#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003288.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_2003288
loop_
_publ_author_name
'Miyake, M.'
'Haramoto, Y.'
_publ_section_title
;
 2-(p-Ethoxyphenyl)-5-hexyl-1,3-dithiane, C₁₈H₂₈OS₂
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              475
_journal_page_last               477
_journal_paper_doi               10.1107/S0108270194007584
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        synthesis
_chemical_formula_sum            'C18 H28 O S2'
_chemical_formula_weight         324.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.12(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.539(3)
_cell_length_b                   5.492(2)
_cell_length_c                   23.452(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      16.4
_cell_measurement_theta_min      15.0
_cell_volume                     1853.8(8)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            4876
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.273
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.163
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       0.1165E-5
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.30
_refine_ls_number_parameters     303
_refine_ls_number_reflns         1998
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.31
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fₒ²/σ²(Fₒ²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.047
_reflns_number_observed          1998
_reflns_number_total             4698
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            oh1059.cif
_cod_data_source_block           oh1059a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(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 =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1853.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2003288
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,1/2-y,1/2+z
-x,-y,-z
-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
S(1) .60188(6) .2083(2) .77467(4) 4.55(4)
S(2) .72092(6) -.0318(2) .87412(4) 5.22(5)
O(1) .9516(2) -.1215(5) .6534(1) 5.5(1)
C(1) 1.0677(4) .005(2) .5999(2) 7.5(3)
C(2) 1.0170(3) .070(1) .6491(2) 5.4(2)
C(3) .8884(2) -.0947(7) .6911(1) 4.1(2)
C(4) .8218(3) -.2745(8) .6891(2) 4.8(2)
C(5) .7539(2) -.2626(7) .7245(2) 4.3(2)
C(6) .7506(2) -.0718(6) .7624(1) 3.8(1)
C(7) .8192(3) .1040(7) .7645(2) 4.8(2)
C(8) .8881(2) .0943(8) .7289(2) 4.7(2)
C(9) .6736(2) -.0514(7) .7988(1) 4.1(2)
C(10) .5162(2) .1966(9) .8233(2) 4.4(2)
C(11) .5537(2) .2103(7) .8869(1) 3.8(1)
C(12) .6149(3) -.0064(8) .9060(2) 4.8(2)
C(13) .4736(3) .2245(8) .9229(2) 4.6(2)
C(14) .4150(3) .4529(7) .9154(2) 4.6(2)
C(15) .3349(3) .4554(7) .9507(2) 4.7(2)
C(16) .2756(3) .6803(7) .9439(2) 4.6(2)
C(17) .1956(3) .6782(8) .9793(2) 5.2(2)
C(18) .1416(4) .910(1) .9767(2) 6.2(2)
H(1) 1.105(3) -.144(9) .608(2) 9(2)
H(2) 1.024(3) -.025(8) .562(2) 9(1)
H(3) 1.105(3) .120(8) .593(2) 8(1)
H(4) .985(2) .233(7) .643(2) 6(1)
H(5) 1.059(2) .082(7) .685(2) 6(1)
H(6) .822(2) -.401(7) .664(2) 7(1)
H(7) .710(2) -.388(6) .723(1) 5.0(8)
H(8) .818(2) .238(6) .788(1) 5.3(9)
H(9) .932(2) .220(6) .731(1) 5.4(9)
H(10) .639(2) -.190(6) .796(1) 3.9(7)
H(11) .478(2) .335(6) .813(1) 4.6(8)
H(12) .480(2) .051(6) .816(1) 5.1(9)
H(13) .588(2) .352(6) .891(1) 3.3(7)
H(14) .580(2) -.157(7) .895(2) 6(1)
H(15) .637(2) -.013(6) .947(2) 6(1)
H(16) .434(2) .093(6) .912(1) 4.2(8)
H(17) .499(2) .212(7) .965(2) 7(1)
H(18) .452(2) .594(6) .926(1) 4.6(8)
H(19) .394(2) .488(6) .877(2) 6(1)
H(20) .360(2) .413(6) .990(1) 5.3(9)
H(21) .299(2) .309(6) .942(1) 5.0(9)
H(22) .251(2) .705(6) .903(1) 5.6(9)
H(23) .316(2) .825(6) .955(1) 4.9(8)
H(24) .223(2) .646(7) 1.020(2) 6(1)
H(25) .156(3) .528(8) .965(2) 8(1)
H(26) .179(2) 1.053(7) .993(1) 6(1)
H(27) .093(3) .912(7) .997(2) 7(1)
H(28) .116(3) .971(9) .936(2) 11(2)
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(9) S(1) C(10) 101.1(2) yes
C(2) O(1) C(3) 118.6(3) yes
O(1) C(3) C(4) 115.7(3) yes
C(4) C(3) C(8) 120.0(3) yes
C(4) C(5) C(6) 121.2(4) yes
C(5) C(6) C(9) 121.3(3) yes
C(6) C(7) C(8) 121.9(4) yes
S(1) C(9) S(2) 112.5(2) yes
S(2) C(9) C(6) 110.3(2) yes
C(10) C(11) C(12) 111.5(3) yes
C(12) C(11) C(13) 109.7(3) yes
C(11) C(13) C(14) 115.9(3) yes
C(14) C(15) C(16) 114.9(3) yes
C(16) C(17) C(18) 114.1(4) yes
C(9) S(2) C(12) 100.3(2) yes
O(1) C(2) C(1) 106.4(4) yes
O(1) C(3) C(8) 124.3(3) yes
C(3) C(4) C(5) 120.3(4) yes
C(5) C(6) C(7) 117.5(3) yes
C(7) C(6) C(9) 121.2(3) yes
C(3) C(8) C(7) 119.1(4) yes
S(1) C(9) C(6) 108.8(2) yes
S(1) C(10) C(11) 115.8(2) yes
C(10) C(11) C(13) 110.3(3) yes
S(2) C(12) C(11) 115.9(3) yes
C(13) C(14) C(15) 114.0(3) yes
C(15) C(16) C(17) 114.0(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S(1) S(2) 3.0060(10) yes
S(1) C(10) 1.805(4) yes
S(2) C(12) 1.811(4) yes
O(1) C(3) 1.371(4) yes
C(3) C(4) 1.379(5) yes
C(4) C(5) 1.376(5) yes
C(6) C(7) 1.384(5) yes
C(7) C(8) 1.392(5) yes
C(11) C(12) 1.515(5) yes
C(13) C(14) 1.512(5) yes
C(15) C(16) 1.502(5) yes
C(17) C(18) 1.491(6) yes
S(1) C(9) 1.809(4) yes
S(2) C(9) 1.806(4) yes
O(1) C(2) 1.433(5) yes
C(1) C(2) 1.499(6) yes
C(3) C(8) 1.365(5) yes
C(5) C(6) 1.380(4) yes
C(6) C(9) 1.505(4) yes
C(10) C(11) 1.516(5) yes
C(11) C(13) 1.534(4) yes
C(14) C(15) 1.522(5) yes
C(16) C(17) 1.523(5) yes
C(1) H(1) 0.99(5) no
C(1) H(2) 1.02(4) no
C(1) H(3) 0.86(4) no
C(2) H(4) 1.01(4) no
C(2) H(5) 0.98(3) no
C(4) H(6) 0.91(4) no
C(5) H(7) 0.94(3) no
C(7) H(8) 0.92(3) no
C(8) H(9) 0.94(3) no
C(9) H(10) 0.91(3) no
C(10) H(11) 0.96(3) no
C(10) H(12) 0.96(3) no
C(11) H(13) 0.92(3) no
C(12) H(14) 0.98(4) no
C(12) H(15) 0.98(3) no
C(13) H(16) 0.93(3) no
C(13) H(17) 1.01(4) no
C(14) H(18) 0.96(3) no
C(14) H(19) 0.93(3) no
C(15) H(20) 0.97(3) no
C(15) H(21) 0.97(3) no
C(16) H(22) 0.99(3) no
C(16) H(23) 1.01(3) no
C(17) H(24) 0.99(3) no
C(17) H(25) 1.03(4) no
C(18) H(26) 1.00(4) no
C(18) H(27) 0.90(3) no
C(18) H(28) 1.04(5) no
