.790(3) . ?
S2 C1 1.810(2) . ?
S3 C6 1.798(2) . ?
S3 C5 1.807(2) . ?
S4 C8 1.805(2) . ?
S4 C5 1.811(2) . ?
B1 F13 1.395(2) . ?
B1 F12 1.397(3) . ?
B1 F11 1.427(2) . ?
B1 C1 1.610(3) . ?
B2 F21 1.392(3) . ?
B2 F23 1.414(3) . ?
B2 F22 1.422(3) . ?
B2 C5 1.612(3) . ?
C2 C3 1.528(4) . ?
C3 C4 1.496(5) . ?
C6 C7 1.514(3) . ?
C7 C8 1.508(3) . ?
