Tetrakis(benzylamino)phosphonium chloride
Gholivand, Khodayar; Mostaanzadeh, Hossein; Farshadian, Sedigheh; Acta Crystallographica Section E 67 (2011) o311–; doi:10.1107/S1600536810054401

data_2229170
_publ_section_title
;
 Tetrakis(benzylamino)phosphonium chloride
;
_journal_coeditor_code           NK2077
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o311
_journal_paper_doi               10.1107/S1600536810054401
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C28 H32 N4 P +, Cl -'
_chemical_formula_moiety         'C28 H32 N4 P +, Cl -'
_chemical_formula_sum            'C28 H32 Cl N4 P'
_chemical_formula_weight         491.00
_chemical_name_systematic
;
Tetrakis(benzylamino)phosphonium chloride
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.359(3)
_cell_length_b                   14.258(4)
_cell_length_c                   7.923(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1283.2(7)
_computing_cell_refinement       '<i>P3/PC</i> (Siemens, 1989)'
_computing_data_collection       '<i>P3/PC</i> (Siemens, 1989)'
_computing_data_reduction        '<i>P3/PC</i> (Siemens, 1989)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and <i>Mercury</i> (Macrae <i>et al.</i>, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rebuilt Syntex P2~1~/Siemens P3 four-circle'
_diffrn_measurement_method       \q/2\q
_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  0.0244
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6760
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         2.29
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.235
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.346
_refine_diff_density_min         -0.327
_refine_ls_abs_structure_details 'Flack (1983), 1321 Friedel pairs'
_refine_ls_abs_structure_Flack   0.08(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0360
_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^)+(0.0604P)^2^+0.1221P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0895
_refine_ls_wR_factor_ref         0.0935
_reflns_number_gt                2677
_reflns_number_total             3122
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nk2077.cif
_cod_data_source_block           I
_cod_original_cell_volume        1283.1(6)
_cod_database_code               2229170
_cod_database_fobs_code          2229170