10,11-Dihydrodiindeno[1,2-b:2',1'-d]thiophene
Coles, Simon J.; Hursthouse, Michael B.; Skabara, Peter J.; Afonina, Irina; Kanibolotsky, Alexander; Crystal Structure Report Archive  (2008) 604–; doi:

data_1519915
_publ_section_title
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 10,11-Dihydrodiindeno[1,2-b:2',1'-d]thiophene
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_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              604
_journal_year                    2008
_chemical_formula_sum            'C18 H12 S'
_chemical_formula_weight         260.34
_space_group_IT_number           62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   8.3358(6)
_cell_length_b                   26.3096(17)
_cell_length_c                   5.6923(3)
_cell_measurement_temperature    120(2)
_cell_volume                     1248.39(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0643
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            7885
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.9976
_exptl_absorpt_correction_T_min  0.9404
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.913
_refine_diff_density_min         -0.336
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         1461
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0780
_refine_ls_R_factor_gt           0.0629
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+2.4881P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1449
_refine_ls_wR_factor_ref         0.1586
_reflns_number_gt                1201
_reflns_number_total             1461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-604.cif
_cod_data_source_block           2007src1375
_cod_depositor_comments
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Citation :
Coles, Simon J. and Hursthouse, Michael B. and Skabara, Peter J. and 
Afonina, Irina and Kanibolotsky, Alexander (2008) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/604)

More at:
http://ecrystals.chem.soton.ac.uk/604/
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_cod_database_code               1519915