Plastic Phase Transitions inN-Ethyl-N-methylpyrrolidinium Bis(trifluoromethanesulfonyl)imide
Henderson, Wesley A.; Young, Jr., Victor G.; Passerini, Stefano; Trulove, Paul C.; De Long, Hugh C.; Chemistry of Materials 18 (2006) 934–938; doi:10.1021/cm051936f

data_4001480
_publ_section_title
;
 Plastic Phase Transitions inN-Ethyl-N-methylpyrrolidinium
 Bis(trifluoromethanesulfonyl)imide
;
_journal_issue                   4
_journal_name_full               'Chemistry of Materials'
_journal_page_first              934
_journal_page_last               938
_journal_paper_doi               10.1021/cm051936f
_journal_volume                  18
_journal_year                    2006
_chemical_formula_moiety         'C7 H16 N, C2 F6 N O4 S2'
_chemical_formula_sum            'C9 H16 F6 N2 O4 S2'
_chemical_formula_weight         394.36
_chemical_name_common            04086bb
_chemical_name_systematic
;
N-ethyl-N-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide
[Phase III]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                88.487(3)
_cell_angle_beta                 73.119(3)
_cell_angle_gamma                68.294(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5425(14)
_cell_length_b                   9.6978(16)
_cell_length_c                   11.2219(18)
_cell_measurement_reflns_used    2885
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      22.8
_cell_measurement_theta_min      3.65
_cell_volume                     823.1(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0252
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            15256
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.402
_exptl_absorpt_correction_T_max  0.9763
_exptl_absorpt_correction_T_min  0.8556
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.523
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     348
_refine_ls_number_reflns         2901
_refine_ls_number_restraints     412
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0864
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1912P)^2^+0.0979P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2658
_refine_ls_wR_factor_ref         0.2931
_reflns_number_gt                1832
_reflns_number_total             2901
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm051936fsi20050930_024207.cif
_cod_data_source_block           04086bb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               4001480