#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:58:33 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202018 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/10/8101002.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_8101002
loop_
_publ_author_name
'Yao, Qingwei'
'Zheng, Chong'
'Li, Shoujian'
_publ_section_title
;
Crystal structure of (R,R)-N,N'-(2-oxo-1,3-propanediyl)-N,N'-bis
(trifluoromethylsulfonyl)-1,2-cyclohexanediamine, C₁₁H₁₄F₆N₂O₅S₂
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              338
_journal_page_last               340
_journal_volume                  216
_journal_year                    2001
_chemical_formula_sum            'C11 H14 F6 N2 O5 S2'
_chemical_formula_weight         432.36
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 92.44
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.36250(10)
_cell_length_b                   16.8205(2)
_cell_length_c                   15.8190(2)
_cell_measurement_temperature    173(2)
_cell_volume                     1691.43(4)
_diffrn_ambient_temperature      173(2)
_exptl_crystal_density_diffrn    1.698
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               8101002
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_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
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.19343(14) 1.02460(6) 0.38310(6) 0.0313(2) Uani 1 2 d . . .
S2 S 0.16528(16) 0.99609(6) 0.63187(6) 0.0340(2) Uani 1 2 d . . .
S1' S 0.35800(17) 0.72269(5) -0.13054(6) 0.0347(2) Uani 1 2 d . . .
S2' S 0.30594(13) 0.74015(5) 0.11933(6) 0.02881(19) Uani 1 2 d . . .
O1 O -0.2540(6) 1.18021(19) 0.4849(2) 0.0563(9) Uani 1 2 d . . .
O1' O 0.7801(5) 0.56608(18) -0.0017(3) 0.0561(9) Uani 1 2 d . . .
O11 O 0.2240(5) 1.10711(19) 0.3932(2) 0.0474(8) Uani 1 2 d . . .
O12 O 0.3469(4) 0.9678(2) 0.4112(2) 0.0462(8) Uani 1 2 d . . .
O21 O 0.2658(6) 1.0722(2) 0.6265(2) 0.0541(9) Uani 1 2 d . . .
O22 O 0.2671(4) 0.92500(18) 0.60864(18) 0.0382(6) Uani 1 2 d . . .
O11' O 0.3429(6) 0.63796(19) -0.1311(2) 0.0545(9) Uani 1 2 d . . .
O12' O 0.1876(4) 0.77239(19) -0.1088(2) 0.0421(7) Uani 1 2 d . . .
O21' O 0.2056(4) 0.66660(17) 0.0990(2) 0.0414(7) Uani 1 2 d . . .
O22' O 0.2114(4) 0.81358(17) 0.09595(18) 0.0348(6) Uani 1 2 d . . .
F11 F 0.0365(6) 1.0602(2) 0.23335(19) 0.0671(9) Uani 1 2 d . . .
F12 F 0.3605(6) 1.0248(2) 0.2362(2) 0.0739(10) Uani 1 2 d . . .
F13 F 0.1176(6) 0.93726(17) 0.24838(18) 0.0590(8) Uani 1 2 d . . .
F21 F 0.0272(6) 0.9181(2) 0.76166(18) 0.0654(9) Uani 1 2 d . . .
F22 F 0.3008(6) 0.9896(2) 0.78902(18) 0.0715(9) Uani 1 2 d . . .
F23 F 0.0009(6) 1.0458(2) 0.7701(2) 0.0796(12) Uani 1 2 d . . .
F11' F 0.4439(5) 0.82522(17) -0.24736(18) 0.0577(8) Uani 1 2 d . . .
F12' F 0.2320(8) 0.7320(3) -0.2876(2) 0.0963(14) Uani 1 2 d . . .
F13' F 0.5642(9) 0.7095(2) -0.2679(2) 0.1123(19) Uani 1 2 d . . .
F21' F 0.4244(5) 0.6766(2) 0.26423(19) 0.0651(9) Uani 1 2 d . . .
F22' F 0.1276(5) 0.7381(2) 0.2639(2) 0.0667(9) Uani 1 2 d . . .
F23' F 0.4156(6) 0.8043(2) 0.26595(18) 0.0644(9) Uani 1 2 d . . .
N1 N -0.0316(4) 0.99901(18) 0.41562(19) 0.0261(6) Uani 1 2 d . . .
N2 N -0.0668(5) 1.00015(17) 0.5881(2) 0.0288(6) Uani 1 2 d . . .
N1' N 0.5672(5) 0.74833(17) -0.0788(2) 0.0316(7) Uani 1 2 d . . .
N2' N 0.5466(4) 0.73881(18) 0.0940(2) 0.0285(6) Uani 1 2 d . . .
C1 C -0.2050(6) 1.1113(2) 0.4925(3) 0.0338(8) Uani 1 2 d . . .
C2 C -0.1955(5) 1.0594(2) 0.4136(3) 0.0315(8) Uani 1 2 d . . .
H2A H -0.3332 1.0327 0.4044 0.041 Uiso 1 2 calc R . .
H2B H -0.1751 1.0944 0.3643 0.041 Uiso 1 2 calc R . .
C3 C -0.0652(5) 0.92075(19) 0.4559(2) 0.0229(6) Uani 1 2 d . . .
H3 H 0.0758 0.8959 0.4678 0.030 Uiso 1 2 calc R . .
C4 C -0.1962(6) 0.8633(2) 0.4000(3) 0.0313(8) Uani 1 2 d . . .
H4A H -0.1238 0.8530 0.3469 0.041 Uiso 1 2 calc R . .
H4B H -0.3351 0.8872 0.3852 0.041 Uiso 1 2 calc R . .
C5 C -0.2255(7) 0.7850(2) 0.4479(3) 0.0418(10) Uani 1 2 d . . .
H5A H -0.3164 0.7490 0.4129 0.054 Uiso 1 2 calc R . .
H5B H -0.0871 0.7588 0.4573 0.054 Uiso 1 2 calc R . .
C6 C -0.3228(7) 0.7982(2) 0.5316(3) 0.0436(10) Uani 1 2 d . . .
H6A H -0.3355 0.7467 0.5612 0.057 Uiso 1 2 calc R . .
H6B H -0.4660 0.8204 0.5221 0.057 Uiso 1 2 calc R . .
C7 C -0.1900(7) 0.8554(2) 0.5872(3) 0.0402(10) Uani 1 2 d . . .
H7A H -0.2587 0.8644 0.6414 0.052 Uiso 1 2 calc R . .
H7B H -0.0493 0.8321 0.5999 0.052 Uiso 1 2 calc R . .
C8 C -0.1679(5) 0.9339(2) 0.5404(2) 0.0277(7) Uani 1 2 d . . .
H8 H -0.3147 0.9519 0.5258 0.036 Uiso 1 2 calc R . .
C9 C -0.1718(6) 1.0783(2) 0.5802(3) 0.0351(9) Uani 1 2 d . . .
H9A H -0.0878 1.1171 0.6143 0.046 Uiso 1 2 calc R . .
H9B H -0.3108 1.0740 0.6057 0.046 Uiso 1 2 calc R . .
C1' C 0.7251(6) 0.6339(2) 0.0051(3) 0.0408(10) Uani 1 2 d . . .
C2' C 0.7401(6) 0.6904(2) -0.0697(3) 0.0406(10) Uani 1 2 d . . .
H2'A H 0.8746 0.7199 -0.0636 0.053 Uiso 1 2 calc R . .
H2'B H 0.7436 0.6586 -0.1222 0.053 Uiso 1 2 calc R . .
C3' C 0.5824(5) 0.82558(19) -0.0323(2) 0.0277(7) Uani 1 2 d . . .
H3' H 0.4380 0.8490 -0.0318 0.036 Uiso 1 2 calc R . .
C4' C 0.7247(6) 0.8856(2) -0.0732(3) 0.0386(9) Uani 1 2 d . . .
H4'A H 0.6728 0.8964 -0.1320 0.050 Uiso 1 2 calc R . .
H4'B H 0.8694 0.8642 -0.0749 0.050 Uiso 1 2 calc R . .
C5' C 0.7249(7) 0.9625(2) -0.0212(3) 0.0443(11) Uani 1 2 d . . .
H5'A H 0.8214 1.0014 -0.0461 0.058 Uiso 1 2 calc R . .
H5'B H 0.5818 0.9856 -0.0238 0.058 Uiso 1 2 calc R . .
C6' C 0.7932(7) 0.9479(2) 0.0703(3) 0.0445(11) Uani 1 2 d . . .
H6'A H 0.7855 0.9984 0.1021 0.058 Uiso 1 2 calc R . .
H6'B H 0.9414 0.9298 0.0733 0.058 Uiso 1 2 calc R . .
C7' C 0.6553(7) 0.8854(2) 0.1118(3) 0.0387(9) Uani 1 2 d . . .
H7'A H 0.7107 0.8743 0.1700 0.050 Uiso 1 2 calc R . .
H7'B H 0.5098 0.9056 0.1150 0.050 Uiso 1 2 calc R . .
C8' C 0.6558(5) 0.8093(2) 0.0594(2) 0.0281(7) Uani 1 2 d . . .
H8' H 0.8070 0.7935 0.0570 0.037 Uiso 1 2 calc R . .
C9' C 0.6567(7) 0.6619(2) 0.0911(3) 0.0395(10) Uani 1 2 d . . .
H9'A H 0.5635 0.6207 0.1140 0.051 Uiso 1 2 calc R . .
H9'B H 0.7833 0.6650 0.1295 0.051 Uiso 1 2 calc R . .
C11 C 0.1735(8) 1.0110(3) 0.2678(3) 0.0460(11) Uani 1 2 d . . .
C21 C 0.1218(9) 0.9863(3) 0.7451(3) 0.0506(12) Uani 1 2 d . . .
C11' C 0.4036(10) 0.7479(3) -0.2404(3) 0.0574(13) Uani 1 2 d . . .
C21' C 0.3199(8) 0.7400(3) 0.2352(3) 0.0462(10) Uani 1 2 d . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 O11 1.410(3) . yes
S1 O12 1.424(3) . yes
S1 N1 1.601(3) . yes
S1 C11 1.838(5) . yes
S2 O22 1.416(3) . yes
S2 O21 1.436(3) . yes
S2 N2 1.606(3) . yes
S2 C21 1.832(4) . yes
S1' O12' 1.423(3) . yes
S1' O11' 1.428(3) . yes
S1' N1' 1.592(3) . yes
S1' C11' 1.824(5) . yes
S2' O22' 1.416(3) . yes
S2' O21' 1.423(3) . yes
S2' N2' 1.599(3) . yes
S2' C21' 1.831(5) . yes
O1 C1 1.204(5) . ?
O1' C1' 1.200(5) . ?
F11 C11 1.304(6) . ?
F12 C11 1.330(6) . ?
F13 C11 1.323(5) . ?
F21 C21 1.326(6) . ?
F22 C21 1.310(6) . ?
F23 C21 1.332(6) . ?
F11' C11' 1.330(6) . ?
F12' C11' 1.324(7) . ?
F13' C11' 1.301(7) . ?
F21' C21' 1.327(5) . ?
F22' C21' 1.323(6) . ?
F23' C21' 1.325(6) . ?
N1 C2 1.456(4) . ?
N1 C3 1.482(4) . ?
N2 C9 1.477(5) . ?
N2 C8 1.478(4) . ?
N1' C2' 1.471(5) . ?
N1' C3' 1.495(4) . ?
N2' C9' 1.473(5) . ?
N2' C8' 1.490(5) . ?
C1 C9 1.502(6) . ?
C1 C2 1.527(6) . ?
C3 C8 1.529(5) . ?
C3 C4 1.532(5) . ?
C4 C5 1.535(5) . ?
C5 C6 1.503(7) . ?
C6 C7 1.532(6) . ?
C7 C8 1.523(5) . ?
C1' C9' 1.520(7) . ?
C1' C2' 1.523(6) . ?
C3' C4' 1.519(5) . ?
C3' C8' 1.530(5) . ?
C4' C5' 1.533(6) . ?
C5' C6' 1.513(7) . ?
C6' C7' 1.535(6) . ?
C7' C8' 1.525(5) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9201597
