Crystal structure of (3-carboxypropyl)triphenylphosphonium hexafluoridophosphate
Hillesheim, Patrick C.; Scipione, Kent A.; Stokes, Sean L.; Acta Crystallographica Section E 70 (2014) o1197–o1198; doi:10.1107/S160053681402323X

data_2240106
_publ_section_title
;
 Crystal structure of (3-carboxypropyl)triphenylphosphonium
 hexafluoridophosphate
;
_journal_coeditor_code           HB7304
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1197
_journal_page_last               o1198
_journal_paper_doi               10.1107/S160053681402323X
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C22 H22 O2 P +, P F6 -'
_chemical_formula_moiety         'C22 H22 O2 P +, F6 P -'
_chemical_formula_sum            'C22 H22 F6 O2 P2'
_chemical_formula_weight         494.33
_chemical_name_systematic
;
(3-Carboxypropyl)triphenylphosphonium hexafluoridophosphate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_cell_angle_alpha                72.4600(10)
_cell_angle_beta                 82.3070(10)
_cell_angle_gamma                65.4950(10)
_cell_formula_units_Z            2
_cell_length_a                   9.33070(10)
_cell_length_b                   10.6773(2)
_cell_length_c                   12.8129(2)
_cell_measurement_reflns_used    9960
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.805
_cell_measurement_theta_min      2.355
_cell_volume                     1107.46(3)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
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SAINT (Bruker, 2013)
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_computing_molecular_graphics
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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_computing_publication_material
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OLEX2 (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.03
_diffrn_detector_area_resol_mean 7.9
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
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_diffrn_reflns_theta_full        27.500
_diffrn_reflns_theta_max         27.890
_diffrn_reflns_theta_min         1.667
_exptl_absorpt_coefficient_mu    0.264
_exptl_absorpt_correction_T_max  0.9474
_exptl_absorpt_correction_T_min  0.8653
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2014)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.482
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.157
_exptl_crystal_size_min          0.072
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_refine_diff_density_min         -0.356
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_refine_ls_number_reflns         5269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0364P)^2^+0.4848P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0814
_refine_ls_wR_factor_ref         0.0865
_reflns_number_gt                4426
_reflns_number_total             5269
_reflns_threshold_expression     I>2\s(I)
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_cod_database_code               2240106
_cod_database_fobs_code          2240106
_shelx_estimated_absorpt_t_min   0.928
_shelx_estimated_absorpt_t_max   0.981
_shelxl_version_number           2014-3