#------------------------------------------------------------------------------
#$Date: 2008-01-26 17:25:03 +0000 (Sat, 26 Jan 2008) $
#$Revision: 20 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003288.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_2003288
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	475
_journal_page_last    	477
_publ_section_title
;
2-(p-Ethoxyphenyl)-5-hexyl-1,3-dithiane, C~18~H~28~OS~2~
;
_chemical_formula_sum    	'C18 H28 O S2'
_chemical_formula_weight    	324.54
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'
_symmetry_space_group_name_H-M    	'P 21/c'
_cell_length_a    	14.539(3)
_cell_length_b    	5.492(2)
_cell_length_c    	23.452(2)
_cell_angle_alpha    90
_cell_angle_beta    	98.12(1)
_cell_angle_gamma    90
_cell_volume    	1853.8(9)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.163
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	15.0
_cell_measurement_theta_max    	16.4
_exptl_absorpt_coefficient_mu    	0.273
_cell_measurement_temperature    	296
_exptl_crystal_description    	'rectangular'
_exptl_crystal_size_max    	0.3
_exptl_crystal_size_mid    	0.2
_exptl_crystal_size_min    	0.15
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	'synthesis'
_diffrn_measurement_device    	'Rigaku AFC-5R'
_diffrn_measurement_method    	'\w-2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	4876
_reflns_number_total    	4698
_reflns_number_observed    	1998
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.032
_diffrn_reflns_theta_max    	27.5
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	18
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	7
_diffrn_reflns_limit_l_min    	-30
_diffrn_reflns_limit_l_max    	30
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	150
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	3
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.044
_refine_ls_wR_factor_obs    	0.047
_refine_ls_goodness_of_fit_obs    	1.30
_refine_ls_number_reflns    	1998
_refine_ls_number_parameters    	303
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_shift/esd_max    	0.31
_refine_diff_density_max    	0.18
_refine_diff_density_min    	-0.17
_refine_ls_extinction_method    	'Zachariasen (1967)'
_refine_ls_extinction_coef    	0.1165E-5
_atom_type_scat_source    	'IntTabIV'
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)