#------------------------------------------------------------------------------
#$Date: 2024-04-27 04:58:22 +0300 (Sat, 27 Apr 2024) $
#$Revision: 291385 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/02/31/2023111.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_2023111
loop_
_publ_author_name
'Stewart, John W.'
'Irons, Elena M.'
'Osorio Abanto, Giovanna'
'Zeller, Matthias'
'Zaleski, Curtis M.'
'Predecki, Daniel P.'
_publ_section_title
;
Synthesis and crystal structures of N,2,4,6-tetramethylanilinium
trifluoromethanesulfonate and
N-isopropylidene-N,2,4,6-tetramethylanilinium trifluoromethanesulfonate
;
_journal_coeditor_code EJ2004
_journal_issue 5
_journal_name_full
'Acta Crystallographica Section E Crystallographic Communications'
_journal_paper_doi 10.1107/S2056989024003438
_journal_volume 80
_journal_year 2024
_chemical_formula_iupac 'C10 H16 N +, C F3 O3 S -'
_chemical_formula_moiety 'C10 H16 N +, C F3 O3 S -'
_chemical_formula_sum 'C11 H16 F3 N O3 S'
_chemical_formula_weight 299.31
_chemical_name_systematic
;
N,2,4,6-Tetramethylanilinium trifluoromethanesulfonate
;
_space_group_crystal_system monoclinic
_space_group_IT_number 14
_space_group_name_Hall '-P 2yn'
_space_group_name_H-M_alt 'P 1 21/n 1'
_atom_sites_solution_hydrogens geom
_atom_sites_solution_primary dual
_atom_sites_solution_secondary difmap
_audit_creation_method SHELXL-2019/3
_cell_angle_alpha 90
_cell_angle_beta 105.106(3)
_cell_angle_gamma 90
_cell_formula_units_Z 4
_cell_length_a 8.5194(7)
_cell_length_b 18.1257(13)
_cell_length_c 9.0875(8)
_cell_measurement_reflns_used 9989
_cell_measurement_temperature 150(2)
_cell_measurement_theta_max 32.7105
_cell_measurement_theta_min 2.5794
_cell_volume 1354.80(19)
_computing_cell_refinement
;
SAINT V8.40B (Bruker, 2022)
;
_computing_data_collection
;
APEX4 v2022.10-0 (Bruker, 2022)
;
_computing_data_reduction
;
SAINT V8.40B (Bruker, 2022)
;
_computing_molecular_graphics
;
Mercury (Macrae et al., 2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2019/2 (Sheldrick, 2015b),
ShelXle Rev1594 (H\"ubschle et al., 2011)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature 150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device 'three circle diffractometer'
_diffrn_measurement_device_type 'Bruker AXS D8 Quest'
_diffrn_measurement_method 'omega and phi scans'
_diffrn_radiation_monochromator 'Triumph curved graphite crystal'
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_reflns_av_R_equivalents 0.0927
_diffrn_reflns_av_unetI/netI 0.0492
_diffrn_reflns_limit_h_max 12
_diffrn_reflns_limit_h_min -13
_diffrn_reflns_limit_k_max 27
_diffrn_reflns_limit_k_min -27
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_number 47829
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 33.262
_diffrn_reflns_theta_min 2.579
_diffrn_source 'fine focus sealed tube X-ray source'
_diffrn_source_current 30
_diffrn_source_voltage 50
_exptl_absorpt_coefficient_mu 0.278
_exptl_absorpt_correction_T_max 0.7465
_exptl_absorpt_correction_T_min 0.5592
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause et al., 2015)
;
_exptl_crystal_colour colourless
_exptl_crystal_density_diffrn 1.467
_exptl_crystal_description plate
_exptl_crystal_F_000 624
_exptl_crystal_size_max 0.450
_exptl_crystal_size_mid 0.430
_exptl_crystal_size_min 0.210
_refine_diff_density_max 0.418
_refine_diff_density_min -0.559
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.033
_refine_ls_hydrogen_treatment constr
_refine_ls_matrix_type full
_refine_ls_number_parameters 176
_refine_ls_number_reflns 5186
_refine_ls_number_restraints 0
_refine_ls_restrained_S_all 1.033
_refine_ls_R_factor_all 0.0813
_refine_ls_R_factor_gt 0.0473
_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^)+(0.0667P)^2^+0.3108P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1179
_refine_ls_wR_factor_ref 0.1326
_reflns_number_gt 3572
_reflns_number_total 5186
_reflns_threshold_expression 'I > 2\s(I)'
_cod_data_source_file ej2004.cif
_cod_data_source_block 1
_cod_original_sg_symbol_H-M 'P 21/n'
_cod_database_code 2023111
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min 0.885
_shelx_estimated_absorpt_t_max 0.944
_shelx_hkl_file
;
1 0 0 2.38463 0.50853 3
1 0 0 1.95424 0.37561 4
2 0 0 4063.45 218.979 1
3 0 0 -0.5512 0.61644 4
-3 0 0 1.13043 1.60133 1
-3 0 0 -0.3532 1.00437 3
-3 0 0 -0.2752 0.57215 4
3 0 0 -0.0150 2.05368 1
-3 0 0 -0.5451 0.47589 3
3 0 0 -0.1235 0.97641 3
3 0 0 0.24998 0.91530 3
4 0 0 91.6411 5.65272 3
4 0 0 83.2351 5.48461 4
-4 0 0 94.5920 7.89726 1
4 0 0 98.0158 8.10194 1
4 0 0 83.3410 5.59153 3
-4 0 0 87.9647 5.36946 4
-4 0 0 87.9925 5.68784 3
5 0 0 1.24294 1.03422 4
-5 0 0 2.73166 3.10214 1
-5 0 0 4.31694 1.20388 3
-5 0 0 -0.1144 0.76457 4
5 0 0 0.51028 1.21813 3
-5 0 0 -0.8866 1.37697 3
5 0 0 -0.1513 1.23645 3
5 0 0 1.36665 3.59011 1
6 0 0 31.8026 6.94797 1
-6 0 0 28.2258 6.20580 1
-6 0 0 33.4430 3.72136 3
-6 0 0 37.6439 3.09979 4
6 0 0 38.4578 3.75469 3
-6 0 0 36.8089 3.50888 3
6 0 0 37.2144 3.63744 3
6 0 0 36.9923 3.45463 4
7 0 0 -0.3114 1.66490 3
7 0 0 1.02130 1.79599 3
-7 0 0 -0.6578 1.03214 4
-7 0 0 2.96897 5.36385 1
7 0 0 -0.3726 5.64659 1
-7 0 0 1.16379 1.75330 3
-7 0 0 0.20625 1.96886 3
7 0 0 -0.0423 1.22372 4
8 0 0 203.707 12.7695 4
-8 0 0 207.363 12.8149 3
-8 0 0 211.037 18.3335 1
8 0 0 204.382 12.8522 3
8 0 0 170.071 19.4287 1
8 0 0 205.269 12.7967 3
-8 0 0 194.165 17.7724 1
-8 0 0 211.053 12.9480 3
-9 0 0 -14.175 7.94350 1
9 0 0 -1.4421 1.72398 4
-9 0 0 1.47719 2.55948 3
9 0 0 -0.6970 2.06528 3
-9 0 0 0.18147 9.60657 1
9 0 0 -4.1323 9.42236 1
-9 0 0 -1.5482 2.16407 3
10 0 0 11.4693 2.75056 4
-10 0 0 -10.038 10.1692 1
-10 0 0 7.05031 2.95157 3
-10 0 0 11.1737 3.31960 3
10 0 0 6.97485 2.61645 3
10 0 0 14.0950 13.0684 1
-10 0 0 7.11614 13.3241 1
11 0 0 0.09297 15.8554 1
11 0 0 -1.1444 2.41164 4
-11 0 0 15.0427 18.1777 1
-11 0 0 0.11594 2.58393 3
-11 0 0 0.61626 3.23025 3
-12 0 0 -6.5998 4.34702 3
-12 0 0 3.41779 2.82122 3
-12 0 0 5.82644 24.3061 1
-1 -1 0 306.816 18.4995 3
1 -1 0 327.733 18.7818 1
1 -1 0 309.539 18.3826 3
1 -1 0 333.360 18.3482 4
1 -1 0 359.363 18.3967 3
1 1 0 356.525 18.4952 4
1 1 0 364.547 18.5211 3
1 1 0 377.678 19.3803 1
2 -1 0 7.16585 0.91010 3
2 -1 0 4.95894 0.71736 4
-2 -1 0 4.43017 1.05669 3
2 -1 0 3.46301 1.59041 1
2 1 0 4.77719 0.95724 3
2 1 0 4.83361 0.87605 4
-2 1 0 6.56446 0.97821 3
2 1 0 4.98522 1.12505 3
-2 1 0 4.22848 0.63782 4
2 1 0 7.50195 2.11542 1
-2 1 0 5.15334 1.57059 1
3 -1 0 86.1458 5.05577 4
3 -1 0 91.3297 6.86406 1
3 -1 0 83.4817 5.16620 3
-3 -1 0 88.4086 5.40959 3
3 -1 0 83.8506 5.14632 3
3 1 0 82.5856 5.31266 3
-3 1 0 79.7899 4.92127 4
3 1 0 89.5351 7.49827 1
-3 1 0 94.5376 6.79935 1
-3 1 0 84.5924 5.13853 3
3 1 0 85.3659 5.18568 4
3 1 0 85.1003 5.34992 3
-3 1 0 81.8895 5.17052 3
-4 -1 0 82.5444 5.70655 3
4 -1 0 84.5452 5.44669 3
4 -1 0 97.4033 8.14934 1
4 -1 0 90.0778 5.56388 3
4 -1 0 86.8997 5.37230 4
-4 -1 0 97.1954 5.81681 4
4 1 0 83.2918 5.48464 4
-4 1 0 89.7883 5.49270 3
-4 1 0 88.1878 5.51841 3
-4 1 0 79.4573 7.27894 1
4 1 0 87.9002 5.68389 3
4 1 0 83.3254 5.54422 3
4 1 0 85.7408 8.35089 1
-4 1 0 81.7405 5.16385 4
5 -1 0 99.1678 6.60268 3
-5 -1 0 110.308 6.90793 3
5 -1 0 107.104 9.76407 1
5 -1 0 103.047 6.55453 3
5 -1 0 103.743 6.47017 4
-5 -1 0 105.566 6.44309 4
-5 1 0 102.260 6.18960 4
-5 1 0 109.110 9.47938 1
5 1 0 121.797 10.3306 1
5 1 0 96.5473 6.52829 4
-5 1 0 100.987 6.56466 3
5 1 0 108.047 6.76841 3
5 1 0 98.4897 6.72082 3
6 -1 0 7.37788 1.83205 3
6 -1 0 9.45449 5.37915 1
6 -1 0 4.79481 1.31437 4
-6 -1 0 13.5562 5.13866 1
6 -1 0 7.44118 1.81357 3
-6 -1 0 4.36035 1.96704 3
-6 -1 0 5.76994 1.43695 4
6 1 0 8.02652 2.02238 3
-6 1 0 11.9751 4.62977 1
6 1 0 4.07415 1.88204 3
-6 1 0 5.07469 1.71097 3
-6 1 0 5.31253 1.92430 3
6 1 0 -0.7299 4.59035 1
6 1 0 6.70879 1.48032 4
-6 1 0 4.61357 1.17664 4
7 -1 0 12.9768 2.46016 3
-7 -1 0 18.7401 6.64425 1
7 -1 0 18.5988 6.91246 1
-7 -1 0 12.6885 2.72622 3
7 -1 0 9.15285 1.85288 4
7 -1 0 12.3662 2.34440 3
-7 -1 0 11.3616 1.94875 4
-7 -1 0 10.6024 2.05348 3
-7 1 0 10.6703 5.98243 1
7 1 0 12.5520 6.68015 1
-7 1 0 7.58808 2.26627 3
7 1 0 9.49619 2.05117 4
7 1 0 10.6204 2.57249 3
7 1 0 11.9601 2.31871 3
-7 1 0 9.02962 2.36043 3
8 -1 0 89.1399 6.59305 3
-8 -1 0 81.0336 6.01621 4
8 -1 0 101.003 13.8671 1
-8 -1 0 75.7460 11.8423 1
-8 -1 0 83.9420 6.71876 3
-8 -1 0 87.1156 6.97506 3
-8 -1 0 71.0910 11.2519 1
8 -1 0 93.5249 6.67004 4
8 -1 0 86.0733 6.46579 3
8 1 0 88.0791 6.69581 3
8 1 0 77.4193 6.58737 4
-8 1 0 58.9389 9.98488 1
-8 1 0 79.5363 6.70413 3
8 1 0 78.4000 6.69523 3
8 1 0 83.8667 13.5045 1
-8 1 0 76.7734 11.6123 1
-8 1 0 87.8214 6.68052 3
9 -1 0 12.8096 9.60020 1
9 -1 0 7.03292 2.19107 4
-9 -1 0 8.19773 3.09874 3
-9 -1 0 4.49931 10.1735 1
-9 -1 0 -8.1694 8.50523 1
-9 -1 0 4.84061 2.73062 3
9 -1 0 10.5369 2.65326 3
9 1 0 12.1334 9.93951 1
-9 1 0 9.96438 9.32224 1
-9 1 0 6.66283 2.71964 3
9 1 0 10.3969 2.80266 3
-9 1 0 -6.2855 7.87082 1
-9 1 0 4.08521 2.62638 3
9 1 0 6.88785 2.41828 4
-10 -1 0 56.2776 13.7176 1
10 -1 0 87.0036 7.07719 3
10 -1 0 92.0091 17.1524 1
-10 -1 0 87.9998 7.64233 3
-10 -1 0 80.2457 7.38387 3
10 -1 0 85.3481 7.25239 4
-10 -1 0 121.954 18.5924 1
10 1 0 94.1920 18.0079 1
-10 1 0 82.5488 7.20059 3
-10 1 0 67.1547 7.51348 3
10 1 0 82.5563 7.32335 4
-10 1 0 86.8357 15.3025 1
-10 1 0 58.9186 12.2926 1
10 1 0 83.0760 7.50094 3
11 -1 0 22.0171 15.8044 1
-11 -1 0 0.63307 2.70286 3
-11 -1 0 5.30373 3.57745 3
11 -1 0 2.80130 2.40427 4
-11 -1 0 1.34580 18.2088 1
-11 1 0 -4.9040 3.48191 3
-11 1 0 2.01575 16.6817 1
11 1 0 21.9057 17.1519 1
-11 1 0 2.61510 2.42165 3
-12 -1 0 7.55888 3.08651 3
-12 -1 0 -32.769 27.5816 1
-12 -1 0 4.82662 5.35416 3
-12 1 0 0.94051 2.72027 3
-12 1 0 42.7062 22.6348 1
-12 1 0 5.06127 4.48574 3
0 -2 0 32.9202 2.01163 3
1 -2 0 2880.12 166.891 1
-1 -2 0 3246.89 167.805 1
1 2 0 3207.45 167.750 1
2 -2 0 578.030 31.0907 3
2 -2 0 590.085 31.1068 3
-2 -2 0 573.928 31.3519 3
2 -2 0 590.992 31.9539 1
-2 -2 0 564.813 31.3190 3
2 -2 0 564.545 31.0343 4
-2 -2 0 571.579 31.2770 4
2 2 0 578.761 31.3472 3
2 2 0 636.396 33.0845 1
2 2 0 541.205 31.3092 3
-2 2 0 576.202 31.0985 3
-2 2 0 559.361 31.0887 3
2 2 0 577.303 31.2886 4
-3 -2 0 204.357 12.5422 3
-3 -2 0 230.711 12.6635 3
-3 -2 0 223.610 14.7297 1
3 -2 0 215.277 12.2401 4
3 -2 0 220.375 12.3056 3
3 -2 0 244.939 13.9687 1
3 -2 0 228.978 12.3318 3
-3 2 0 220.096 12.3093 3
3 2 0 223.610 12.5688 3
-3 2 0 207.188 12.0636 4
-3 2 0 220.979 12.3305 3
3 2 0 239.533 14.8874 1
3 2 0 224.116 12.4973 4
3 2 0 234.365 12.6498 3
-3 2 0 194.812 13.4168 1
-4 -2 0 3.30140 1.41742 3
4 -2 0 0.79396 0.73505 4
-4 -2 0 -0.2754 0.41086 4
-4 -2 0 1.02545 2.41558 1
-4 -2 0 3.31144 1.58509 3
4 -2 0 2.51939 1.18279 3
4 -2 0 0.36052 2.52169 1
4 -2 0 0.52218 1.00356 3
4 2 0 1.02034 2.97130 1
-4 2 0 0.36005 1.18695 3
-4 2 0 1.05078 0.63581 4
-4 2 0 -1.9658 2.12525 1
4 2 0 1.27808 1.09426 4
4 2 0 1.77695 1.24467 3
4 2 0 1.49438 1.47137 3
-4 2 0 0.86701 1.07327 3
5 -2 0 -3.9976 2.90904 1
5 -2 0 1.73125 1.20697 3
5 -2 0 0.82762 0.88869 4
-5 -2 0 2.04512 1.45369 3
5 -2 0 1.67315 1.28851 3
-5 -2 0 0.12733 1.65023 3
-5 2 0 0.16178 0.70575 4
-5 2 0 0.10160 1.15027 3
5 2 0 -1.1657 3.87791 1
-5 2 0 -0.6336 2.96996 1
5 2 0 2.16462 0.98329 4
-5 2 0 1.30111 1.32460 3
5 2 0 3.02360 1.38395 3
5 2 0 2.70865 1.41538 3
-6 -2 0 54.0377 4.69904 3
-6 -2 0 47.6709 3.98280 4
6 -2 0 46.9811 7.67734 1
6 -2 0 54.2647 3.99830 4
6 -2 0 48.1008 4.11104 3
6 -2 0 48.4384 3.92550 3
6 2 0 47.1900 4.43518 3
-6 2 0 49.9500 4.09290 3
6 2 0 50.9749 4.18122 4
6 2 0 51.2654 4.41386 3
-6 2 0 41.3763 3.95311 3
-6 2 0 44.9738 6.85974 1
6 2 0 40.3121 7.90110 1
-7 -2 0 35.7202 3.66935 4
7 -2 0 36.5601 3.77144 4
-7 -2 0 35.3328 4.52355 3
7 -2 0 39.2338 3.96596 3
7 -2 0 41.7259 3.95665 3
7 -2 0 30.5061 7.82248 1
-7 -2 0 49.5829 8.99781 1
-7 2 0 38.6149 6.96566 1
7 2 0 33.1062 3.82962 4
-7 2 0 37.4480 3.75995 3
-7 2 0 35.9611 4.06229 3
-7 2 0 45.5725 7.78780 1
7 2 0 40.2074 4.30961 3
7 2 0 35.5214 4.27487 3
7 2 0 38.9443 9.38366 1
-8 -2 0 52.4460 10.5615 1
-8 -2 0 52.5574 5.63826 3
8 -2 0 56.3174 5.01501 3
-8 -2 0 53.6439 10.9246 1
8 -2 0 52.6603 4.83764 3
8 -2 0 48.5327 4.88910 4
-8 -2 0 53.6840 4.66866 4
8 -2 0 49.6851 10.6857 1
-8 2 0 53.9093 5.04955 3
8 2 0 44.8975 5.21756 3
8 2 0 49.8847 5.13520 4
8 2 0 57.3706 11.3916 1
8 2 0 49.5711 5.35118 3
-8 2 0 49.7127 8.35638 1
-8 2 0 50.2165 9.72305 1
-8 2 0 38.3416 4.69641 3
-9 -2 0 60.4292 6.24742 3
-9 -2 0 35.2676 11.5045 1
-9 -2 0 90.3443 14.6884 1
9 -2 0 56.8581 5.94624 3
9 -2 0 76.0334 6.21615 4
-9 -2 0 65.6540 6.80288 3
9 -2 0 97.3285 14.0022 1
-9 2 0 63.3880 6.21206 3
9 2 0 80.0148 14.4981 1
-9 2 0 70.0580 6.25306 3
9 2 0 68.9966 6.67760 3
-9 2 0 77.5903 12.5607 1
9 2 0 76.0659 6.56692 4
10 -2 0 3.60860 2.30168 4
10 -2 0 7.57713 11.9487 1
-10 -2 0 9.94933 12.0091 1
-10 -2 0 -2.0384 3.06640 3
10 -2 0 6.22221 2.26198 3
-10 -2 0 2.43023 12.9202 1
-10 -2 0 2.61587 3.02891 3
-10 2 0 7.89219 11.6313 1
-10 2 0 -1.0836 8.21406 1
10 2 0 1.12567 2.56652 3
-10 2 0 11.1079 3.26636 3
10 2 0 -0.5606 2.19268 4
10 2 0 -2.5412 13.1805 1
-10 2 0 2.08848 2.36529 3
11 -2 0 1.19643 2.36119 4
-11 -2 0 5.35898 3.48931 3
-11 -2 0 -10.396 19.6126 1
11 -2 0 6.72256 14.6301 1
-11 -2 0 -0.9321 2.80364 3
11 2 0 -1.9355 2.47996 4
11 2 0 10.2090 17.7946 1
-11 2 0 -1.3358 2.91436 3
-11 2 0 -2.9285 2.17827 3
-11 2 0 -1.8531 14.2177 1
-12 -2 0 12.9975 3.68554 3
-12 -2 0 3.21890 5.55641 3
-12 -2 0 34.9805 29.6035 1
-12 2 0 -3.3948 19.4873 1
-12 2 0 7.34901 3.14414 3
-12 2 0 11.4394 4.95777 3
0 -3 0 1.63563 0.52400 3
0 -3 0 2.15515 0.52589 3
0 -3 0 0.86157 0.37080 4
0 3 0 0.71952 0.34242 4
0 3 0 1.03370 0.46081 3
0 3 0 -0.1135 0.35280 3
-1 -3 0 113.880 7.15549 1
1 -3 0 86.9978 5.47175 3
1 -3 0 90.3217 5.48853 3
-1 -3 0 107.625 5.78557 4
-1 -3 0 105.439 5.88369 3
-1 -3 0 107.765 5.84141 3
-1 3 0 88.9519 5.47281 3
1 3 0 108.383 7.03576 1
1 3 0 101.428 5.79645 3
1 3 0 104.575 5.84117 3
2 -3 0 1003.74 54.3500 3
-2 -3 0 1034.50 54.7352 3
2 -3 0 1038.43 54.3458 3
-2 -3 0 941.392 54.6514 3
-2 -3 0 1011.60 54.6400 4
2 -3 0 1002.01 54.2749 4
-2 -3 0 1052.32 56.5033 1
2 3 0 1039.89 54.7162 3
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-3 -10 13 16.0339 3.96922 4
-3 10 13 12.1986 4.91061 3
-3 10 13 14.9688 4.58830 4
3 10 -13 17.4230 4.09590 3
-2 -10 13 8.78457 3.95057 4
2 -10 -13 4.83442 3.28383 3
-2 10 13 5.07718 3.96757 3
-4 0 14 7.07135 3.82780 4
-3 0 14 -3.9661 3.14216 4
0 0 0 0.00 0.00 0
_exptl_absorpt_process_details
)
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
J. Appl. Cryst. 48 (2015) 3-10
)
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_max 0.7465
_exptl_absorpt_correction_T_min 0.5592
_exptl_special_details
)
The following wavelength and cell were deduced by SADABS from the
direction cosines etc. They are given here for emergency use only:
CELL 0.71042 8.534 18.134 9.117 90.041 105.166 89.946
)
;
_shelx_hkl_checksum 35328
_shelx_res_file
;
TITL GO_2_0m_a.res in P2(1)/n
GO_2_0m.res
created by SHELXL-2019/3 at 12:42:34 on 28-Jan-2024
REM Old TITL GO_2_0m in P2(1)/n
REM SHELXT solution in P2(1)/n: R1 0.135, Rweak 0.006, Alpha 0.023
REM 0.982 for 103 systematic absences, Orientation as input
REM Formula found by SHELXT: C11 N O3 F3 S
CELL 0.71073 8.5194 18.1257 9.0875 90.000 105.106 90.000
ZERR 4.000 0.0007 0.0013 0.0008 0.000 0.003 0.000
LATT 1
SYMM 1/2-X, 1/2+Y, 1/2-Z
SFAC C H N O F S
UNIT 44 64 4 12 12 4
OMIT 0 2 0
TEMP -123.150
SIZE 0.45 0.43 0.21
L.S. 10
BOND $H
ACTA
CONF
HTAB
HTAB N1 O1
EQIV $1 x+1/2, -y+3/2, z+1/2
HTAB N1 O2_$1
REM HTAB C7 O1
REM HTAB C7 F2
EQIV $2 1-x, 1-y, 1-z
HTAB C8 O1_$2
HTAB C8 O3_$2
EQIV $3 1/2-x, -1/2+y, 1/2-z
HTAB C8 O3_$3
EQIV $6 1+x, +y, 1+z
REM HTAB C9 F2_$6
EQIV $7 1/2+x, 3/2-y, 1/2+z
HTAB C9 O2_$7
REM EQIV $8 1/2+x, 3/2-y, 1/2+z
REM HTAB C10 F2_$8
REM EQIV $9 +x, +y, 1+z
REM HTAB C10 F1_$9
LIST 4
MPLA N1 C1 C10
MPLA 7 N1 C1 C2 C3 C4 C5 C6 C7 C8 C9
FMAP 2
PLAN 20
WGHT 0.066700 0.310800
FVAR 0.63388
S1 6 0.262541 0.708593 0.030632 11.00000 0.02667 0.03106 =
0.02113 0.00329 0.00846 0.00514
F1 5 0.061864 0.665032 -0.224098 11.00000 0.06650 0.11979 =
0.02427 0.00087 -0.00308 -0.02316
F2 5 -0.002596 0.628737 -0.023746 11.00000 0.03537 0.06346 =
0.05086 -0.00535 0.01548 -0.01114
F3 5 0.194548 0.577158 -0.087958 11.00000 0.05701 0.05322 =
0.10259 -0.03967 0.02403 -0.00222
O1 4 0.315396 0.672237 0.175593 11.00000 0.04516 0.05570 =
0.02456 0.01276 0.00218 -0.00769
O2 4 0.162987 0.772390 0.030493 11.00000 0.03963 0.03976 =
0.06468 -0.00291 0.01966 0.01211
O3 4 0.385368 0.717282 -0.049604 11.00000 0.03459 0.04909 =
0.03503 0.00451 0.01743 0.00311
N1 3 0.386721 0.641165 0.484248 11.00000 0.02622 0.02686 =
0.02119 -0.00131 0.00839 -0.00258
AFIX 23
H1A 2 0.358888 0.636006 0.381079 11.00000 -1.20000
H1B 2 0.493405 0.654345 0.513906 11.00000 -1.20000
AFIX 0
C1 1 0.366598 0.569493 0.553824 11.00000 0.02469 0.02446 =
0.01923 -0.00126 0.00952 0.00020
C2 1 0.242755 0.522447 0.475535 11.00000 0.02285 0.02801 =
0.01873 -0.00070 0.00725 0.00006
C3 1 0.219121 0.457015 0.547370 11.00000 0.02770 0.02684 =
0.02261 -0.00128 0.00922 -0.00155
AFIX 43
H3 2 0.136131 0.424047 0.496070 11.00000 -1.20000
AFIX 0
C4 1 0.313963 0.438466 0.692722 11.00000 0.02938 0.02582 =
0.02314 0.00144 0.01182 0.00434
C5 1 0.439191 0.486186 0.763333 11.00000 0.02751 0.03151 =
0.01902 -0.00007 0.00787 0.00405
AFIX 43
H5 2 0.507495 0.473066 0.860156 11.00000 -1.20000
AFIX 0
C6 1 0.467850 0.552379 0.697168 11.00000 0.02360 0.02998 =
0.01847 -0.00375 0.00757 0.00138
C7 1 0.138403 0.539925 0.318225 11.00000 0.02778 0.03362 =
0.02168 0.00274 0.00370 -0.00340
AFIX 137
H7A 2 0.204815 0.537779 0.245017 11.00000 -1.50000
H7B 2 0.092515 0.589532 0.317709 11.00000 -1.50000
H7C 2 0.050034 0.503828 0.289669 11.00000 -1.50000
AFIX 0
C8 1 0.278711 0.370214 0.772906 11.00000 0.03783 0.03065 =
0.02901 0.00693 0.01239 0.00300
AFIX 137
H8A 2 0.219874 0.334557 0.697413 11.00000 -1.50000
H8B 2 0.212107 0.383332 0.842138 11.00000 -1.50000
H8C 2 0.381199 0.348317 0.831371 11.00000 -1.50000
AFIX 0
C9 1 0.602795 0.602904 0.779778 11.00000 0.03021 0.03640 =
0.02375 -0.00456 0.00491 -0.00268
AFIX 137
H9A 2 0.673863 0.614143 0.713537 11.00000 -1.50000
H9B 2 0.666105 0.578630 0.872717 11.00000 -1.50000
H9C 2 0.556113 0.648773 0.806764 11.00000 -1.50000
AFIX 0
C10 1 0.286089 0.702062 0.526147 11.00000 0.04105 0.02638 =
0.03816 0.00048 0.01759 0.00432
AFIX 137
H10A 2 0.304250 0.747882 0.475748 11.00000 -1.50000
H10B 2 0.317801 0.709186 0.636870 11.00000 -1.50000
H10C 2 0.170738 0.688743 0.493086 11.00000 -1.50000
AFIX 0
C11 1 0.122133 0.641608 -0.082688 11.00000 0.03519 0.04858 =
0.02878 -0.00564 0.00875 0.00089
HKLF 4
REM GO_2_0m_a.res in P2(1)/n
REM wR2 = 0.1326, GooF = S = 1.033, Restrained GooF = 1.033 for all data
REM R1 = 0.0473 for 3572 Fo > 4sig(Fo) and 0.0813 for all 5186 data
REM 176 parameters refined using 0 restraints
END
WGHT 0.0669 0.3106
REM Instructions for potential hydrogen bonds
HTAB N1 O1
HTAB N1 O2_$1
REM Highest difference peak 0.418, deepest hole -0.559, 1-sigma level 0.066
Q1 1 0.1855 0.6702 -0.0284 11.00000 0.05 0.42
Q2 1 0.3121 0.5437 0.5051 11.00000 0.05 0.34
Q3 1 0.1247 0.7580 -0.0274 11.00000 0.05 0.34
Q4 1 0.2819 0.4528 0.6217 11.00000 0.05 0.31
Q5 1 0.3778 0.4653 0.7170 11.00000 0.05 0.30
Q6 1 0.4086 0.5677 0.6328 11.00000 0.05 0.28
Q7 1 0.2032 0.4967 0.5028 11.00000 0.05 0.27
Q8 1 0.4404 0.5231 0.7263 11.00000 0.05 0.27
Q9 1 0.1799 0.6023 -0.1586 11.00000 0.05 0.26
Q10 1 0.5243 0.5747 0.7400 11.00000 0.05 0.26
Q11 1 0.1867 0.5273 0.4088 11.00000 0.05 0.26
Q12 1 0.2568 0.4902 0.5204 11.00000 0.05 0.25
Q13 1 0.2294 0.5695 -0.0553 11.00000 0.05 0.24
Q14 1 0.2174 0.7512 0.0325 11.00000 0.05 0.23
Q15 1 0.3735 0.3302 0.7406 11.00000 0.05 0.23
Q16 1 0.1730 0.7925 0.0294 11.00000 0.05 0.23
Q17 1 0.4282 0.4049 0.6752 11.00000 0.05 0.22
Q18 1 0.3486 0.7477 -0.0237 11.00000 0.05 0.22
Q19 1 0.4932 0.7669 0.0024 11.00000 0.05 0.22
Q20 1 0.0249 0.6899 -0.1838 11.00000 0.05 0.22
;
_shelx_res_checksum 80373
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_calc_flag
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S S1 0.26254(4) 0.70859(2) 0.03063(4) 0.02587(10) Uani d 1 . .
F F1 0.06186(16) 0.66503(9) -0.22410(12) 0.0730(4) Uani d 1 . .
F F2 -0.00260(12) 0.62874(6) -0.02375(13) 0.0491(3) Uani d 1 . .
F F3 0.19455(15) 0.57716(7) -0.08796(18) 0.0703(4) Uani d 1 . .
O O1 0.31540(15) 0.67224(7) 0.17559(12) 0.0431(3) Uani d 1 . .
O O2 0.16299(15) 0.77239(7) 0.03049(17) 0.0469(3) Uani d 1 . .
O O3 0.38537(14) 0.71728(7) -0.04960(13) 0.0380(3) Uani d 1 . .
N N1 0.38672(14) 0.64116(6) 0.48425(12) 0.0243(2) Uani d 1 . .
H H1A 0.358888 0.636006 0.381079 0.029 Uiso calc 1 . .
H H1B 0.493405 0.654345 0.513906 0.029 Uiso calc 1 . .
C C1 0.36660(15) 0.56949(7) 0.55382(14) 0.0221(2) Uani d 1 . .
C C2 0.24275(15) 0.52245(7) 0.47553(14) 0.0229(2) Uani d 1 . .
C C3 0.21912(17) 0.45701(7) 0.54737(15) 0.0252(2) Uani d 1 . .
H H3 0.136131 0.424047 0.496070 0.030 Uiso calc 1 . .
C C4 0.31396(16) 0.43847(7) 0.69272(15) 0.0252(3) Uani d 1 . .
C C5 0.43919(16) 0.48619(8) 0.76333(14) 0.0257(3) Uani d 1 . .
H H5 0.507495 0.473066 0.860156 0.031 Uiso calc 1 . .
C C6 0.46785(15) 0.55238(7) 0.69717(14) 0.0236(2) Uani d 1 . .
C C7 0.13840(17) 0.53992(8) 0.31822(15) 0.0282(3) Uani d 1 . .
H H7A 0.204815 0.537779 0.245017 0.042 Uiso calc 1 . .
H H7B 0.092515 0.589532 0.317709 0.042 Uiso calc 1 . .
H H7C 0.050034 0.503828 0.289669 0.042 Uiso calc 1 . .
C C8 0.27871(19) 0.37021(8) 0.77291(17) 0.0318(3) Uani d 1 . .
H H8A 0.219874 0.334557 0.697413 0.048 Uiso calc 1 . .
H H8B 0.212107 0.383332 0.842138 0.048 Uiso calc 1 . .
H H8C 0.381199 0.348317 0.831371 0.048 Uiso calc 1 . .
C C9 0.60280(17) 0.60290(8) 0.77978(16) 0.0305(3) Uani d 1 . .
H H9A 0.673863 0.614143 0.713537 0.046 Uiso calc 1 . .
H H9B 0.666105 0.578630 0.872717 0.046 Uiso calc 1 . .
H H9C 0.556113 0.648773 0.806764 0.046 Uiso calc 1 . .
C C10 0.2861(2) 0.70206(8) 0.52615(18) 0.0338(3) Uani d 1 . .
H H10A 0.304250 0.747882 0.475748 0.051 Uiso calc 1 . .
H H10B 0.317801 0.709186 0.636870 0.051 Uiso calc 1 . .
H H10C 0.170738 0.688743 0.493086 0.051 Uiso calc 1 . .
C C11 0.1221(2) 0.64161(10) -0.08269(18) 0.0374(3) Uani d 1 . .
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
S1 0.02667(16) 0.03106(18) 0.02113(15) 0.00514(13) 0.00846(11) 0.00329(12)
F1 0.0665(8) 0.1198(12) 0.0243(5) -0.0232(8) -0.0031(5) 0.0009(6)
F2 0.0354(5) 0.0635(7) 0.0509(6) -0.0111(5) 0.0155(4) -0.0054(5)
F3 0.0570(7) 0.0532(7) 0.1026(11) -0.0022(6) 0.0240(7) -0.0397(7)
O1 0.0452(6) 0.0557(7) 0.0246(5) -0.0077(6) 0.0022(4) 0.0128(5)
O2 0.0396(6) 0.0398(6) 0.0647(9) 0.0121(5) 0.0197(6) -0.0029(6)
O3 0.0346(5) 0.0491(7) 0.0350(6) 0.0031(5) 0.0174(5) 0.0045(5)
N1 0.0262(5) 0.0269(5) 0.0212(5) -0.0026(4) 0.0084(4) -0.0013(4)
C1 0.0247(5) 0.0245(6) 0.0192(5) 0.0002(5) 0.0095(4) -0.0013(4)
C2 0.0228(5) 0.0280(6) 0.0187(5) 0.0001(5) 0.0072(4) -0.0007(4)
C3 0.0277(6) 0.0268(6) 0.0226(5) -0.0015(5) 0.0092(5) -0.0013(5)
C4 0.0294(6) 0.0258(6) 0.0231(6) 0.0043(5) 0.0118(5) 0.0014(5)
C5 0.0275(6) 0.0315(7) 0.0190(5) 0.0041(5) 0.0079(4) -0.0001(5)
C6 0.0236(5) 0.0300(6) 0.0185(5) 0.0014(5) 0.0076(4) -0.0037(4)
C7 0.0278(6) 0.0336(7) 0.0217(6) -0.0034(5) 0.0037(5) 0.0027(5)
C8 0.0378(7) 0.0307(7) 0.0290(7) 0.0030(6) 0.0124(6) 0.0069(5)
C9 0.0302(7) 0.0364(7) 0.0237(6) -0.0027(6) 0.0049(5) -0.0046(5)
C10 0.0411(8) 0.0264(7) 0.0382(8) 0.0043(6) 0.0176(6) 0.0005(6)
C11 0.0352(7) 0.0486(9) 0.0288(7) 0.0009(7) 0.0088(6) -0.0056(6)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 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
O3 S1 O2 . . 114.93(8) ?
O3 S1 O1 . . 114.93(7) ?
O2 S1 O1 . . 114.51(8) ?
O3 S1 C11 . . 104.16(7) ?
O2 S1 C11 . . 103.63(8) ?
O1 S1 C11 . . 102.43(7) ?
C1 N1 C10 . . 113.57(10) ?
C1 N1 H1A . . 108.9 ?
C10 N1 H1A . . 108.9 ?
C1 N1 H1B . . 108.9 ?
C10 N1 H1B . . 108.9 ?
H1A N1 H1B . . 107.7 ?
C6 C1 C2 . . 122.66(12) ?
C6 C1 N1 . . 118.88(11) ?
C2 C1 N1 . . 118.41(11) ?
C3 C2 C1 . . 117.56(12) ?
C3 C2 C7 . . 120.11(12) ?
C1 C2 C7 . . 122.32(12) ?
C2 C3 C4 . . 121.93(12) ?
C2 C3 H3 . . 119.0 ?
C4 C3 H3 . . 119.0 ?
C5 C4 C3 . . 118.07(12) ?
C5 C4 C8 . . 120.84(12) ?
C3 C4 C8 . . 121.06(13) ?
C6 C5 C4 . . 122.39(12) ?
C6 C5 H5 . . 118.8 ?
C4 C5 H5 . . 118.8 ?
C5 C6 C1 . . 117.33(12) ?
C5 C6 C9 . . 120.35(12) ?
C1 C6 C9 . . 122.33(12) ?
C2 C7 H7A . . 109.5 ?
C2 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
C2 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
C4 C8 H8A . . 109.5 ?
C4 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C4 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C6 C9 H9A . . 109.5 ?
C6 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C6 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
N1 C10 H10A . . 109.5 ?
N1 C10 H10B . . 109.5 ?
H10A C10 H10B . . 109.5 ?
N1 C10 H10C . . 109.5 ?
H10A C10 H10C . . 109.5 ?
H10B C10 H10C . . 109.5 ?
F1 C11 F3 . . 108.27(15) ?
F1 C11 F2 . . 107.40(14) ?
F3 C11 F2 . . 106.73(15) ?
F1 C11 S1 . . 111.49(13) ?
F3 C11 S1 . . 111.33(12) ?
F2 C11 S1 . . 111.41(11) ?
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
S1 O3 . 1.4315(11) ?
S1 O2 . 1.4339(12) ?
S1 O1 . 1.4364(11) ?
S1 C11 . 1.8230(17) ?
F1 C11 . 1.3234(19) ?
F2 C11 . 1.3293(19) ?
F3 C11 . 1.328(2) ?
N1 C1 . 1.4742(17) ?
N1 C10 . 1.5062(18) ?
N1 H1A . 0.9100 ?
N1 H1B . 0.9100 ?
C1 C6 . 1.3970(18) ?
C1 C2 . 1.3983(18) ?
C2 C3 . 1.3935(18) ?
C2 C7 . 1.5073(18) ?
C3 C4 . 1.3980(18) ?
C3 H3 . 0.9500 ?
C4 C5 . 1.393(2) ?
C4 C8 . 1.5052(19) ?
C5 C6 . 1.3918(19) ?
C5 H5 . 0.9500 ?
C6 C9 . 1.5080(19) ?
C7 H7A . 0.9800 ?
C7 H7B . 0.9800 ?
C7 H7C . 0.9800 ?
C8 H8A . 0.9800 ?
C8 H8B . 0.9800 ?
C8 H8C . 0.9800 ?
C9 H9A . 0.9800 ?
C9 H9B . 0.9800 ?
C9 H9C . 0.9800 ?
C10 H10A . 0.9800 ?
C10 H10B . 0.9800 ?
C10 H10C . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
N1 H1A O1 . 0.91 1.92 2.7687(16) 153.9 yes
N1 H1B O2 4_676 0.91 1.94 2.7669(16) 150.4 yes
C8 H8C O1 3_666 0.98 2.63 3.453(2) 141.9 yes
C8 H8C O3 3_666 0.98 2.69 3.6438(19) 164.0 yes
C8 H8A O3 2_545 0.98 2.55 3.504(2) 164.6 yes
C9 H9A O2 4_676 0.98 2.63 3.333(2) 128.7 yes
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C10 N1 C1 C6 . . . . -89.12(15) ?
C10 N1 C1 C2 . . . . 88.69(14) ?
C6 C1 C2 C3 . . . . 1.63(19) ?
N1 C1 C2 C3 . . . . -176.09(11) ?
C6 C1 C2 C7 . . . . -177.50(12) ?
N1 C1 C2 C7 . . . . 4.78(18) ?
C1 C2 C3 C4 . . . . 0.40(19) ?
C7 C2 C3 C4 . . . . 179.54(12) ?
C2 C3 C4 C5 . . . . -2.52(19) ?
C2 C3 C4 C8 . . . . 175.57(12) ?
C3 C4 C5 C6 . . . . 2.77(19) ?
C8 C4 C5 C6 . . . . -175.32(12) ?
C4 C5 C6 C1 . . . . -0.87(19) ?
C4 C5 C6 C9 . . . . 178.69(12) ?
C2 C1 C6 C5 . . . . -1.40(18) ?
N1 C1 C6 C5 . . . . 176.31(11) ?
C2 C1 C6 C9 . . . . 179.04(12) ?
N1 C1 C6 C9 . . . . -3.25(18) ?
O3 S1 C11 F1 . . . . -58.65(14) ?
O2 S1 C11 F1 . . . . 61.92(14) ?
O1 S1 C11 F1 . . . . -178.71(12) ?
O3 S1 C11 F3 . . . . 62.38(14) ?
O2 S1 C11 F3 . . . . -177.05(13) ?
O1 S1 C11 F3 . . . . -57.68(14) ?
O3 S1 C11 F2 . . . . -178.61(11) ?
O2 S1 C11 F2 . . . . -58.04(14) ?
O1 S1 C11 F2 . . . . 61.33(13) ?