[(Dimethylamino)methyl]dimethylazanium bis(trifluoromethanesulfonyl)amide
Hummel, Michael; Laus, Gerhard; Kahlenberg, Volker; Schottenberger, Herwig; IUCrData 1 (2016) x161658–; doi:10.1107/S2414314616016588

data_1544339
_publ_section_title
;
 [(Dimethylamino)methyl]dimethylazanium bis(trifluoromethanesulfonyl)amide
;
_journal_issue                   10
_journal_name_full               IUCrData
_journal_page_first              x161658
_journal_paper_doi               10.1107/S2414314616016588
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C5 H15 N2 +, C2 F6 N O4 S2 -'
_chemical_formula_moiety         'C5 H15 N2 +, C2 F6 N O4 S2 -'
_chemical_formula_sum            'C7 H15 F6 N3 O4 S2'
_chemical_formula_weight         383.36
_chemical_name_systematic
;
[(Dimethylamino)methyl]dimethylazanium
bis(trifluoromethanesulfonyl)amide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90.173(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.5071(3)
_cell_length_b                   20.9755(8)
_cell_length_c                   8.9099(4)
_cell_measurement_reflns_used    6860
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.3124
_cell_measurement_theta_min      2.9942
_cell_volume                     1589.88(11)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SIR2002 (Burla <i>et al.</i>,  2003)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3822
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Gemini-R Ultra'
_diffrn_measurement_method       '\w (1\% width)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            9624
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         3
_exptl_absorpt_coefficient_mu    0.416
_exptl_absorpt_correction_T_max  0.9215
_exptl_absorpt_correction_T_min  0.9068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis RED; Oxford Diffraction, 2008)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     207
_refine_ls_number_reflns         2874
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0318
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0373P)^2^+0.4067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0669
_refine_ls_wR_factor_ref         0.0681
_reflns_number_gt                2739
_reflns_number_total             2874
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            su4084sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1544339
_cod_database_fobs_code          1544339