Bis(trichlorophosphine)iminium Hexachlorophosphate
Belaj, Ferdinand; Acta Crystallographica Section C 54 (1998) 1735–1737; doi:10.1107/S0108270198009706

data_2007957
_publ_contact_author
; Dr Ferdinand Belaj
  Institut f\"ur Anorganische Chemie,
  Karl-Franzens-Universit\"at Graz,
  Schubertstr. 1,
  A-8010 Graz,
  Austria
;
_publ_section_title
;
 Bis(trichlorophosphine)iminium Hexachlorophosphate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1735
_journal_page_last               1737
_journal_paper_doi               10.1107/S0108270198009706
_journal_volume                  54
_journal_year                    1998
_chemical_formula_iupac          '(NP2 Cl6 )PCl6 '
_chemical_formula_moiety         'Cl6 N P2 1+, Cl6 P 1-'
_chemical_formula_structural     '((Cl3 P)2 N) (P Cl6)'
_chemical_formula_sum            'Cl12 N P3'
_chemical_formula_weight         532.36
_chemical_name_common
' Bis(trichlorophosphine)iminium Hexachlorophosphate'
_chemical_name_systematic
Trichloro[(trichlorophosphoranylidene)iminio]phosphorus(V)hexachlorophosphate
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'manual edited SHELXL-97 .cif file'
_cell_angle_alpha                90.00
_cell_angle_beta                 118.710(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   11.483(2)
_cell_length_b                   20.709(4)
_cell_length_c                   15.652(3)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    95(2)
_cell_measurement_theta_max      19.65
_cell_measurement_theta_min      15.05
_cell_volume                     3264.5(11)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      95(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Stoe 4-circle'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0388
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            8889
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.25
_diffrn_standards_decay_%        1.96
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.300
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'Pale yellow'
_exptl_crystal_density_diffrn    2.166
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             2048
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.531
_refine_ls_extinction_coef       0.00084(10)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         7490
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0392
_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^)+(0.0391P)^2^+2.3302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0919
_reflns_number_gt                6243
_reflns_number_total             7490
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            jz1304.cif
_cod_data_source_block           np3cl12
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2007957