In situ crystallization of ionic liquids with melting points below ?25 ?C
Choudhury, Angshuman R.; Winterton, Neil; Steiner, Alexander; Cooper, Andrew I.; Johnson, Kathleen A.; CrystEngComm 8 (2006) 742–; doi:10.1039/b609598d

data_7203566
_publ_section_title
;
 In situ crystallization of ionic liquids with melting points below ?25
 ?C
;
_journal_issue                   10
_journal_name_full               CrystEngComm
_journal_page_first              742
_journal_paper_doi               10.1039/b609598d
_journal_volume                  8
_journal_year                    2006
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C6 H11 N2, C2 F6 N O4 S2'
_chemical_formula_sum            'C8 H11 F6 N3 O4 S2'
_chemical_formula_weight         391.34
_chemical_melting_point          247.3
_chemical_name_common
;1-ethyl-3-methylimidazolium
bis(trifluoromethanesulfonlyl)imide
;
_chemical_name_systematic
;
1-ethyl-3-methylimidazolium bis(trifluoromethanesulfonlyl)imide
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      29
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Aug 04 13:39:26 2006'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record             ' ?'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.499(9)
_cell_length_b                   8.626(8)
_cell_length_c                   19.255(9)
_cell_measurement_reflns_used    755
_cell_measurement_temperature    230
_cell_measurement_theta_max      18.14
_cell_measurement_theta_min      2.61
_cell_volume                     3073(4)
_computing_cell_refinement       'Bruker SMART V5.628, (Bruker, 2004)'
_computing_data_collection       'Bruker SMART V5.628, (Bruker, 2004)'
_computing_data_reduction        'Bruker SAINT V6.45a, (Bruker, 2004)'
_computing_molecular_graphics
;
Ortep-32 for Windows (Farrugia, 1997), POV-Ray^TM^ for Windows
Version 3.6 (The POV-Ray Team, 2004) and CAMERON (Watkin et. al., 1993)
;
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      230.0(2)
_diffrn_measured_fraction_theta_full 0.768
_diffrn_measured_fraction_theta_max 0.768
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1722
_diffrn_reflns_av_sigmaI/netI    0.1271
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25029
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         2.12
_exptl_absorpt_coefficient_mu    0.432
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.692
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             1584
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.105
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.5(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         2947
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.1465
_refine_ls_R_factor_gt           0.0823
_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^)+(0.1293P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1936
_refine_ls_wR_factor_ref         0.2225
_reflns_number_gt                1439
_reflns_number_total             2947
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b609598d.txt
_cod_data_source_block           '[emim]NTf2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'None' changed to
'none' 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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               7203566