Free volume in ionic liquids: a connection of experimentally accessible observables from PALS and PVT experiments with the molecular structure from XRD data.
Beichel, Witali; Yu, Yang; Dlubek, Günter; Krause-Rehberg, Reinhard; Pionteck, Jürgen; Pfefferkorn, Dirk; Bulut, Safak; Bejan, Dana; Friedrich, Christian; Krossing, Ingo; Physical chemistry chemical physics : PCCP 15 (2013) 8821–8830; doi:10.1039/c3cp43306d

data_7211270
_publ_section_title
;
 Free volume in ionic liquids: a connection of experimentally accessible
 observables from PALS and PVT experiments with the molecular structure
 from XRD data.
;
_journal_issue                   22
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              8821
_journal_page_last               8830
_journal_paper_doi               10.1039/c3cp43306d
_journal_volume                  15
_journal_year                    2013
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C12 H4 B F24 O4, C8 H15 N2'
_chemical_formula_sum            'C20 H19 B F24 N2 O4'
_chemical_formula_weight         818.18
_chemical_melting_point          353
_chemical_name_common
'1-butyl-3-methylimidazolium tetrakis(hexafluoroisopropoxy)borate'
_chemical_name_systematic        '[C4MIM][B(hfip)4]'
_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_date             2011-03-23
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.1219(16)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.9539(2)
_cell_length_b                   37.2276(6)
_cell_length_c                   9.1021(2)
_cell_measurement_reflns_used    17321
_cell_measurement_temperature    115(2)
_cell_measurement_theta_max      27.6
_cell_measurement_theta_min      2.2
_cell_volume                     3034.02(11)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_collection
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      115(2)
_diffrn_detector                 'Image Plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'Rigaku IP'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
scan:
Number of images: 37
Slice: 24.0000 - 172.0000
Image width: 4.0000
Exp time: 120.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 0.0000
XTD: 127.4000
2theta: 0.0039
scan:
Number of images: 39
Slice: 20.0000 - 176.0000
Image width: 4.0000
Exp time: 120.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 0.0000
Phi: 90.0000
XTD: 127.4000
2theta: 0.0039
scan:
Number of images: 32
Slice: 40.0000 - 168.0000
Image width: 4.0000
Exp time: 120.0000
Rotation axis: Omega
Omega: 0.0000
Chi: 45.0000
Phi: 180.0000
XTD: 127.4000
2theta: 0.0039
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER IP'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support Fiber
_diffrn_orient_matrix_type       d*Trek
_diffrn_orient_matrix_UB_11      -0.000245
_diffrn_orient_matrix_UB_12      0.076925
_diffrn_orient_matrix_UB_13      0.080967
_diffrn_orient_matrix_UB_21      0.024838
_diffrn_orient_matrix_UB_22      -0.007378
_diffrn_orient_matrix_UB_23      0.007085
_diffrn_orient_matrix_UB_31      0.041834
_diffrn_orient_matrix_UB_32      0.073873
_diffrn_orient_matrix_UB_33      -0.069735
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_xray_symbol    K-L~3~
_diffrn_reflns_av_R_equivalents  0.0686
_diffrn_reflns_av_unetI/netI     0.0670
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            36211
_diffrn_reflns_theta_full        23.25
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         2.19
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_target            Mo
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical Absorption Correction March 2001 T Higashi'
_exptl_crystal_colour            Colorless
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.090
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.142
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     923
_refine_ls_number_reflns         4396
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0468
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0527P)^2^+1.2958P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1146
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                4022
_reflns_number_total             4396
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp43306d.txt
_cod_data_source_block           shelx_structure
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7211270