2-[(2,4,4,6,6-Pentachloro-1,3,5,2λ^5^,4λ^5^,6λ^5^-triazatriphosphinin-2-yl)azanidyl]pyridinium
Ahmed, Safaa A.; Haque, Rosenani A.; Zetty, Zulikha H.; Fun, Hoong-Kun; Loh, Wan-Sin; Acta Crystallographica Section E 68 (2012) o306–; doi:10.1107/S160053681200013X

data_2233478
_publ_section_title
;
 2-[(2,4,4,6,6-Pentachloro-1,3,5,2\l^5^,4\l^5^,6\l^5^-triazatriphosphinin-2-yl)azanidyl]pyridinium
;
_journal_coeditor_code           HB6587
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o306
_journal_paper_doi               10.1107/S160053681200013X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'C5 H5 Cl5 N5 P3'
_chemical_formula_moiety         'C5 H5 Cl5 N5 P3'
_chemical_formula_sum            'C5 H5 Cl5 N5 P3'
_chemical_formula_weight         405.30
_chemical_name_systematic
;
2-[(2,4,4,6,6-Pentachloro-1,3,5,2\l^5^,4\l^5^,6\l^5^-triazatriphosphinin-
2-yl)azanidyl]pyridinium
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.3550(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.86770(10)
_cell_length_b                   14.7225(2)
_cell_length_c                   12.3564(2)
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      32.63
_cell_measurement_theta_min      2.37
_cell_volume                     1406.05(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)
;
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.00(10)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0168
_diffrn_reflns_av_sigmaI/netI    0.0155
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19432
_diffrn_reflns_theta_full        32.64
_diffrn_reflns_theta_max         32.64
_diffrn_reflns_theta_min         2.34
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.359
_exptl_absorpt_correction_T_max  0.6396
_exptl_absorpt_correction_T_min  0.4990
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.915
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.542
_refine_diff_density_min         -0.386
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     163
_refine_ls_number_reflns         5116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.0256
_refine_ls_R_factor_gt           0.0234
_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^)+(0.0211P)^2^+1.0751P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0587
_refine_ls_wR_factor_ref         0.0605
_reflns_number_gt                4806
_reflns_number_total             5116
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb6587.cif
_cod_data_source_block           I
_cod_original_cell_volume        1406.05(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2233478
_cod_database_fobs_code          2233478