Sodium trifluoromethanesulfonate acetonitrile solvate
A. Meffre; M. Barboiu; A. van der Lee; Acta Crystallographica Section E 63 (2007) m255–m257; doi:10.1107/S1600536806053918

data_2211796
_publ_section_title
;
 Sodium trifluoromethanesulfonate acetonitrile solvate
;
_journal_coeditor_code           DN2106
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m255
_journal_page_last               m257
_journal_paper_doi               10.1107/S1600536806053918
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Na +, C F3 S O3 -, C2 H3 N'
_chemical_formula_moiety         'Na +, C F3 O3 S1 -, C2 H3 N'
_chemical_formula_sum            'C3 H3 F3 N Na O3 S'
_chemical_formula_weight         213.12
_chemical_name_systematic
;
Sodium trifluoromethanesulfonate acetonitrile solvate
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           CRYSTALS_ver_12.84
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.0447(7)
_cell_length_b                   7.6833(2)
_cell_length_c                   4.91966(17)
_cell_measurement_reflns_used    11167
_cell_measurement_temperature    173
_cell_measurement_theta_max      28.7029
_cell_measurement_theta_min      4.0149
_cell_volume                     757.67(4)
_computing_cell_refinement
;
CrysAlis RED
Oxford Diffraction (2006)
;
_computing_data_collection
;
CrysAlis CCD
Oxford Diffraction 2006)
;
_computing_data_reduction
;
CrysAlis RED
;
_computing_molecular_graphics
;
PLATON (Spek, 2003), CAMERON (Watkin <i>et al.</i>,  1996) and
DRAWxtl (Kroeker & Finger, 2005)
;
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  2003)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2006)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 16.0143
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.957
_diffrn_measurement_device_type  'Oxford Diffraction GEMINI'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.090
_diffrn_reflns_av_sigmaI/netI    0.0680
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            29572
_diffrn_reflns_theta_full        27.674
_diffrn_reflns_theta_max         28.827
_diffrn_reflns_theta_min         4.067
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.841
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by Clark & Reid (1995).
(CrysAlis RED; Oxford Diffraction, 2006)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.868
_exptl_crystal_description       needle
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.85
_refine_diff_density_min         -0.75
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.7114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1016
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0798
_refine_ls_R_factor_gt           0.0353
_refine_ls_shift/su_max          0.000175
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(F^2^) + (0.05P)^2^], where P=[max(Fo^2^,0) + 2Fc^2^]/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0840
_refine_ls_wR_factor_gt          0.0802
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                523
_reflns_number_total             1016
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            dn2106.cif
_cod_data_source_block           I
_cod_database_code               2211796
_cod_database_fobs_code          2211796