#------------------------------------------------------------------------------
#$Date: 2011-03-31 13:48:06 +0200 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003386.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_2003386
_publ_section_title
;
Five 3,3'-Bridged 2,2'-Dithiophenes
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              690
_journal_page_last               697
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source
;
chemical synthesis (Sannicol\`o, 1994).
;
_chemical_formula_sum            'C9 H6 S2'
_chemical_formula_weight         178.266
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 98.40(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.653(1)
_cell_length_b                   11.233(1)
_cell_length_c                   11.388(1)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      14.6
_cell_measurement_theta_min      8.1
_cell_measurement_wavelength     0.70930
_cell_volume                     1601.2(3)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3126
_diffrn_reflns_theta_max         26
_diffrn_standards_decay_%        negligible
_diffrn_standards_interval_time  360
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_crystal_colour            'colourless: became yellowish'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description
;
crystal sealed in Lindemann glass capillary to prevent sublimation
;
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.22
_refine_diff_density_min         >-0.22
_refine_ls_extinction_coef       3.9(2)x10^-6^
_refine_ls_extinction_method     'Stout & Jensen (1968)'
_refine_ls_goodness_of_fit_obs   1.951
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     248
_refine_ls_number_reflns         2274
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         .04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
'w = 2F~o~Lp/[\s^2^(I~o~) + (0.02I~o~)^2^]^1/2^'
_refine_ls_wR_factor_obs         0.035
_reflns_number_observed          2274
_reflns_number_total             3126
_reflns_observed_criterion       'I~o~ > 2\s(I~o~)'
_[local]_cod_cif_authors_sg_H-M  'P 21/c'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value 'room temperature' was changed
to '295(2)' - the room/ambient temperature average [293;298] in
Kelvins(K) was taken.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2003386
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
S1a 0.0699(3) -0.0063(3) 0.0178(3) 0.0442(3) 0.0071(3) 0.0568(3)
S7a 0.0475(2) -0.0068(2) 0.0007(3) 0.0577(3) -0.0025(3) 0.0491(3)
C2a 0.064(1) -0.016(1) 0.024(1) 0.044(1) -0.008(1) 0.072(1)
C3a 0.050(1) -0.010(1) 0.013(1) 0.053(1) -0.014(1) 0.057(1)
C4a 0.046(1) -0.0036(9) 0.0126(8) 0.040(1) -0.0061(9) 0.044(1)
C5a 0.047(1) -0.0005(9) 0.0132(8) 0.035(1) -0.0013(9) 0.041(1)
C6a 0.040(1) 0.0007(9) 0.0096(8) 0.038(1) -0.0039(9) 0.041(1)
C8a 0.043(1) -0.012(1) 0.012(1) 0.049(1) -0.004(1) 0.065(1)
C9a 0.055(1) -0.006(1) 0.0163(9) 0.047(1) 0.004(1) 0.051(1)
C10a 0.046(1) -0.0022(9) 0.0113(8) 0.041(1) -0.0016(9) 0.039(1)
C11a 0.053(1) -0.006(1) 0.0061(9) 0.055(1) -0.002(1) 0.039(1)
S1b 0.0470(3) -0.0058(2) 0.0004(3) 0.0531(3) 0.0159(3) 0.0534(3)
S7b 0.0561(3) 0.0060(3) -0.0005(3) 0.0479(3) 0.0098(3) 0.0534(3)
C2b 0.054(1) 0.005(1) 0.001(1) 0.050(1) 0.010(1) 0.044(1)
C3b 0.045(1) 0.006(1) 0.0010(9) 0.051(1) -0.005(1) 0.039(1)
C4b 0.045(1) 0.0010(9) 0.0068(8) 0.042(1) -0.0061(9) 0.037(1)
C5b 0.044(1) 0.0001(9) 0.0068(8) 0.038(1) 0.0014(9) 0.038(1)
C6b 0.048(1) 0.0028(9) 0.0060(9) 0.038(1) -0.0004(9) 0.039(1)
C8b 0.079(1) 0.011(1) 0.014(1) 0.041(1) 0.009(1) 0.049(1)
C9b 0.070(1) -0.003(1) 0.017(1) 0.042(1) 0.004(1) 0.055(1)
C10b 0.056(1) -0.002(1) 0.0135(9) 0.038(1) -0.0006(9) 0.045(1)
C11b 0.051(1) -0.010(1) 0.007(1) 0.047(1) -0.004(1) 0.053(1)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1a 0.31929(5) 0.02325(5) 0.45912(5) 0.0561(2)
S7a 0.53241(4) 0.29049(5) 0.46326(5) 0.0520(2)
C2a 0.2170(2) -0.0230(2) 0.3515(2) 0.0587(7)
C3a 0.2103(2) 0.0417(2) 0.2512(2) 0.0527(7)
C4a 0.2892(2) 0.1315(2) 0.2590(2) 0.0425(6)
C5a 0.3540(2) 0.1320(2) 0.3668(2) 0.0403(6)
C6a 0.4322(2) 0.2257(2) 0.3669(2) 0.0392(6)
C8a 0.5531(2) 0.3937(2) 0.3575(2) 0.0519(7)
C9a 0.4867(2) 0.3789(2) 0.2542(2) 0.0502(7)
C10a 0.4160(2) 0.2828(2) 0.2595(2) 0.0417(7)
C11a 0.3221(2) 0.2285(2) 0.1806(2) 0.0492(6)
S1b 0.06874(4) 0.41533(5) 0.28951(5) 0.0519(2)
S7b -0.00778(5) 0.65612(5) 0.02972(5) 0.0533(2)
C2b 0.1848(2) 0.3933(2) 0.3878(2) 0.0499(7)
C3b 0.2621(2) 0.4730(2) 0.3734(2) 0.0457(7)
C4b 0.2282(2) 0.5550(2) 0.2825(2) 0.0412(6)
C5b 0.1257(2) 0.5349(2) 0.2285(2) 0.0400(6)
C6b 0.0974(2) 0.6221(2) 0.1369(2) 0.0419(6)
C8b 0.0634(2) 0.7729(2) -0.0190(2) 0.0556(7)
C9b 0.1624(2) 0.7837(2) 0.0435(2) 0.0547(7)
C10b 0.1826(2) 0.6968(2) 0.1331(2) 0.0455(6)
C11b 0.2741(2) 0.6614(2) 0.2270(2) 0.0504(7)
H2a 0.1770(20) -0.0830(20) 0.3720(20) 0.0911(90)
H3a 0.1630(20) 0.0300(20) 0.1870(20) 0.0660(74)
H8a 0.5980(10) 0.4450(20) 0.3730(20) 0.0708(79)
H9a 0.4890(20) 0.4260(20) 0.1900(20) 0.0988(95)
H111a 0.3430(20) 0.2010(20) 0.1080(20) 0.0771(81)
H112a 0.2650(20) 0.2810(20) 0.1640(20) 0.0734(79)
H2b 0.1870(20) 0.3310(20) 0.4340(20) 0.0795(81)
H3b 0.3330(10) 0.4710(20) 0.4170(20) 0.0512(64)
H8b 0.0330(20) 0.8160(20) -0.0790(20) 0.0789(81)
H9b 0.2120(20) 0.8420(20) 0.0240(20) 0.0979(92)
H111b 0.3400(20) 0.6340(20) 0.1890(20) 0.0847(86)
H112b 0.2910(20) 0.7220(20) 0.2840(20) 0.0702(75)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
S Sulphur
;International Tables for X-ray Crystallography (1974, Vol. IV,
Tables 2.2A, 2.3.1 and 2.2C)
;
0.110 0.124