A dicationic iminophosphane.
Loh, Ying Kai; Gurnani, Chitra; Ganguly, Rakesh; Vidović, Dragoslav; Inorganic chemistry 54 (2015) 3087–3089; doi:10.1021/acs.inorgchem.5b00003

data_4346015
_publ_section_title
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 A dicationic iminophosphane.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3087
_journal_page_last               3089
_journal_paper_doi               10.1021/acs.inorgchem.5b00003
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C54 H54 Cl2.5 F2 N3 O P3.5'
_chemical_formula_weight         996.02
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                108.180(3)
_cell_angle_beta                 91.595(3)
_cell_angle_gamma                96.568(3)
_cell_formula_units_Z            2
_cell_length_a                   10.3874(9)
_cell_length_b                   13.6874(14)
_cell_length_c                   18.2792(16)
_cell_measurement_reflns_used    1845
_cell_measurement_temperature    103.(2)
_cell_measurement_theta_max      23.3305
_cell_measurement_theta_min      2.8013
_cell_volume                     2447.4(4)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2014)'
_computing_publication_material  'APEX2 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_diffrn_ambient_temperature      103.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0927
_diffrn_reflns_av_unetI/netI     0.1609
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            28216
_diffrn_reflns_point_group_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.302
_diffrn_reflns_theta_min         1.579
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.325
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1040
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.159
_refine_diff_density_min         -1.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         12514
_refine_ls_number_restraints     382
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1635
_refine_ls_R_factor_gt           0.0822
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1445P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2124
_refine_ls_wR_factor_ref         0.2732
_reflns_number_gt                6696
_reflns_number_total             12514
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b00003_si_002.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C54 H54 Cl2.50 F2 N3 O P3.50'
_cod_database_code               4346015
_shelx_res_checksum              23177
_shelx_hkl_checksum              61161