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_4001479
_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, S2 O4 N C2 F6'
_chemical_formula_sum            'C9 H16 F6 N2 O4 S2'
_chemical_formula_weight         394.36
_chemical_name_common            04088bbb
_chemical_name_systematic
;
N-ethyl-N-methylpyrrolidinium bis(trifluoromethanesulfonyl)imide
[Phase IV]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.546(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.099(3)
_cell_length_b                   14.454(3)
_cell_length_c                   16.987(4)
_cell_measurement_reflns_used    2568
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      2.33
_cell_volume                     3188.3(12)
_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      153(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0470
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13643
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         1.85
_exptl_absorpt_coefficient_mu    0.415
_exptl_absorpt_correction_T_max  0.9755
_exptl_absorpt_correction_T_min  0.8514
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.899
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.122
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     420
_refine_ls_number_reflns         5657
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0587
_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^)+(0.0766P)^2^+6.2385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1613
_reflns_number_gt                4646
_reflns_number_total             5657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm051936fsi20050930_024207.cif
_cod_data_source_block           04088bbb
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        3188.5(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4001479