2-[(Dimethylphenylphosphanylidene)azaniumyl]-5-methylbenzenesulfonate benzene monosolvate
Burns, Christopher T.; Shang, Suisheng; Mashuta, Mark S.; Acta Crystallographica Section E 69 (2013) o964–o965; doi:10.1107/S1600536813013755

data_2237981
_publ_section_title
;
 2-[(Dimethylphenylphosphanylidene)azaniumyl]-5-methylbenzenesulfonate
 benzene monosolvate
;
_journal_coeditor_code           PK2483
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o964
_journal_page_last               o965
_journal_paper_doi               10.1107/S1600536813013755
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C15 H18 N O3 P S, C6 H6'
_chemical_formula_moiety         'C15 H18 N O3 P S, C6 H6'
_chemical_formula_sum            'C21 H24 N O3 P S'
_chemical_formula_weight         401.44
_chemical_melting_point          490
_chemical_name_systematic
;
2-[(Dimethylphenylphosphanylidene)azaniumyl]-5-methylbenzenesulfonate
benzene monosolvate
;
_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
_cell_angle_alpha                68.665(2)
_cell_angle_beta                 78.180(2)
_cell_angle_gamma                70.630(2)
_cell_formula_units_Z            2
_cell_length_a                   9.3696(2)
_cell_length_b                   10.3141(2)
_cell_length_c                   11.7579(3)
_cell_measurement_reflns_used    16324
_cell_measurement_temperature    100.05(10)
_cell_measurement_theta_max      29.0164
_cell_measurement_theta_min      3.3136
_cell_volume                     993.90(4)
_computing_cell_refinement       '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_data_collection       '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_data_reduction        '<i>CrysAlis PRO</i> (Agilent, 2010)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and
Mercury (Macrae <i>et al.</i>, 2006)
;
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      99.95(10)
_diffrn_detector_area_resol_mean 10.2836
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Agilent Xcalibur (Ruby, Gemini)'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22626
_diffrn_reflns_theta_full        29.08
_diffrn_reflns_theta_max         29.08
_diffrn_reflns_theta_min         3.32
_exptl_absorpt_coefficient_mu    0.265
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.939
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis PRO</i>; Agilent, 2010)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.25
_refine_diff_density_max         1.396
_refine_diff_density_min         -0.418
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0264P)^2^+1.4298P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0941
_refine_ls_wR_factor_ref         0.0957
_reflns_number_gt                4918
_reflns_number_total             5263
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2483.cif
_cod_data_source_block           I
_cod_original_cell_volume        993.89(4)
_cod_database_code               2237981
_cod_database_fobs_code          2237981