Tri-<i>tert</i>-butylphosphonium hydroxytris(pentafluorophenyl)borate
Klahn, Marcus; Spannenberg, Anke; Rosenthal, Uwe; Acta Crystallographica Section E 68 (2012) o1549–; doi:10.1107/S1600536812018144

data_2234670
_publ_section_title
;
 Tri-<i>tert</i>-butylphosphonium hydroxytris(pentafluorophenyl)borate
;
_journal_coeditor_code           HG5215
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1549
_journal_paper_doi               10.1107/S1600536812018144
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C12 H28 P +, C18 H B F15 O -'
_chemical_formula_moiety         'C12 H28 P +, C18 H B F15 O -'
_chemical_formula_sum            'C30 H29 B F15 O P'
_chemical_formula_weight         732.31
_chemical_name_systematic
;
Tri-<i>tert</i>-butylphosphonium hydroxytris(pentafluorophenyl)borate
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_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                112.31(3)
_cell_angle_beta                 94.51(3)
_cell_angle_gamma                108.93(3)
_cell_formula_units_Z            2
_cell_length_a                   9.798(2)
_cell_length_b                   12.042(2)
_cell_length_c                   15.389(3)
_cell_measurement_reflns_used    5729
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      1.49
_cell_volume                     1546.1(8)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2005)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2005)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2005)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Stoe IPDS II'
_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  0.0312
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            24084
_diffrn_reflns_theta_full        26.72
_diffrn_reflns_theta_max         26.72
_diffrn_reflns_theta_min         1.47
_exptl_absorpt_coefficient_mu    0.205
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.199
_refine_diff_density_min         -0.244
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.839
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         6557
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.839
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0383P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                4256
_reflns_number_total             6557
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            hg5215.cif
_cod_data_source_block           I
_cod_original_cell_volume        1546.2(8)
_cod_database_code               2234670
_cod_database_fobs_code          2234670