#------------------------------------------------------------------------------
#$Date: 2018-02-05 16:43:04 +0200 (Mon, 05 Feb 2018) $
#$Revision: 206191 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/13/2001351.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_2001351
loop_
_publ_author_name
'Chênevert, R.'
'Gagnon, R.'
'Bélanger-Gariépy, F.'
_publ_section_title
;
 18-Crown-6--bis(methyl 10-camphorsulfonate) (1/2)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1796
_journal_page_last               1799
_journal_paper_doi               10.1107/S0108270192012794
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         '(C12 H24 O6 )(C11 H18 S1 O4 )2'
_chemical_formula_sum            'C34 H60 O14 S2'
_chemical_formula_weight         756.96
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source
; Cromer & Mann (1968) for non-H atoms; Stewart, Davidson &
Simpson (1965) for H atoms.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.05(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.764(3)
_cell_length_b                   18.692(8)
_cell_length_c                   13.775(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    243
_cell_measurement_theta_max      10.25
_cell_measurement_theta_min      9
_cell_volume                     1968.4(14)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3854
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.17
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.277
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.53
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       0.29(5)
_refine_ls_goodness_of_fit_obs   2.31
_refine_ls_number_parameters     461
_refine_ls_number_reflns         2661
_refine_ls_R_factor_obs          0.054
_refine_ls_shift/esd_max         <0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ)+0.0002(Fₒ)²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.059
_reflns_number_observed          2661
_reflns_number_total             3575
_reflns_observed_criterion       >3sigma(I)
_cod_data_source_file            cd1024.cif
_cod_data_source_block           cd1024_structure_1_of_1
_cod_depositor_comments
;
 Marking atoms 'O(31X)', 'O(32X)', 'O(33X)' and 'O(31Y)', 'O(32Y)', 'O(33Y)'
 and 'O(31Z)', 'O(32Z)', 'O(33Z)' as belonging to disorder groups '1', '2'
 and '3' with the occupancies of '0.4', '0.4' and '0.2' respectively after
 consulting the original publication.

 Antanas Vaitkus,
 2018-02-05

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+0.0002(F~o~)^2^]'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F~o~)+0.0002(F~o~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2001351
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_disorder_group
O(1) .2875(5) .2815(2) .3749(3) 1 .
C(2) .4117(9) .2888(3) .4646(4) 1 .
C(3) .5760(8) .3168(3) .4420(4) 1 .
O(4) .5522(5) .3886(2) .4090(3) 1 .
C(5) .7031(8) .4165(4) .3796(4) 1 .
C(6) .6637(7) .4882(3) .3323(5) 1 .
O(7) .5578(5) .4781(2) .2368(3) 1 .
C(8) .5209(8) .5436(3) .1852(5) 1 .
C(9) .4062(8) .5300(4) .0901(5) 1 .
O(10) .2407(5) .5079(2) .1066(3) 1 .
C(11) .1176(9) .5014(4) .0192(4) 1 .
C(12) -.0496(8) .4738(4) .0434(4) 1 .
O(13) -.0271(5) .4021(2) .0765(3) 1 .
C(14) -.1812(8) .3723(4) .1018(4) 1 .
C(15) -.1395(7) .3005(4) .1497(4) 1 .
O(16) -.0361(5) .3099(2) .2440(3) 1 .
C(17) .0098(8) .2436(4) .2905(4) 1 .
C(18) .1212(9) .2553(4) .3886(4) 1 .
S(20) .2184(2) .55720(10) .48540(10) 1 .
O(21) .0985(5) .5151(3) .4038(3) 1 .
O(22) .1113(6) .6033(3) .5288(3) 1 .
O(23) .3557(6) .5915(3) .4401(3) 1 .
O(24) .4523(7) .3803(2) .6851(3) 1 .
C(21m) .1665(8) .4692(4) .3328(4) 1 .
C(20) .3111(8) .4907(3) .5665(5) 1 .
C(21) .4648(7) .5077(3) .6483(4) 1 .
C(22) .4997(9) .4401(3) .7110(4) 1 .
C(23) .6054(12) .4621(4) .8084(5) 1 .
C(24) .6350(10) .5414(4) .7894(5) 1 .
C(25) .7586(9) .5446(4) .7129(7) 1 .
C(26) .6469(9) .5198(4) .6198(5) 1 .
C(27) .4616(8) .5651(3) .7292(4) 1 .
C(28) .4665(9) .6426(3) .6943(5) 1 .
C(29) .3037(10) .5570(4) .7803(5) 1 .
S(30) .3261(2) .23950(10) .00650(10) 1 .
O(31X) .2808(11) .2565(5) .1164(6) 0.4 1
O(32X) .4762(12) .2599(5) -.0129(7) 0.4 1
O(33X) .2753(13) .1581(6) .0033(7) 0.4 1
O(31Y) .3363(13) .2605(6) .1129(7) 0.4 2
O(32Y) .4434(18) .1957(8) -.0205(10) 0.4 2
O(33Y) .4599(15) .3024(6) -.0291(8) 0.4 2
O(31Z) .436(3) .2856(14) .0924(17) 0.2 3
O(32Z) .199(4) .1978(16) .062(2) 0.2 3
O(33Z) .3641(19) .1684(8) -.0007(10) 0.2 3
O(34) .0970(7) .3991(2) -.1931(4) 1 .
C(31m) .3542(8) .3294(4) .1545(4) 1 .
C(30) .1441(10) .2765(4) -.0628(5) 1 .
C(31) .1125(7) .2697(3) -.1742(4) 1 .
C(32) .0675(9) .3402(3) -.2268(4) 1 .
C(33) -.0249(13) .3226(4) -.3292(5) 1 .
C(34) -.0312(10) .2420(4) -.3275(5) 1 .
C(35) .1555(11) .2148(4) -.3285(5) 1 .
C(36) .2550(8) .2369(4) -.2265(4) 1 .
C(37) -.0520(8) .2259(3) -.2185(5) 1 .
C(38) -.0395(10) .1455(4) -.1949(6) 1 .
C(39) -.2200(10) .2540(5) -.1926(8) 1 .
H(20A) .344 .453 .528 1 .
H(20B) .220 .472 .597 1 .
H(21A) .204 .501 .287 1 .
H(21B) .067 .446 .297 1 .
H(21C) .254 .439 .368 1 .
H(23A) .546 .454 .862 1 .
H(23B) .711 .435 .824 1 .
H(24) .676 .569 .847 1 .
H(25A) .860 .515 .728 1 .
H(25B) .804 .591 .705 1 .
H(26A) .640 .554 .568 1 .
H(26B) .689 .478 .593 1 .
H(28A) .551 .645 .652 1 .
H(28B) .503 .673 .749 1 .
H(28C) .353 .652 .659 1 .
H(29A) .209 .577 .735 1 .
H(29B) .320 .5909 .834 1 .
H(29C) .289 .508 .794 1 .
H(30A) -.855 .326 -.048 1 .
H(30B) -.957 .260 -.039 1 .
H(33A) -1.139 .343 -.343 1 .
H(33B) -.969 .341 -.380 1 .
H(34) -1.118 .220 -.376 1 .
H(35A) -.843 .164 -.338 1 .
H(35B) -.796 .235 -.381 1 .
H(36A) -.691 .196 -.192 1 .
H(36B) -.652 .269 -.232 1 .
H(38A) -.938 .127 -.215 1 .
H(38B) -1.135 .121 -.233 1 .
H(38C) -1.036 .143 -.126 1 .
H(39A) -1.311 .220 -.213 1 .
H(39B) -1.260 .293 -.234 1 .
H(39C) -1.202 .264 -.124 1 .
H(2A) .366 .322 .506 1 .
H(2B) .428 .244 .499 1 .
H(3A) .611 .288 .393 1 .
H(3B) .664 .314 .499 1 .
H(5A) .794 .420 .435 1 .
H(5B) .745 .385 .335 1 .
H(6A) .769 .512 .325 1 .
H(6B) .605 .518 .373 1 .
H(8A) .465 .576 .223 1 .
H(8B) .628 .566 .177 1 .
H(9A) .458 .493 .058 1 .
H(9B) .400 .570 .047 1 .
H(11A) .100 .546 -.014 1 .
H(11B) .158 .469 -.025 1 .
H(12A) -.142 .477 -.012 1 .
H(12B) -.082 .503 .094 1 .
H(14A) -.222 .403 .148 1 .
H(14B) -.268 .368 .044 1 .
H(15A) -.078 .272 .110 1 .
H(15B) -.245 .276 .155 1 .
H(17A) -.091 .217 .298 1 .
H(17B) .074 .216 .251 1 .
H(18A) .136 .212 .425 1 .
H(18B) .067 .289 .425 1 .
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
C(2) O(1) C(18) 114.0(4) yes
O(1) C(2) C(3) 109.3(5) yes
C(2) C(3) O(4) 109.7(5) yes
C(3) O(4) C(5) 112.0(4) yes
O(4) C(5) C(6) 109.8(5) yes
C(5) C(6) O(7) 108.8(5) yes
C(6) O(7) C(8) 112.3(4) yes
O(7) C(8) C(9) 109.6(5) yes
C(8) C(9) O(10) 109.6(5) yes
C(9) O(10) C(11) 113.1(4) yes
O(10) C(11) C(12) 109.1(5) yes
C(11) C(12) O(13) 109.7(5) yes
C(12) O(13) C(14) 112.9(5) yes
O(13) C(14) C(15) 109.4(5) yes
C(14) C(15) O(16) 109.7(5) yes
C(15) O(16) C(17) 111.5(5) yes
O(16) C(17) C(18) 110.1(5) yes
O(1) C(18) C(17) 109.1(5) yes
O(21) S(20) O(22) 107.3(3) yes
O(21) S(20) O(23) 107.6(3) yes
O(21) S(20) C(20) 103.4(3) yes
O(22) S(20) O(23) 116.2(3) yes
O(22) S(20) C(20) 112.0(3) yes
O(23) S(20) C(20) 109.5(3) yes
S(20) O(21) C(21m) 122.8(4) yes
S(20) C(20) C(21) 120.5(4) yes
C(20) C(21) C(22) 106.5(5) yes
C(20) C(21) C(26) 118.3(5) yes
C(20) C(21) C(27) 124.5(5) yes
C(22) C(21) C(26) 100.6(5) yes
C(22) C(21) C(27) 100.9(4) yes
C(26) C(21) C(27) 102.2(5) yes
O(24) C(22) C(21) 125.6(5) yes
O(24) C(22) C(23) 127.3(6) yes
C(21) C(22) C(23) 107.1(5) yes
C(22) C(23) C(24) 100.7(5) yes
C(23) C(24) C(25) 106.5(6) yes
C(23) C(24) C(27) 103.3(6) yes
C(25) C(24) C(27) 102.3(5) yes
C(24) C(25) C(26) 103.7(6) yes
C(21) C(26) C(25) 104.3(6) yes
C(21) C(27) C(24) 93.9(4) yes
C(21) C(27) C(28) 115.2(5) yes
C(21) C(27) C(29) 112.3(5) yes
C(24) C(27) C(28) 112.2(5) yes
C(24) C(27) C(29) 115.3(5) yes
C(28) C(27) C(29) 107.7(5) yes
O(31X) S(30) O(32X) 118.5(5) yes
O(31X) S(30) O(33X) 96.9(5) yes
O(31X) S(30) C(30) 98.4(4) yes
O(32X) S(30) O(33X) 120.7(6) yes
O(32X) S(30) C(30) 116.8(5) yes
O(33X) S(30) C(30) 101.4(5) yes
O(31Y) S(30) O(32Y) 120.9(7) yes
O(31Y) S(30) O(33Y) 99.7(6) yes
O(31Y) S(30) C(30) 109.6(5) yes
O(32Y) S(30) O(33Y) 82.1(8) yes
O(32Y) S(30) C(30) 129.5(6) yes
O(33Y) S(30) C(30) 92.6(5) yes
O(31Z) S(30) O(32Z) 102.2(14) yes
O(31Z) S(30) O(33Z) 119.1(11) yes
O(31Z) S(30) C(30) 118.8(10) yes
O(32Z) S(30) O(33Z) 73.4(13) yes
O(32Z) S(30) C(30) 86.6(11) yes
O(33Z) S(30) C(30) 121.4(6) yes
S(30) O(31X) C(31m) 111.1(6) yes
S(30) O(31Y) C(31m) 128.4(8) yes
S(30) O(31Z) C(31m) 121.7(17) yes
S(30) C(30) C(31) 120.2(5) yes
C(30) C(31) C(32) 113.2(5) yes
C(30) C(31) C(36) 120.1(5) yes
C(30) C(31) C(37) 114.8(5) yes
C(32) C(31) C(36) 104.3(5) yes
C(32) C(31) C(37) 99.5(4) yes
C(36) C(31) C(37) 102.4(4) yes
O(34) C(32) C(31) 126.8(5) yes
O(34) C(32) C(33) 126.2(6) yes
C(31) C(32) C(33) 106.9(5) yes
C(32) C(33) C(34) 102.4(5) yes
C(33) C(34) C(35) 107.3(7) yes
C(33) C(34) C(37) 102.5(5) yes
C(35) C(34) C(37) 101.6(5) yes
C(34) C(35) C(36) 103.1(5) yes
C(31) C(36) C(35) 104.2(5) yes
C(31) C(37) C(34) 93.5(5) yes
C(31) C(37) C(38) 114.6(5) yes
C(31) C(37) C(39) 114.3(6) yes
C(34) C(37) C(38) 112.1(5) yes
C(34) C(37) C(39) 113.5(6) yes
C(38) C(37) C(39) 108.4(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
O(1) C(2) 1.435(7) yes
O(1) C(18) 1.423(8) yes
C(2) C(3) 1.462(10) yes
C(3) O(4) 1.420(7) yes
O(4) C(5) 1.405(7) yes
C(5) C(6) 1.498(9) yes
C(6) O(7) 1.438(7) yes
O(7) C(8) 1.419(7) yes
C(8) C(9) 1.471(9) yes
C(9) O(10) 1.406(7) yes
O(10) C(11) 1.405(7) yes
C(11) C(12) 1.488(10) yes
C(12) O(13) 1.417(8) yes
O(13) C(14) 1.418(8) yes
C(14) C(15) 1.505(9) yes
C(15) O(16) 1.413(7) yes
O(16) C(17) 1.411(8) yes
C(17) C(18) 1.488(8) yes
S(20) O(21) 1.544(4) yes
S(20) O(22) 1.401(4) yes
S(20) O(23) 1.473(5) yes
S(20) C(20) 1.741(6) yes
O(21) C(21m) 1.467(8) yes
O(24) C(22) 1.211(8) yes
C(20) C(21) 1.525(8) yes
C(21) C(22) 1.528(8) yes
C(21) C(26) 1.548(9) yes
C(21) C(27) 1.549(8) yes
C(22) C(23) 1.503(9) yes
C(23) C(24) 1.531(10) yes
C(24) C(25) 1.545(12) yes
C(24) C(27) 1.518(9) yes
C(25) C(26) 1.491(10) yes
C(27) C(28) 1.530(9) yes
C(27) C(29) 1.524(9) yes
S(30) O(31X) 1.644(8) yes
S(30) O(32X) 1.298(10) yes
S(30) O(33X) 1.569(11) yes
S(30) O(31Y) 1.506(10) yes
S(30) O(32Y) 1.325(15) yes
S(30) O(33Y) 1.698(12) yes
S(30) O(31Z) 1.59(3) yes
S(30) O(32Z) 1.56(3) yes
S(30) O(33Z) 1.367(15) yes
S(30) C(30) 1.707(7) yes
O(31X) C(31m) 1.534(11) yes
O(31Y) C(31m) 1.406(12) yes
O(31Z) C(31m) 1.41(3) yes
O(34) C(32) 1.201(8) yes
C(30) C(31) 1.517(8) yes
C(31) C(32) 1.515(8) yes
C(31) C(36) 1.548(8) yes
C(31) C(37) 1.550(8) yes
C(32) C(33) 1.503(9) yes
C(33) C(34) 1.509(10) yes
C(34) C(35) 1.538(11) yes
C(34) C(37) 1.566(10) yes
C(35) C(36) 1.538(9) yes
C(37) C(38) 1.537(9) yes
C(37) C(39) 1.506(10) yes
