#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003352.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_2003352
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	697
_journal_page_last    	700
_publ_section_title
;
Preparation and Structural Characterization of the Charge-Transfer Complex
(12[ane]S~4~.I~2~)~\\infty~ (12[ane]S~4~ = 1,4,7,10-Tetrathiacyclododecane)
;
_chemical_formula_moiety    	'C8 H16 S4 , I2'
_chemical_formula_sum    	'C8 H16 I2 S4'
_chemical_formula_weight    	494.3
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_[local]_cod_cif_authors_sg_H-M  'P 21/a'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2-y,z'
    '-x,-y,-z'
    '1/2-x,1/2+y,-z'
_cell_length_a    	9.475(1)
_cell_length_b    	8.570(1)
_cell_length_c    	9.194(1)
_cell_angle_alpha    	90
_cell_angle_beta    	97.430(9)
_cell_angle_gamma    	90
_cell_volume    	740.3
_cell_formula_units_Z    	2
_exptl_crystal_density_diffrn    	2.217
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	"MoK\a"
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	11
_exptl_absorpt_coefficient_mu    	4.72
_cell_measurement_temperature    	293
_exptl_crystal_description    	'small almost-square plates'
_exptl_crystal_size_max    	0.24
_exptl_crystal_size_mid    	0.21
_exptl_crystal_size_min    	0.05
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'very dark brown'
_chemical_compound_source    	'recrystallized from CH~2~Cl~2~'
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w-\q'
_exptl_absorpt_correction_type    	'empirical'
_exptl_absorpt_correction_T_min    	0.82
_exptl_absorpt_correction_T_max    	1.00
_diffrn_reflns_number    	1119
_reflns_number_total    	961
_reflns_number_observed    	750
_reflns_observed_criterion    	I>2\s(I)
_diffrn_reflns_av_R_equivalents    	0.047
_diffrn_reflns_theta_max    	22.5
_diffrn_reflns_limit_h_min    	-10
_diffrn_reflns_limit_h_max    	10
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	9
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	9
_diffrn_standards_number    	2
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	166
_diffrn_standards_decay_%    	-14.8
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.047
_refine_ls_wR_factor_obs    	0.061
_refine_ls_goodness_of_fit_obs    	0.66
_refine_ls_number_reflns    	'863 [I>\s(I)]'
_refine_ls_number_parameters    	90
_refine_ls_hydrogen_treatment    	'refU'
_refine_ls_weighting_scheme    	'1/[\s^2^(F)+0.002F^2^]'
_refine_ls_shift/esd_max    	0.017
_refine_diff_density_max    	0.57
_refine_diff_density_min    	-1.07
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_occupancy
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    S(1) 1 .4705(3) .0832(3) .1645(3) .059(1)
    C(2) 0.85(3) .4799(13) -.1141(14) .2498(15) .053(5)
    C(3) 0.85(3) .6200(13) -.1559(17) .3271(14) .063(5)
    C(2x) 0.15(3) .587(5) -.035(6) .266(5) .019(16)
    C(3x) 0.15(3) .498(5) -.199(6) .324(6) .018(16)
    S(4) 1 .6128(3) -.3310(3) .4319(3) .056(1)
    C(5) 0.65(3) .5221(16) -.268(2) .5863(19) .058(7)
    C(6) 0.65(3) .6240(18) -.189(2) .696(2) .060(7)
    C(5x) 0.35(3) .644(3) -.220(3) .614(3) .029(8)
    C(6x) 0.35(3) .494(3) -.201(3) .673(3) .032(9)
    I(7) 1 .14402(8) .01665(9) .03457(8) .0654(3)
    H(2)a 0.85(3) .4545 -.1914 .1722 .113(56)
    H(2)b 0.85(3) .4107 -.1184 .3202 .073(39)
    H(3)a 0.85(3) .6864 -.1711 .2550 .156(80)
    H(3)b 0.85(3) .6538 -.0705 .3935 .077(43)
    H(5)a 0.65(3) .4834 -.3593 .6317 .128(85)
    H(5)b 0.65(3) .4444 -.1968 .5504 .008(25)
    H(6)a 0.65(3) .6902 -.2652 .7462 .011(25)
    H(6)b 0.65(3) .6773 -.1119 .6460 .038(35)
_cod_database_code 2003352