(4-Carboxybenzyl)triphenylphosphonium hexafluoridophosphate tetrahydrofuran monosolvate
Traver, Joseph R.; Guillet, Gary L.; Hillesheim, Patrick C.; IUCrData 4 (2019) x191478–; doi:10.1107/S2414314619014780

data_1552756
_publ_section_title
;
 (4-Carboxybenzyl)triphenylphosphonium hexafluoridophosphate
 tetrahydrofuran monosolvate
;
_journal_coeditor_code           BV4025
_journal_issue                   11
_journal_name_full               IUCrData
_journal_page_first              x191478
_journal_paper_doi               10.1107/S2414314619014780
_journal_volume                  4
_journal_year                    2019
_chemical_formula_iupac          'C26 H22 O2 P +, P F6 -, C4 H7 O1'
_chemical_formula_moiety         'C26 H22 O2 P +, F6 P -, C4 H7 O1'
_chemical_formula_sum            'C30 H29 F6 O3 P2'
_chemical_formula_weight         613.47
_chemical_name_systematic
;
(4-Carboxybenzyl)triphenylphosphonium hexafluoridophosphate tetrahydrofuran
monosolvate
;
_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   mixed
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                85.454(3)
_cell_angle_beta                 71.125(4)
_cell_angle_gamma                74.999(4)
_cell_formula_units_Z            2
_cell_length_a                   10.3724(4)
_cell_length_b                   11.1647(5)
_cell_length_c                   14.1562(5)
_cell_measurement_reflns_used    5598
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      23.2090
_cell_measurement_theta_min      2.4200
_cell_volume                     1498.32(11)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
ShelXL (Sheldrick, 2015a)
;
_computing_structure_solution
;
ShelXT (Sheldrick, 2015b)
;
_diffrn_ambient_temperature      170(2)
_diffrn_detector                 'Rigaku XtaLAB area detector'
_diffrn_detector_area_resol_mean 13.6612
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device_type  'Rigaku XtaLAB Mini'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            36497
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.122
_diffrn_reflns_theta_min         1.888
_diffrn_source                   'Sealed Tube'
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>REQAB</i>; Rigaku, 1998)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             634
_exptl_crystal_size_max          0.460
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.350
_refine_diff_density_min         -0.335
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     376
_refine_ls_number_reflns         10830
_refine_ls_number_restraints     355
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.0644
_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^)+(0.0843P)^2^+0.3868P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.2119
_reflns_number_gt                5318
_reflns_number_total             10830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4025sup1.cif
_cod_data_source_block           I
_cod_database_code               1552756
_shelx_hkl_checksum              46693
_shelx_res_checksum              77120
_cod_database_fobs_code 1552756