The twinned crystal structure of tripotassium benzene-1,3,5-tris(trifluoroborate)
Franz, Daniel; Wagner, Matthias; Lerner, Hans-Wolfram; Bolte, Michael; Acta Crystallographica Section C 66 (2010) m152–m156; doi:10.1107/S0108270110015787

data_2017683
_publ_section_title
;
 The twinned crystal structure of tripotassium
 benzene-1,3,5-tris(trifluoroborate)
;
_journal_coeditor_code           LN3143
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m152
_journal_page_last               m156
_journal_paper_doi               10.1107/S0108270110015787
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '3K +, C6 H3 B3 F9 3-'
_chemical_formula_moiety         '3(K +), C6 H3 B3 F9 3-'
_chemical_formula_sum            'C6 H3 B3 F9 K3'
_chemical_formula_weight         395.81
_chemical_name_systematic
;
tripotassium benzene-1,3,5-tris(trifluoroborate)
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                68.66(3)
_cell_angle_beta                 74.28(3)
_cell_angle_gamma                71.14(3)
_cell_formula_units_Z            2
_cell_length_a                   7.4025(15)
_cell_length_b                   8.9349(18)
_cell_length_c                   11.160(2)
_cell_measurement_reflns_used    6084
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      3.7
_cell_volume                     640.7(3)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics    'XP (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'Stoe IPDS II two-circle'
_diffrn_measurement_method       \w
_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  0.0929
_diffrn_reflns_av_sigmaI/netI    0.0700
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6291
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.82
_diffrn_reflns_theta_min         3.66
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.156
_exptl_absorpt_correction_T_max  0.7378
_exptl_absorpt_correction_T_min  0.6877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2009; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.052
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.573
_refine_ls_extinction_coef       0.118(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2378
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0641
_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^)+(0.1361P)^2^+0.1647P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1736
_refine_ls_wR_factor_ref         0.1796
_reflns_number_gt                2185
_reflns_number_total             2378
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ln3143.cif
_cod_data_source_block           I
_cod_original_cell_volume        640.7(2)
_cod_database_code               2017683
_cod_database_fobs_code          2017683