#------------------------------------------------------------------------------
#$Date: 2017-11-26 05:31:57 +0200 (Sun, 26 Nov 2017) $
#$Revision: 203582 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/00/4000043.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_4000043
loop_
_publ_author_name
'Benincori, T.'
'Consonni, V.'
'Gramatica, P.'
'Pilati, T.'
'Rizzo, S.'
'Sannicolo\', F.'
'Todeschini, R''
'Zotti, G.'
_publ_section_title
;
 Steric Control of Conductivity in Highly Conjugated Polythiophenes
;
_journal_coden_ASTM              CMATEX
_journal_issue                   5
_journal_name_full               'Chemistry of Materials'
_journal_page_first              1665
_journal_page_last               1673
_journal_paper_doi               10.1021/cm0009118
_journal_volume                  13
_journal_year                    2001
_chemical_formula_sum            'C18 H18 S2'
_chemical_formula_weight         298.44
_chemical_melting_point_C        205
_chemical_name_systematic
;
 4-(9-bicyclo[3.3.1]nonanylidene)cyclopenta[2,1-b:3,4-b']dithiophene
;
_space_group_IT_number           96
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4nw 2abw'
_symmetry_space_group_name_H-M   'P 43 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6898(9)
_cell_length_b                   10.6898(9)
_cell_length_c                   12.9090(13)
_cell_measurement_reflns_used    35
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.64
_cell_measurement_theta_min      4.26
_cell_volume                     1475.1(2)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2θ/ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1638
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        4.24
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            gold-yellow
_exptl_crystal_density_diffrn    1.344
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.16
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.22(16)
_refine_ls_extinction_coef       0.0084(21)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.061
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1302
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_obs          0.0422
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0300P)²+0.3002P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0976
_refine_ls_wR_factor_obs         0.0853
_reflns_number_observed          998
_reflns_number_total             1302
_reflns_observed_criterion       >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.3002P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+0.3002P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P4(3)2(1)2
_cod_database_code               4000043
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'y, x, -z'
'-y+1/2, x+1/2, z+3/4'
'y+1/2, -x+1/2, z+1/4'
'-x+1/2, y+1/2, -z+3/4'
'x+1/2, -y+1/2, -z+1/4'
'-y, -x, -z+1/2'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0544(6) 0.0597(6) 0.0819(7) 0.0118(6) 0.0307(6) 0.0160(5)
C2 0.051(2) 0.051(2) 0.045(2) -0.004(2) 0.019(2) -0.006(2)
C3 0.046(2) 0.038(2) 0.038(2) 0.000(2) 0.005(2) -0.0034(15)
C4 0.037(2) 0.0339(15) 0.0316(15) -0.0044(14) 0.0017(14) -0.0022(14)
C5 0.040(2) 0.044(2) 0.048(2) 0.001(2) 0.010(2) 0.0055(15)
C11 0.0325(13) 0.0325(13) 0.036(2) -0.0011(13) -0.0011(13) -0.006(2)
C12 0.0392(15) 0.0392(15) 0.040(3) 0.0030(15) 0.0030(15) 0.000(2)
C13 0.047(2) 0.047(2) 0.057(2) 0.018(2) 0.018(2) 0.010(2)
C14 0.059(2) 0.087(3) 0.064(3) 0.030(3) 0.002(2) 0.015(2)
C15 0.048(2) 0.111(4) 0.084(3) 0.031(3) 0.000(2) 0.015(3)
C16 0.073(3) 0.043(2) 0.090(3) 0.018(2) 0.020(3) 0.006(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
S1 S 0.40342(9) -0.20632(9) 0.64757(9) 0.0653(4) Uani 1 d . .
C2 C 0.3764(3) -0.0663(3) 0.5864(3) 0.0491(9) Uani 1 d . .
C3 C 0.2664(3) -0.0138(3) 0.6141(3) 0.0405(8) Uani 1 d . .
C4 C 0.1981(3) -0.0875(3) 0.6860(2) 0.0342(7) Uani 1 d . .
C5 C 0.2629(3) -0.1948(3) 0.7109(2) 0.0440(8) Uani 1 d . .
C11 C 0.0824(3) -0.0824(3) 0.7500 0.0336(9) Uani 1 d S .
C12 C -0.0061(3) 0.0061(3) 0.7500 0.0394(11) Uani 1 d S .
C13 C -0.0162(3) 0.1105(3) 0.6716(3) 0.0502(9) Uani 1 d . .
C14 C -0.1406(4) 0.0927(5) 0.6123(3) 0.0703(13) Uani 1 d . .
C15 C -0.2556(4) 0.0842(6) 0.6808(4) 0.0810(15) Uani 1 d . .
C16 C 0.0005(4) 0.2357(4) 0.7254(4) 0.0688(12) Uani 1 d . .
H2 H 0.4388(34) -0.0427(33) 0.5371(27) 0.063(11) Uiso 1 d . .
H3 H 0.2407(27) 0.0626(29) 0.5900(24) 0.039(9) Uiso 1 d . .
H13 H 0.0556(26) 0.1067(25) 0.6223(21) 0.036(8) Uiso 1 d . .
H141 H -0.1238(42) 0.0138(45) 0.5675(36) 0.094(16) Uiso 1 d . .
H142 H -0.1542(45) 0.1597(45) 0.5660(39) 0.110(18) Uiso 1 d . .
H151 H -0.2859(37) 0.1723(35) 0.7028(29) 0.070(13) Uiso 1 d . .
H152 H -0.3252(42) 0.0548(40) 0.6380(32) 0.098(16) Uiso 1 d . .
H161 H -0.0078(34) 0.3025(38) 0.6799(29) 0.068(12) Uiso 1 d . .
H162 H 0.0934(37) 0.2425(31) 0.7510(26) 0.060(11) Uiso 1 d . .
