#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/17/2211796.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2211796
loop_
_publ_author_name
'A. Meffre'
'M. Barboiu'
'A. van der Lee'
_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 et al.,  1996) and
DRAWxtl (Kroeker & Finger, 2005)
;
_computing_publication_material  CRYSTALS
_computing_structure_refinement  'CRYSTALS (Betteridge et al.,  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       'φ and ω'
_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/[σ²(F²) + (0.05P)²], where P=[max(Fo²,0) + 2Fc²]/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>2σ(I)
_cod_data_source_file            dn2106.cif
_cod_data_source_block           I
_cod_database_code               2211796
_cod_database_fobs_code          2211796
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x+1/2,y+1/2,z+1/2
x+1/2,-y+1/2,-z+1/2
x,-y+1/2,z
-x,y+1/2,-z
-x+1/2,-y,z+1/2
x+1/2,y,-z+1/2
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
Na Na1 0.0000 0.5000 0.5000 0.0257 Uani 1.0000
O O2 -0.07435(8) 0.40815(19) 0.1580(3) 0.0276 Uani 1.0000
O O3 -0.04000(11) 0.2500 -0.2445(5) 0.0272 Uani 1.0000
S S4 -0.07829(4) 0.2500 0.00332(18) 0.0221 Uani 1.0000
C C5 -0.16374(18) 0.2500 -0.1213(8) 0.0298 Uani 1.0000
F F6 -0.17651(7) 0.38906(18) -0.2728(3) 0.0463 Uani 1.0000
F F7 -0.20718(11) 0.2500 0.0809(5) 0.0611 Uani 1.0000
N N8 0.07710(15) 0.2500 0.3156(6) 0.0332 Uani 1.0000
C C9 0.11529(17) 0.2500 0.1464(8) 0.0258 Uani 1.0000
C C10 0.16418(19) 0.250000(7) -0.0663(7) 0.0342 Uani 1.0000
H H11 0.2058 0.2500 -0.0124 0.0500 Uiso 1.0000
H H12 0.1592 0.3454 -0.1906 0.0500 Uiso 1.0000
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Na1 0.0313(7) 0.0184(7) 0.0273(7) -0.0010(5) -0.0007(7) -0.0023(7)
O2 0.0364(9) 0.0191(9) 0.0274(8) 0.0025(7) -0.0051(8) -0.0079(8)
O3 0.0339(14) 0.0259(13) 0.0218(12) 0.0000 0.0008(11) 0.0000
S4 0.0279(4) 0.0171(4) 0.0213(4) 0.0000 -0.0022(5) 0.0000
C5 0.034(2) 0.024(2) 0.031(2) 0.0000 -0.004(2) 0.0000
F6 0.0486(9) 0.0278(8) 0.0626(11) 0.0049(7) -0.0240(8) 0.0059(9)
F7 0.0360(13) 0.088(2) 0.0594(17) 0.0000 0.0076(13) 0.0000
N8 0.0306(16) 0.0307(17) 0.0384(18) 0.0000 0.0050(17) 0.0000
C9 0.0244(19) 0.0168(18) 0.036(2) 0.0000 -0.0051(19) 0.0000
C10 0.036(2) 0.026(2) 0.040(3) 0.0000 0.0095(19) 0.0000
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
F 0.0171 0.0103 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Na 0.0362 0.0249 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O2 Na1 O3 2_566 1_556 94.37(6) yes
O2 Na1 O3 2_566 2_565 85.63(6) yes
O3 Na1 O3 1_556 2_565 179.995 yes
O2 Na1 N8 2_566 2_566 84.64(7) yes
O3 Na1 N8 1_556 2_566 101.84(7) yes
O3 Na1 N8 2_565 2_566 78.16(7) yes
O2 Na1 O2 2_566 . 179.995 yes
O3 Na1 O2 1_556 . 85.63(6) yes
O3 Na1 O2 2_565 . 94.37(6) yes
N8 Na1 O2 2_566 . 95.36(7) yes
O2 Na1 N8 2_566 . 95.36(7) yes
O3 Na1 N8 1_556 . 78.16(7) yes
O3 Na1 N8 2_565 . 101.84(7) yes
N8 Na1 N8 2_566 . 179.996 yes
O2 Na1 N8 . . 84.64(7) yes
Na1 O2 S4 . . 131.82(9) yes
Na1 O3 Na1 1_554 5_554 104.36(8) no
Na1 O3 S4 1_554 . 127.82(4) no
Na1 O3 S4 5_554 . 127.82(4) no
O3 S4 O2 . . 114.79(8) yes
O3 S4 O2 . 5_555 114.79(8) yes
O2 S4 O2 . 5_555 115.60(13) yes
O3 S4 C5 . . 102.50(15) yes
O2 S4 C5 . . 103.32(9) yes
O2 S4 C5 5_555 . 103.32(9) yes
S4 C5 F6 . 5_555 111.76(19) yes
S4 C5 F6 . . 111.76(19) yes
F6 C5 F6 5_555 . 107.2(3) yes
S4 C5 F7 . . 111.5(2) yes
F6 C5 F7 5_555 . 107.2(2) yes
F6 C5 F7 . . 107.2(2) yes
Na1 N8 Na1 . 5_555 93.98(10) no
Na1 N8 C9 . . 130.72(8) no
Na1 N8 C9 5_555 . 130.72(8) no
N8 C9 C10 . . 179.5(4) yes
C9 C10 H12 . 5_555 113.2 no
C9 C10 H11 . . 115.5 no
H12 C10 H11 5_555 . 106.9 no
C9 C10 H12 . . 113.2 no
H12 C10 H12 5_555 . 99.6 no
H11 C10 H12 . . 106.9 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Na1 O2 2_566 2.3558(14) yes
Na1 O3 1_556 2.4315(14) yes
Na1 O3 2_565 2.4315(14) yes
Na1 N8 2_566 2.627(2) yes
Na1 O2 . 2.3558(14) yes
Na1 N8 . 2.627(2) yes
O2 S4 . 1.4360(15) yes
O3 S4 . 1.441(2) yes
S4 C5 . 1.819(4) yes
C5 F6 5_555 1.328(2) yes
C5 F6 . 1.328(2) yes
C5 F7 . 1.322(4) yes
N8 C9 . 1.131(4) yes
C9 C10 . 1.434(5) yes
C10 H12 5_555 0.960 no
C10 H11 . 0.875 no
C10 H12 . 0.960 no
