<i>N</i>-[Bis(dimethylamino)methylidene]-2-[(triphenylmethyl)sulfanyl]ethanaminium hexafluorophosphate
Neuba, Adam; Flörke, Ulrich; Henkel, Gerald; Acta Crystallographica Section E 67 (2011) o1238–o1239; doi:10.1107/S1600536811014929

data_2229925
_publ_section_title
;
 <i>N</i>-[Bis(dimethylamino)methylidene]-2-[(triphenylmethyl)sulfanyl]ethanaminium
 hexafluorophosphate
;
_journal_coeditor_code           BT5504
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1238
_journal_page_last               o1239
_journal_paper_doi               10.1107/S1600536811014929
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C26 H32 N3 S + , P F6 -'
_chemical_formula_moiety         'C26 H32 N3 S +, P F6 -'
_chemical_formula_sum            'C26 H32 F6 N3 P S'
_chemical_formula_weight         563.58
_chemical_name_systematic
;
<i>N</i>-[Bis(dimethylamino)methylidene]-
2-[(triphenylmethyl)sulfanyl]ethanaminium hexafluorophosphate
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                96.532(3)
_cell_angle_beta                 100.225(4)
_cell_angle_gamma                108.053(3)
_cell_formula_units_Z            2
_cell_length_a                   9.0111(14)
_cell_length_b                   9.1376(15)
_cell_length_c                   17.564(3)
_cell_measurement_reflns_used    786
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.89
_cell_measurement_theta_min      2.39
_cell_volume                     1331.0(4)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008) and local programs'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_sigmaI/netI    0.0803
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            11922
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_T_max  0.9391
_exptl_absorpt_correction_T_min  0.9236
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.422
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         6281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0474
_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^)+(0.0445P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                4547
_reflns_number_total             6281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5504.cif
_cod_data_source_block           I
_cod_database_code               2229925
_cod_database_fobs_code          2229925