#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002103.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_2002103
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 168
_journal_page_last 171
loop_
_publ_author_name
'Noreland, J.'
'Olovsson, G.'
'Olovsson, I.'
_chemical_formula_moiety 'C14 H16 S4 1+,As1 F6 1-'
_chemical_formula_sum 'C14 H16 As1 F6 S4'
_chemical_formula_weight 501.43
_symmetry_cell_setting triclinic
_symmetry_space_group_name_H-M 'P -1'
_symmetry_space_group_name_Hall '-P 1'
_cell_length_a 12.458(2)
_cell_length_b 11.4680(10)
_cell_length_c 7.1050(10)
_cell_angle_alpha 94.610(10)
_cell_angle_beta 100.040(10)
_cell_angle_gamma 112.240(10)
_cell_volume 913.3(3)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 16.5
_cell_measurement_theta_max 19.5
_cell_measurement_temperature 296
_exptl_crystal_description 'Needle'
_exptl_crystal_colour 'Black; greenish  black metallic lustre'
_exptl_crystal_size_max 0.22
_exptl_crystal_size_mid 0.11
_exptl_crystal_size_min 0.08
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.823
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 2.35
_exptl_absorpt_correction_type 'empirical'
_exptl_absorpt_correction_T_min 0.836
_exptl_absorpt_correction_T_max 0.952
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71069
_diffrn_measurement_device 'Rigaku AFC-6R four-circle'
_diffrn_measurement_method '\w/2\q'
_diffrn_reflns_number 11063
_diffrn_reflns_av_R_equivalents ?
_diffrn_reflns_theta_max 30
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min -16
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_l_min -9
_diffrn_reflns_limit_l_max 9
_diffrn_standards_number 6
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 3
_reflns_number_total 10610
_reflns_number_observed 5487
_reflns_observed_criterion F^2^>\s(F^2^)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_obs 0.069
_refine_ls_wR_factor_obs 0.076
_refine_ls_goodness_of_fit_obs 1.84
_refine_ls_number_reflns 5487
_refine_ls_number_parameters 337
_refine_ls_hydrogen_treatment ?
_refine_ls_weighting_scheme '[\s~c~^2^(F~o~^2^) + (0.030F~o~^2^)^2^]^-1^'
_refine_ls_shift/esd_max 0.006
_refine_diff_density_max 2.0
_refine_diff_density_min -0.82
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'International Tables (1974, Vol.IV)'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
As .05093(4) .24527(4) .53284(7) .0475(3) ?
S1 .58603(8) .24910(8) .34756(15) .0438(6) ?
S2 .32644(8) .11471(8) .16685(15) .0437(6) ?
S3 .26833(8) .77845(8) .07563(17) .0491(6) ?
S4 .53728(8) .91124(8) .18947(15) .0443(6) ?
F1A -.014(2) .133(2) .335(3) .120(12) 0.443(16)
F1B -.0380(16) .1603(18) .325(2) .137(10) 0.557(16)
F2A .1186(16) .3573(14) .731(2) .107(10) 0.443(16)
F2B .1424(16) .3332(16) .741(2) .166(11) 0.557(16)
F3A .1807(11) .300(2) .475(3) .132(12) 0.443(16)
F3B .1405(13) .3335(10) .3943(18) .107(8) 0.557(16)
F4A -.0802(10) .1951(18) .597(2) .138(12) 0.443(16)
F4B -.0390(13) .1567(10) .662(2) .131(9) 0.557(16)
F5A .0122(12) .3668(9) .454(2) .131(9) 0.443(16)
F5B -.0219(14) .3272(16) .517(2) .219(15) 0.557(16)
F6A .0911(16) .1320(11) .632(2) .140(10) 0.443(16)
F6B .1273(14) .1621(15) .539(3) .191(14) 0.557(16)
C1 .5626(3) .4755(3) .2855(5) .034(2) ?
C2 .5106(3) .3443(3) .2694(5) .032(2) ?
C3 .3858(3) .2798(3) .1861(5) .032(2) ?
C4 .3177(3) .3488(3) .1275(5) .036(2) ?
C5 .3008(3) .5538(3) .0959(5) .035(2) ?
C6 .3505(3) .6841(3) .1178(5) .032(2) ?
C7 .4784(3) .7485(3) .1863(5) .029(2) ?
C8 .5466(3) .6798(3) .2410(5) .034(2) ?
C9 .4940(3) .5461(3) .2249(5) .030(2) ?
C10 .3702(3) .4822(3) .1473(5) .031(2) ?
C11 .7374(4) .3603(4) .4280(7) .049(3) ?
C12 .1697(4) .0638(4) .0777(8) .058(3) ?
C13 .1169(4) .6645(4) .0154(8) .057(3) ?
C14 .6861(4) .9708(4) .3326(7) .054(3) ?
H1 .6569 .5254 .3451 .022(4) ?
H2 .2236 .2986 .0662 .022(4) ?
H3 .2063 .5038 .0380 .022(4) ?
H4 .6413 .7298 .2968 .022(4) ?
H5 .7923 .3101 .4769 .064(7) ?
H6 .7670 .4078 .3099 .064(7) ?
H7 .7443 .4302 .5460 .064(7) ?
H8 .1337 .1048 .1798 .077(8) ?
H9 .1534 .0949 -.0599 .077(8) ?
H10 .1273 -.0390 .0592 .077(8) ?
H11 .0583 .7137 -.0085 .061(7) ?
H12 .1026 .5998 -.1146 .061(7) ?
H13 .0987 .6111 .1329 .061(7) ?
H14 .6838 .9745 .4842 .074(7) ?
H15 .7282 .9082 .2947 .074(7) ?
H16 .7358 1.0654 .3053 .074(7) ?