Tetraphenylphosphonium iodide–1,3,5-trifluoro-2,4,6-triiodobenzene–methanol (3/4/1)
Cavallo, Gabriella; Metrangolo, Pierangelo; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; Acta Crystallographica Section E 69 (2013) o865–o866; doi:10.1107/S1600536813012397

data_2237892
_publ_section_title
;
 Tetraphenylphosphonium
 iodide--1,3,5-trifluoro-2,4,6-triiodobenzene--methanol (3/4/1)
;
_journal_coeditor_code           IM2426
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o865
_journal_page_last               o866
_journal_paper_doi               10.1107/S1600536813012397
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '3C24 H20 P +, 3I -, 4C6 F3 I3, C H4 O'
_chemical_formula_moiety         '3(C24 H20 P +), 3(I -), 4(C6 F3 I3), C H4 O'
_chemical_formula_sum            'C97 H64 F12 I15 O P3'
_chemical_formula_weight         3469.89
_chemical_name_systematic
;
Tetraphenylphosphonium iodide--1,3,5-trifluoro-2,4,6-triiodobenzene--methanol
(3/4/1)
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 92.49(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.233(3)
_cell_length_b                   22.001(4)
_cell_length_c                   28.260(5)
_cell_measurement_reflns_used    23933
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      28.227
_cell_measurement_theta_min      2.297
_cell_volume                     10704(3)
_computing_cell_refinement       'SAINT (Bruker, 1998)'
_computing_data_collection       'APEX2 (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL2012 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2002 (Burla <i>et al.</i>, 2003)'
_diffrn_ambient_temperature      90(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            105822
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.505
_diffrn_reflns_theta_min         1.502
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    4.446
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.613811
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.153
_exptl_crystal_description       'irregular prism'
_exptl_crystal_F_000             6408
_exptl_crystal_size_max          0.340
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.120
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_refine_diff_density_min         -0.885
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         28547
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0397P)^2^+2.7944P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0787
_refine_ls_wR_factor_ref         0.0807
_reflns_number_gt                26385
_reflns_number_total             28547
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2426.cif
_cod_data_source_block           I
_cod_database_code               2237892
_cod_database_fobs_code          2237892
_shelx_estimated_absorpt_t_min   0.313
_shelx_estimated_absorpt_t_max   0.617
_shelx_hkl_checksum              10210
_shelx_res_checksum              15068
_shelxl_version_number           .000002012