(Methyldiphenylphosphoranylidene)ammonium chloride
Valerio-Cárdenas, Cintya; Ortiz-Frade, Luis; Grévy M., Jean-Michel; Acta Crystallographica Section E 65 (2009) o1494–; doi:10.1107/S1600536809020698

data_2222378
_publ_section_title
;
 (Methyldiphenylphosphoranylidene)ammonium chloride
;
_journal_coeditor_code           IS2426
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1494
_journal_paper_doi               10.1107/S1600536809020698
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C13 H15 N P +, Cl -'
_chemical_formula_moiety         'C13 H15 N P +, Cl -'
_chemical_formula_sum            'C13 H15 Cl N P'
_chemical_formula_weight         251.68
_chemical_name_systematic
;
(Methyldiphenylphosphoranylidene)ammonium chloride
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 107.773(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4760(14)
_cell_length_b                   11.8411(18)
_cell_length_c                   11.8382(18)
_cell_measurement_reflns_used    7223
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.42
_cell_volume                     1264.9(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'Brucker 6000 CCD area-detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7223
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.42
_exptl_absorpt_coefficient_mu    0.4
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.54
_exptl_crystal_size_mid          0.37
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.479
_refine_diff_density_min         -0.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     152
_refine_ls_number_reflns         2226
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0364
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0386P)^2^+0.8702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0867
_refine_ls_wR_factor_ref         0.0887
_reflns_number_gt                2089
_reflns_number_total             2226
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is2426.cif
_cod_data_source_block           I
_cod_database_code               2222378
_cod_database_fobs_code          2222378