2-[(Diisopropylthiophosphoryl)amino]pyridinium tetrafluoroborate
Holzhacker, Christian; Kirchner, Karl; Mereiter, Kurt; Acta Crystallographica Section E 68 (2012) o1835–o1836; doi:10.1107/S1600536812022295

data_2234978
_publ_section_title
;
 2-[(Diisopropylthiophosphoryl)amino]pyridinium tetrafluoroborate
;
_journal_coeditor_code           EZ2293
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1835
_journal_page_last               o1836
_journal_paper_doi               10.1107/S1600536812022295
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C11 H20 N2 P S +, B F4 -'
_chemical_formula_moiety         'C11 H20 N2 P S +, B F4 -'
_chemical_formula_sum            'C11 H20 B F4 N2 P S'
_chemical_formula_weight         330.13
_chemical_name_common            '1569 [SPN-iPr-H+]BF4'
_chemical_name_systematic
;
2-[(Diisopropylthiophosphoryl)amino]pyridinium tetrafluoroborate
;
_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                88.2210(10)
_cell_angle_beta                 86.0670(10)
_cell_angle_gamma                82.2990(10)
_cell_formula_units_Z            4
_cell_length_a                   9.58160(10)
_cell_length_b                   11.3855(2)
_cell_length_c                   14.3650(2)
_cell_measurement_reflns_used    9086
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.51
_cell_measurement_theta_min      2.27
_cell_volume                     1548.93(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT and XPREP (Bruker, 2008)'
_computing_molecular_graphics    'Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material
;
PLATON (Spek, 2009) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            40158
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         2.27
_exptl_absorpt_coefficient_mu    0.344
_exptl_absorpt_correction_T_max  0.86
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.547
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         8997
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0274
_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^)+(0.0381P)^2^+0.7013P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0736
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                8332
_reflns_number_total             8997
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ez2293.cif
_cod_data_source_block           I
_cod_database_code               2234978
_cod_database_fobs_code          2234978