#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/13/2001396.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_2001396
loop_
_publ_author_name
'Blake, A. J.'
'Radek, C.'
'Schröder, M.'
_publ_section_title
;
 Tetra(n-butyl)ammonium trifluoromethanesulfonate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1652
_journal_page_last               1654
_journal_paper_doi               10.1107/S0108270193001544
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C17 H36 F3 N O3 S'
_chemical_formula_weight         391.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           SHELXS76
_cell_angle_alpha                90.0
_cell_angle_beta                 114.67(2)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   15.531(4)
_cell_length_b                   18.136(6)
_cell_length_c                   16.895(4)
_cell_measurement_reflns_used    41
_cell_measurement_temperature    150.0
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     4324(2)
_diffrn_measurement_device       'Stoe STADI-4'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5901
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        2.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       Block
_exptl_crystal_size_max          1.04
_exptl_crystal_size_mid          0.70
_exptl_crystal_size_min          0.70
_refine_diff_density_max         0.72
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.342
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     450
_refine_ls_number_reflns         3823
_refine_ls_R_factor_obs          0.0557
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = [σ²F + 0.000228F²]⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0661
_reflns_number_observed          3823
_reflns_number_total             5901
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            ha1038.cif
_cod_data_source_block           ha1038_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '[\s^2^F + 0.000228F^2^]^-1^' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = [\s^2^F +
0.000228F^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4324
_cod_database_code               2001396
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S(1A) .06121(9) .16678(7) .87909(8) .0366(8)
O(1A) .0271(2) .20308(19) .7971(2) .046(2)
O(2A) .1541(3) .1345(3) .9036(3) .087(4)
O(3A) .0511(4) .2029(2) .9476(3) .086(4)
C(1A) -.0101(4) .0853(3) .8614(3) .051(4)
F(1A) .0131(2) .04280(17) .93037(19) .059(2)
F(2A) -.0150(4) .0452(2) .7973(3) .141(5)
F(3A) -.1015(3) .1062(3) .8413(3) .113(4)
S(1B) -.48274(8) .76989(7) .61336(7) .0336(8)
O(1B) -.5683(2) .7400(2) .6135(2) .053(3)
O(2B) -.4770(3) .7650(2) .5312(2) .056(3)
O(3B) -.3978(2) .7524(2) .6884(2) .048(2)
C(1B) -.4953(3) .8682(3) .6249(3) .045(4)
F(1B) -.5716(2) .89545(18) .5596(2) .074(3)
F(2B) -.42171(19) .90605(16) .6257(2) .057(2)
F(3B) -.5008(3) .8847(2) .6989(2) .092(3)
N(1C) -.2758(2) .26923(19) .6927(2) .026(2)
C(1C) -.2027(3) .2347(3) .6661(3) .030(3)
C(2C) -.2398(3) .2085(3) .5722(3) .034(3)
C(3C) -.1578(3) .1762(3) .5552(3) .040(3)
C(4C) -.1909(4) .1521(3) .4605(3) .047(4)
C(5C) -.2279(3) .2841(3) .7908(3) .026(3)
C(6C) -.1424(3) .3346(3) .8211(3) .029(3)
C(7C) -.1112(3) .3519(3) .9167(3) .042(4)
C(8C) -.0190(3) .3952(3) .9552(3) .046(4)
C(9C) -.3115(3) .3401(3) .6410(3) .030(3)
C(10C) -.3692(3) .3903(3) .6724(3) .033(3)
C(11C) -.4007(4) .4582(3) .6133(3) .045(4)
C(12C) -.4527(4) .5137(3) .6449(3) .055(4)
C(13C) -.3605(3) .2191(3) .6737(3) .029(3)
C(14C) -.3361(3) .1415(3) .7114(3) .042(4)
C(15C) -.4164(4) .0898(4) .6779(5) .090(6)
C(16) -.4933(6) .1133(5) .7088(6) .0500
C(16') -.5232(5) .1085(8) .6440(9) .0500
N(1D) .1289(2) .1709(2) .1967(2) .025(2)
C(1D) .1449(3) .1086(3) .1442(3) .029(3)
C(2D) .2447(3) .1043(3) .1470(3) .035(3)
C(3D) .2542(3) .0330(3) .1042(3) .044(4)
C(4D) .3481(4) .0287(3) .0968(4) .058(4)
C(5D) .1933(3) .1640(3) .2939(3) .027(3)
C(6D) .1967(3) .0886(3) .3334(3) .034(3)
C(7D) .2440(4) .0962(3) .4331(3) .041(4)
C(8D) .2622(4) .0221(3) .4771(3) .061(4)
C(9D) .1504(3) .2439(2) .1648(3) .030(3)
C(10D) .1266(3) .3124(2) .2034(3) .033(3)
C(11D) .1825(3) .3780(3) .1937(3) .038(3)
C(12D) .1581(4) .4494(3) .2260(4) .052(4)
C(13D) .0263(3) .1670(3) .1857(3) .028(3)
C(14D) -.0491(3) .1793(3) .0939(3) .034(3)
C(15D) -.1460(3) .1693(3) .0930(3) .045(4)
C(16D) -.2267(3) .1808(3) .0036(3) .050(4)
H(1C) -.1724 .1878 .7078 .0563
H(2C) -.1482 .2752 .6761 .0563
H(3C) -.2932 .1667 .5609 .0563
H(4C) -.2705 .2545 .5289 .0563
H(5C) -.1293 .1290 .5971 .0563
H(6C) -.1032 .2175 .5697 .0563
H(7C) -.1317 .1296 .4507 .0563
H(8C) -.2192 .1990 .4182 .0563
H(9C) -.2452 .1105 .4456 .0563
H(10C) -.2054 .2318 .8235 .0563
H(11C) -.2798 .3087 .8097 .0563
H(12C) -.1609 .3852 .7840 .0563
H(13C) -.0854 .3077 .8117 .0563
H(14C) -.1660 .3839 .9242 .0563
H(15C) -.1015 .3006 .9520 .0563
H(16C) -.0004 .4058 1.0233 .0563
H(17C) -.0279 .4469 .9209 .0563
H(18C) .0366 .3636 .9487 .0563
H(19C) -.3554 .3252 .5743 .0563
H(20C) -.2507 .3708 .6438 .0563
H(21C) -.4308 .3611 .6701 .0563
H(22C) -.3264 .4075 .7385 .0563
H(23C) -.4474 .4407 .5483 .0563
H(24C) -.3389 .4845 .6119 .0563
H(25C) -.4736 .5605 .6015 .0563
H(26C) -.4066 .5318 .7098 .0563
H(27C) -.5150 .4881 .6461 .0563
H(28C) -.4054 .2445 .7004 .0563
H(29C) -.3987 .2144 .6039 .0563
H(30C) -.3114 .1450 .7813 .0563
H(31C) -.2801 .1201 .6958 .0563
H(32) -.3932 .0340 .7019 .0600
H(33) -.4476 .0880 .6070 .0600
H(32') -.4031 .0487 .7288 .0600
H(33') -.4129 .0622 .6220 .0600
H(34) -.5528 .0758 .6842 .0600
H(35) -.5181 .1683 .6839 .0600
H(36) -.4636 .1143 .7787 .0600
H(34') -.5643 .0585 .6239 .0600
H(35') -.5431 .1456 .5893 .0600
H(36') -.5364 .1345 .6954 .0600
H(1D) .1310 .0572 .1689 .0563
H(2D) .0952 .1154 .0771 .0563
H(3D) .2966 .1054 .2139 .0563
H(4D) .2559 .1507 .1124 .0563
H(5D) .1973 .0299 .0398 .0563
H(6D) .2492 -.0129 .1428 .0563
H(7D) .3520 -.0227 .0662 .0563
H(8D) .4055 .0314 .1610 .0563
H(9D) .3536 .0742 .0580 .0563
H(10D) .1689 .2029 .3285 .0563
H(11D) .2644 .1783 .3032 .0563
H(12D) .1256 .0674 .3132 .0563
H(13D) .2373 .0513 .3124 .0563
H(14D) .1982 .1277 .4538 .0563
H(15D) .3107 .1248 .4517 .0563
H(16D) .2955 .0296 .5469 .0563
H(17D) .3084 -.0097 .4570 .0563
H(18D) .1959 -.0068 .4592 .0563
H(19D) .1105 .2461 .0950 .0563
H(20D) .2253 .2453 .1803 .0563
H(21D) .0517 .3238 .1698 .0563
H(22D) .1446 .3032 .2716 .0563
H(23D) .1676 .3844 .1256 .0563
H(24D) .2572 .3672 .2304 .0563
H(25D) .1998 .4938 .2175 .0563
H(26D) .1734 .4441 .2943 .0563
H(27D) .0838 .4613 .1895 .0563
H(28D) .0169 .2085 .2272 .0563
H(29D) .0149 .1131 .2067 .0563
H(30D) -.0396 .1399 .0502 .0563
H(31D) -.0429 .2345 .0730 .0563
H(32D) -.1509 .1139 .1143 .0563
H(33D) -.1539 .2084 .1377 .0563
H(34D) -.2936 .1728 .0076 .0563
H(35D) -.2204 .1417 -.0419 .0563
H(36D) -.2234 .2362 -.0185 .0563
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(1A) S(1A) O(2A) 112.8(3) yes
O(1A) S(1A) O(3A) 117.7(3) yes
O(1A) S(1A) C(1A) 105.4(3) yes
O(2A) S(1A) O(3A) 113.4(3) yes
O(2A) S(1A) C(1A) 100.7(3) yes
O(3A) S(1A) C(1A) 104.5(3) yes
S(1A) C(1A) F(1A) 114.4(4) yes
S(1A) C(1A) F(2A) 115.1(5) yes
S(1A) C(1A) F(3A) 108.5(4) no
F(1A) C(1A) F(2A) 108.2(5) no
F(1A) C(1A) F(3A) 104.7(5) yes
F(2A) C(1A) F(3A) 105.0(5) yes
O(1B) S(1B) O(2B) 114.3(2) yes
O(1B) S(1B) O(3B) 115.2(2) yes
O(1B) S(1B) C(1B) 103.3(2) yes
O(2B) S(1B) O(3B) 116.0(2) yes
O(2B) S(1B) C(1B) 102.6(2) yes
O(3B) S(1B) C(1B) 102.9(2) yes
S(1B) C(1B) F(1B) 112.0(4) no
S(1B) C(1B) F(2B) 112.3(4) yes
S(1B) C(1B) F(3B) 112.2(4) yes
F(1B) C(1B) F(2B) 106.3(4) yes
F(1B) C(1B) F(3B) 108.2(4) no
C(1C) C(2C) C(3C) 109.4(4) no
C(2C) C(3C) C(4C) 111.3(4) no
N(1C) C(5C) C(6C) 115.7(4) yes
C(5C) C(6C) C(7C) 109.3(4) no
C(6C) C(7C) C(8C) 112.8(4) yes
N(1C) C(9C) C(10C) 115.6(4) yes
C(9C) C(10C) C(11C) 109.2(4) no
C(10C) C(11C) C(12C) 111.9(4) no
N(1C) C(13C) C(14C) 114.9(4) yes
C(13C) C(14C) C(15C) 113.9(5) yes
C(14C) C(15C) C(16) 110.1(6) no
C(14C) C(15C) C(16') 127.4(7) yes
C(1D) N(1D) C(5D) 111.9(3) no
C(1D) N(1D) C(9D) 109.1(3) no
C(1D) N(1D) C(13D) 108.2(3) no
C(5D) N(1D) C(9D) 108.1(3) no
C(5D) N(1D) C(13D) 108.0(3) no
C(9D) N(1D) C(13D) 111.7(3) no
N(1D) C(1D) C(2D) 115.5(4) yes
C(1D) C(2D) C(3D) 109.1(4) no
C(2D) C(3D) C(4D) 111.8(4) no
N(1D) C(5D) C(6D) 115.7(4) yes
C(5D) C(6D) C(7D) 108.3(4) no
C(2B) C(1B) F(3B) 105.5(4) yes
C(1C) N(1C) C(5C) 107.9(3) yes
C(1C) N(1C) C(9C) 108.4(3) no
C(1C) N(1C) C(13C) 112.3(3) yes
C(5C) N(1C) C(9C) 111.6(3) no
C(5C) N(1C) C(13C) 108.7(3) no
C(9C) N(1C) C(13C) 107.9(3) yes
N(1C) C(1C) C(2C) 115.7(4) yes
C(6D) C(7D) C(8D) 111.5(4) no
N(1D) C(9D) C(10D) 115.5(4) yes
C(9D) C(10D) C(11D) 109.9(4) no
C(10D) C(11D) C(12D) 112.9(4) yes
N(1D) C(13D) C(14D) 116.0(4) yes
C(13D) C(14D) C(15D) 109.5(4) no
C(14D) C(15D) C(16D) 113.5(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1A) O(1A) 1.421(4) yes
S(1A) O(2A) 1.448(5) yes
S(1A) O(3A) 1.394(5) yes
S(1A) C(1A) 1.794(6) yes
C(1A) F(1A) 1.317(7) yes
C(1A) F(2A) 1.281(8) yes
C(1A) F(3A) 1.368(7) yes
S(1B) O(1B) 1.437(4) yes
S(1B) O(2B) 1.431(4) yes
S(1B) O(3B) 1.433(4) yes
S(1B) C(1B) 1.812(6) yes
C(1B) F(1B) 1.332(7) yes
C(1B) F(2B) 1.328(6) yes
C(1B) F(3B) 1.322(7) yes
N(1C) C(1C) 1.520(6) yes
N(1C) C(5C) 1.530(6) yes
N(1C) C(9C) 1.522(6) yes
N(1C) C(13C) 1.519(6) yes
C(1C) C(2C) 1.520(7) no
C(2C) C(3C) 1.535(7) no
C(3C) C(4C) 1.526(7) no
C(5C) C(6C) 1.515(6) no
C(6C) C(7C) 1.513(7) no
C(7C) C(8C) 1.520(7) no
C(9C) C(10C) 1.521(7) no
C(10C) C(11C) 1.532(7) no
C(11C) C(12C) 1.520(8) no
C(13C) C(14C) 1.526(7) no
C(14C) C(15C) 1.472(9) no
C(15C) C(16) 1.549(12) no
C(15C) C(16') 1.549(14) no
N(1D) C(1D) 1.519(6) yes
N(1D) C(5D) 1.530(6) yes
N(1D) C(9D) 1.520(6) yes
N(1D) C(13D) 1.527(6) yes
C(1D) C(2D) 1.531(7) no
C(2D) C(3D) 1.519(7) no
C(3D) C(4D) 1.516(8) no
C(5D) C(6D) 1.514(7) no
C(6D) C(7D) 1.536(7) no
C(7D) C(8D) 1.505(8) no
C(9D) C(10D) 1.519(7) no
C(10D) C(11D) 1.522(7) no
C(11D) C(12D) 1.514(8) no
C(13D) C(14D) 1.520(7) no
C(14D) C(15D) 1.510(7) no
C(15D) C(16D) 1.522(8) no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
C(1C) N(1C) C(9C) C(10C) -167.6(4) yes
C(5C) N(1C) C(9C) C(10C) -48.8(5) yes
C(13C) N(1C) C(9C) C(10C) 70.6(5) yes
N(1C) C(13C) C(14C) C(15C) -168.3(4) yes
C(13C) C(14C) C(15C) C(16') -27.8(10) yes
C(1D) N(1D) C(5D) C(6D) -47.9(5) yes
C(9D) N(1D) C(5D) C(6D) -168.0(4) yes
C(13D) N(1D) C(5D) C(6D) 71.0(5) yes
N(1D) C(5D) C(6D) C(7D) -166.5(4) yes
N(1D) C(9D) C10D) C(11D) 159.3(4) yes
