The 1:1 co-crystal of triphenyl(2,3,5,6-tetrafluorobenzyl)phosphonium bromide and 1,1,2,2-tetrafluoro-1,2-diiodoethane
Cavallo, Gabriella; Metrangolo, Pierangelo; Meyer, Franck; Pilati, Tullio; Resnati, Giuseppe; Terraneo, Giancarlo; Acta Crystallographica Section E 70 (2014) o9–o10; doi:10.1107/S1600536813032522

data_2239181
_publ_section_title
;
 The 1:1 co-crystal of triphenyl(2,3,5,6-tetrafluorobenzyl)phosphonium
 bromide and 1,1,2,2-tetrafluoro-1,2-diiodoethane
;
_journal_coeditor_code           QK2057
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o9
_journal_page_last               o10
_journal_paper_doi               10.1107/S1600536813032522
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C25 H18 F4 P +, Br -, C2 F4 I2'
_chemical_formula_moiety         'C25 H18 F4 P +, Br -, C2 F4 I2'
_chemical_formula_sum            'C27 H18 Br F8 I2 P'
_chemical_formula_weight         859.09
_chemical_name_systematic
'Triphenyl(2,3,5,6-tetrafluorobenzyl)phosphonium bromide--1,1,2,2-tetrafluoro-1,2-diiodoethane (1/1)'
_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           SHELXL-2012
_cell_angle_alpha                78.07(2)
_cell_angle_beta                 79.08(2)
_cell_angle_gamma                76.76(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6451(10)
_cell_length_b                   10.9491(12)
_cell_length_c                   13.8425(15)
_cell_measurement_reflns_used    11010
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      34.331
_cell_measurement_theta_min      2.251
_cell_volume                     1376.7(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_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 0.911
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21807
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         34.818
_diffrn_reflns_theta_min         1.939
_exptl_absorpt_coefficient_mu    3.865
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.072
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.334
_refine_diff_density_min         -0.821
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         10912
_refine_ls_number_restraints     153
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0298
_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^)+(0.0439P)^2^+0.1396P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0750
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                9550
_reflns_number_total             10912
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            qk2057sup1.cif
_cod_data_source_block           I
_cod_database_code               2239181
_cod_database_fobs_code          2239181