Evidence for anion-binding of all-cis hexafluorocyclohexane in solution and solid state.
Shyshov, Oleksandr; Siewerth, Kevin Andre; von Delius, Max; Chemical communications (Cambridge, England) 54 (2018) 4353–4355; doi:10.1039/c8cc01797b

data_1549219
_publ_section_title
;
 Evidence for anion-binding of all-cis hexafluorocyclohexane in solution
 and solid state.
;
_journal_issue                   34
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4353
_journal_page_last               4355
_journal_paper_doi               10.1039/c8cc01797b
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C30 H28 Cl F6 O P'
_chemical_formula_weight         584.94
_chemical_name_systematic
'all-cis 1,2,3,4,5,6-hexafluorocyclohexane tetraphenylphosphonium chloride adduct'
_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   mixed
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2018-02-28 deposited with the CCDC.
2018-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                70.019(5)
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_cell_angle_gamma                89.808(4)
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_cell_length_b                   13.5280(7)
_cell_length_c                   14.6245(8)
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_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.8580
_cell_measurement_theta_min      2.8510
_cell_volume                     1323.96(12)
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3385
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.859
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.859
_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14548
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.859
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.520
_diffrn_reflns_theta_min         2.852
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.271
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66840
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       block
_exptl_crystal_F_000             604
_exptl_crystal_recrystallization_method
'Solvent layering/ Acetone+chloroform/n-hexane'
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_exptl_crystal_size_mid          0.170
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_refine_ls_extinction_method     none
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_refine_ls_R_factor_all          0.0634
_refine_ls_R_factor_gt           0.0493
_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^)+(0.0638P)^2^+0.2834P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1341
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5056
_reflns_number_total             6333
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc01797b2.cif
_cod_data_source_block           shy17098
_cod_depositor_comments          'Adding full bibliography for 1549219.cif.'
_cod_database_code               1549219
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.943
_shelx_estimated_absorpt_t_max   0.973
_shelx_res_checksum              84315