#------------------------------------------------------------------------------
#$Date: 2012-01-04 10:47:25 +0100 (Wed, 04 Jan 2012) $
#$Revision: 31984 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/33/2003390.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_2003390
_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            'C14 H16 O3 S2'
_chemical_formula_weight         296.40
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.46(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.999(1)
_cell_length_b                   12.060(2)
_cell_length_c                   14.930(2)
_cell_measurement_radiation      'Mo K\a'
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.9
_cell_measurement_theta_min      9.8
_cell_measurement_wavelength     0.70930
_cell_volume                     1406.34(35)
_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       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2842
_diffrn_reflns_theta_max         26.0
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  360
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    0.3629
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.3999
_exptl_crystal_description
;
prism
;
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.40
_refine_diff_density_min         >-0.40
_refine_ls_extinction_coef       1.4(2)x10^-7^
_refine_ls_extinction_method     'Stout & Jensen (1968) '
_refine_ls_goodness_of_fit_obs   2.024
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     237
_refine_ls_number_reflns         2087
_refine_ls_R_factor_obs          0.035
_refine_ls_shift/esd_max         0.24
_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         0.046
_reflns_number_observed          2087
_reflns_number_total             2842
_reflns_observed_criterion       'I~o~ > 2\s(I~o~)'
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_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               2003390
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
S1 0.0494(2) -0.0040(3) 0.0157(2) 0.0453(3) 0.0088(3) 0.0505(2)
S7 0.0538(3) -0.0107(3) 0.0060(2) 0.0547(3) -0.0103(3) 0.0492(3)
O12 0.0437(7) -0.0051(7) 0.0110(6) 0.059(1) 0.0000(8) 0.0543(8)
O15 0.0759(9) 0.0115(9) 0.0264(7) 0.059(1) 0.0058(8) 0.0651(9)
O18 0.0602(9) -0.0215(8) -0.0007(7) 0.0597(9) 0.0152(8) 0.0481(8)
C2 0.047(1) 0.002(1) 0.0160(8) 0.065(1) 0.006(1) 0.042(1)
C3 0.044(1) 0.004(1) 0.0086(8) 0.048(1) -0.003(1) 0.038(1)
C4 0.0360(9) 0.0021(9) 0.0067(7) 0.042(1) 0.0019(9) 0.0332(9)
C5 0.0350(9) 0.0011(9) 0.0066(7) 0.042(1) 0.0054(9) 0.0361(9)
C6 0.045(1) -0.001(1) 0.0068(8) 0.035(1) -0.0001(9) 0.038(1)
C8 0.082(2) -0.012(1) 0.011(1) 0.051(1) -0.012(1) 0.042(1)
C9 0.073(1) 0.001(1) 0.0249(9) 0.048(1) -0.004(1) 0.048(1)
C10 0.050(1) 0.002(1) 0.0134(8) 0.039(1) 0.0028(9) 0.043(1)
C11 0.047(1) 0.006(1) 0.0126(9) 0.065(2) 0.007(1) 0.049(1)
C13 0.041(1) 0.002(1) 0.012(1) 0.067(2) -0.010(1) 0.087(2)
C14 0.050(1) 0.011(1) -0.002(1) 0.067(2) -0.008(1) 0.078(2)
C16 0.050(1) -0.004(1) 0.020(1) 0.049(1) 0.003(1) 0.068(1)
C17 0.050(1) -0.003(1) 0.014(1) 0.045(1) 0.010(1) 0.061(1)
C19 0.059(1) -0.003(1) 0.0051(9) 0.041(1) 0.003(1) 0.039(1)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
S1 -0.22770(7) 0.12441(5) 0.20634(4) 0.0477(2)
S7 -0.30744(8) 0.12454(5) -0.03069(4) 0.0534(2)
O12 0.2434(2) 0.2946(1) 0.01204(9) 0.0523(5)
O15 0.3168(2) 0.5138(1) 0.0878(1) 0.0648(5)
O18 0.0479(2) 0.4812(1) 0.1920(1) 0.0579(5)
C2 -0.2132(3) 0.2227(2) 0.2900(1) 0.0503(7)
C3 -0.1534(3) 0.3194(2) 0.2653(1) 0.0437(6)
C4 -0.1168(2) 0.3169(2) 0.1752(1) 0.0372(6)
C5 -0.1485(2) 0.2147(2) 0.1357(1) 0.0378(6)
C6 -0.1302(3) 0.1759(2) 0.0451(1) 0.0397(7)
C8 -0.1906(3) 0.0975(2) -0.1113(2) 0.0587(8)
C9 -0.0258(3) 0.1249(2) -0.0814(2) 0.0548(8)
C10 0.0125(3) 0.1700(2) 0.0089(1) 0.0435(6)
C11 0.1884(3) 0.2032(2) 0.0578(1) 0.0535(8)
C13 0.4098(3) 0.3358(2) 0.0540(2) 0.0650(9)
C14 0.4060(3) 0.4169(3) 0.1267(2) 0.0673(9)
C16 0.2793(3) 0.5872(2) 0.1543(2) 0.0544(8)
C17 0.0943(3) 0.5850(2) 0.1578(2) 0.0521(7)
C19 -0.0651(3) 0.4171(2) 0.1288(1) 0.0470(7)
H2 -0.2430(30) 0.2070(20) 0.3460(10) 0.172(19)
H3 -0.1350(20) 0.3830(20) 0.3020(10) 0.117(16)
H8 -0.2440(30) 0.0680(20) -0.1670(10) 0.192(20)
H9 0.0550(30) 0.1150(20) -0.1150(10) 0.206(22)
H111 0.1890(20) 0.2230(20) 0.1210(10) 0.174(20)
H112 0.2630(30) 0.1460(20) 0.0590(10) 0.210(23)
H131 0.4830(30) 0.2730(20) 0.0830(20) 0.265(25)
H132 0.4590(40) 0.3960(30) 0.0120(20) 0.424(39)
H141 0.3280(30) 0.3710(20) 0.1720(20) 0.331(32)
H142 0.5300(30) 0.4380(20) 0.1580(20) 0.264(26)
H161 0.3580(30) 0.5710(20) 0.2170(10) 0.208(22)
H162 0.3140(30) 0.6630(20) 0.1400(10) 0.223(23)
H171 0.0760(30) 0.6420(20) 0.2020(10) 0.208(22)
H172 0.0280(30) 0.6010(20) 0.0980(20) 0.221(23)
H191 -0.1640(30) 0.4630(20) 0.1000(20) 0.235(23)
H192 -0.0040(30) 0.3960(20) 0.0770(20) 0.263(25)
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