#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003289.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_2003289
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	406
_journal_page_last    	408
_publ_section_title
;
New Crystal Data for [Hg(SC~2~H~5~)~2~]
;
_chemical_formula_sum            'C4 H10 Hg S2'
_[local]_cod_chemical_formula_sum_orig 'C4 H10 Hg1 S2'
_chemical_formula_weight    	322.8
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,-y,1/2+z'
    '-x,-y,-z'
    '-x,y,1/2-z'
    '1/2+x,1/2+y,z'
    '1/2+x,1/2-y,1/2+z'
    '1/2-x,1/2-y,-z'
    '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'C 1 2/c 1'
_cell_length_a    	7.342(2)
_cell_length_b    	4.702(2)
_cell_length_c    	23.131(6)
_cell_angle_alpha    	90
_cell_angle_beta    	101.83(1)
_cell_angle_gamma    	90
_cell_volume    	781.5(3)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	2.74
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.7107
_cell_measurement_reflns_used    	18
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	13
_exptl_absorpt_coefficient_mu    	20.09
_cell_measurement_temperature    	294(1)
_exptl_crystal_description    	'Diamond-shaped tabular'
_exptl_crystal_size_max    	0.2
_exptl_crystal_size_mid    	0.19
_exptl_crystal_size_min    	0.08
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'Colourless'
_chemical_compound_source
; Slow evaporation of an ethanolic solution
;
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\q/2\q'
_exptl_absorpt_correction_type    	'analytical (de Meulenaer & Tompa, 1965)'
_exptl_absorpt_correction_T_min    	0.036
_exptl_absorpt_correction_T_max    	0.216
_diffrn_reflns_number    	1359
_reflns_number_total    	1132
_reflns_number_observed    	1029
_reflns_observed_criterion    	I>=3\s(I)
_diffrn_reflns_av_R_equivalents    	0.017
_diffrn_reflns_theta_max    	30
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	10
_diffrn_reflns_limit_k_min    	-6
_diffrn_reflns_limit_k_max    	0
_diffrn_reflns_limit_l_min    	-32
_diffrn_reflns_limit_l_max    	32
_diffrn_standards_number    	1
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	33.33
_diffrn_standards_decay_%
;decrease from 1.00 to 0.80
;
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.017
_refine_ls_wR_factor_obs    	0.031
_refine_ls_goodness_of_fit_obs    	1.22
_refine_ls_number_reflns    	1029
_refine_ls_number_parameters    	33
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'w=1/\s^2^(F~o~)'
_refine_ls_shift/esd_max    	0.98
_refine_diff_density_max    	0.56
_refine_diff_density_min    	-2.28
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    Hg .5000 .4589(1) .2500 .0458(1)
    S .7899(2) .4436(3) .3151(1) .0484(4)
    C1 .7505(8) .2223(14) .3766(2) .0614(17)
    C2 .8921(11) .2764(23) .4313(3) .0912(28)
    H1C1 .7564 .0176 .3656 .0614(17)
    H2C1 .6247 .2660 .3846 .0614(17)
    H1C2 .8661 .1514 .4639 .0912(28)
    H2C2 1.0187 .2313 .4241 .0912(28)
    H3C2 .8870 .4797 .4431 .0912(28)
_cod_database_code 2003289