Bis(triphenylphosphine)iminium hexafluorophosphate dichloromethane solvate (1/1)
Blake, Alexander J.; Freeman, Gideon; Johnson, Brian F.G.; McDougall, Gordon S.; Acta Crystallographica Section C 50 (1994) 1301–1303; doi:10.1107/S010827019400140X

data_2009959
_publ_section_title
;
 Bis(triphenylphosphine)iminium hexafluorophosphate dichloromethane
 solvate (1/1)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1301
_journal_page_last               1303
_journal_paper_doi               10.1107/S010827019400140X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C36 H30 N1 P2 1+ ,  P1 F6 1- , C1 H2 Cl2'
_chemical_formula_structural     'C36 H30 N1 P2 1+  P1 F6 1-  C1 H2 Cl2'
_chemical_formula_sum            'C37 H32 Cl2 F6 N P3'
_chemical_formula_weight         768.45
_chemical_name_systematic
;
 Bis(triphenylphosphine)iminium hexafluorophosphate dichloromethane
 solvate (1:1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                68.14(2)
_cell_angle_beta                 66.968(13)
_cell_angle_gamma                71.043(14)
_cell_formula_units_Z            2
_cell_length_a                   12.044(5)
_cell_length_b                   12.270(5)
_cell_length_c                   14.282(6)
_cell_measurement_reflns_used    12
_cell_measurement_temperature    293.0(10)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      11
_cell_volume                     1762.6(13)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1988a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1988b)'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1992)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293.0(10)
_diffrn_measurement_device       'Stoe Stadi-4 four-circle diffractometer'
_diffrn_measurement_method       '\w/2\q scans with \w width 0.9+0.35tan\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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0839
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4551
_diffrn_reflns_theta_max         22.51
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.381
_exptl_absorpt_correction_T_max  0.255
_exptl_absorpt_correction_T_min  0.185
_exptl_absorpt_correction_type   'semi-empirical (\y scans)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_description       Column
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.744
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.031
_refine_ls_goodness_of_fit_obs   1.165
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     377
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_restrained_S_obs      1.165
_refine_ls_R_factor_all          0.1446
_refine_ls_R_factor_obs          0.0644
_refine_ls_shift/esd_max         0.036
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;calc w = 1/[\s^2^(F~o~^2^)+(0.1054P)^2^+2.3325P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.2141
_refine_ls_wR_factor_obs         0.1682
_reflns_number_observed          2518
_reflns_number_total             4551
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            ha1099.cif
_cod_data_source_block           rucopy
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_formula_sum        'C37 H32 Cl2 F6 N1 P3'
_cod_database_code               2009959