Tetramethylammonium trifluoromethanesulfonate
Bourque, Jeremy L.; Baines, Kim M.; IUCrData 1 (2016) x160370–; doi:10.1107/S2414314616003709

data_1542877
_publ_section_title
;
 Tetramethylammonium trifluoromethanesulfonate
;
_journal_coeditor_code           ZQ4003
_journal_issue                   3
_journal_name_full               IUCrData
_journal_page_first              x160370
_journal_paper_doi               10.1107/S2414314616003709
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C4 H12 N +, C F3 O3 S -'
_chemical_formula_moiety         'C4 H12 N +, C F3 O3 S -'
_chemical_formula_sum            'C5 H12 F3 N O3 S'
_chemical_formula_weight         223.22
_chemical_name_systematic
;
Tetramethylammonium trifluoromethanesulfonate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 101.807(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.216(3)
_cell_length_b                   8.507(2)
_cell_length_c                   11.445(4)
_cell_measurement_reflns_used    7184
_cell_measurement_temperature    110
_cell_measurement_theta_max      35.79
_cell_measurement_theta_min      3.14
_cell_volume                     973.6(5)
_computing_cell_refinement
;
CELL_NOW (Bruker, 2008)
;
_computing_data_collection
;
APEX2 (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
XP in SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
<i>cif2tables.py</i> (Boyle, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      110
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Kappa-axis APEXII'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4962
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.386
_diffrn_reflns_theta_min         2.437
_exptl_absorpt_coefficient_mu    0.357
_exptl_absorpt_correction_T_max  0.438
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>TWINABS</i>; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       plate
_exptl_crystal_F_000             464
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.424
_refine_diff_density_min         -0.539
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         4962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0519P)^2^+0.1452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1057
_reflns_number_gt                3766
_reflns_number_total             4962
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zq4003sup1.cif
_cod_data_source_block           I
_cod_database_code               1542877
_shelx_estimated_absorpt_t_min   0.927
_shelx_estimated_absorpt_t_max   0.977
_shelx_hkl_checksum              28132
_shelx_res_checksum              34287
_cod_database_fobs_code 1542877