Imidazolium-based ionic liquids with large weakly coordinating anions
Levason, William; Pugh, David; Reid, Gillian; New J. Chem. 41 (2017) 1677–; doi:10.1039/C6NJ03674K

data_7055939
_publ_section_title
;
 Imidazolium-based ionic liquids with large weakly coordinating anions
;
_journal_issue                   4
_journal_name_full               'New J. Chem.'
_journal_page_first              1677
_journal_paper_doi               10.1039/C6NJ03674K
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C32 H12 B F24, C9 H20 N'
_chemical_formula_sum            'C41 H32 B F24 N'
_chemical_formula_weight         1005.48
_space_group_crystal_system      triclinic
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_space_group_name_Hall           '-P 1'
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
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_audit_update_record
;
2016-11-01 deposited with the CCDC.
2017-01-16 downloaded from the CCDC.
;
_cell_angle_alpha                110.823(8)
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_cell_angle_gamma                110.957(8)
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_cell_length_b                   17.5859(10)
_cell_length_c                   18.2282(13)
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_cell_measurement_temperature    100(2)
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_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
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;
CrystalClear-SM Expert 2.0 r7 (Rigaku, 2011)
;
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1997)'
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'PLATON (Spek, 2003), WinGX (Farrugia, 1999) and enCIFer (Allen et al., 2004).'
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_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 28.5714
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_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'four-circle \k diffractometer'
_diffrn_measurement_device_type  'Rigaku AFC12 (Left)'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_collimation    'Confocal mirrors, HF Varimax '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0629
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_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_reflns_theta_full        27.500
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_diffrn_source                   'Rotating Anode'
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_exptl_absorpt_coefficient_mu    0.167
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_exptl_absorpt_correction_T_min  0.9851
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Jacobson, R. (1998). REQAB. Private communication to the
Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.589
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_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.060
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_refine_diff_density_max         0.931
_refine_diff_density_min         -0.718
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         19234
_refine_ls_number_restraints     427
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_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0662P)^2^+3.9381P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1619
_refine_ls_wR_factor_ref         0.1947
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10002
_reflns_number_total             19234
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj03674k2.cif
_cod_data_source_block           pyrr_barf
_cod_depositor_comments
'Adding full bibliography for 7055936--7055943.cif.'
_cod_original_cell_volume        4203.9(6)
_cod_database_code               7055939
_shelx_estimated_absorpt_t_min   0.985
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_shelxl_version_number           2013-4
_shelx_res_checksum              5043