1,3,4,6,7,9-Hexamethylbenzo[1,2-c:3,4-c′:5,6-c′′]trithiophene: a twisted heteroarene
Wu, Yao-Ting; Tai, Chia-Cheng; Lin, Wei-Chih; Baldridge, Kim K.; Organic & Biomolecular Chemistry 7 (2009) 2748–2755; doi:10.1039/b902517k

data_7150658
_publ_section_title
;
 1,3,4,6,7,9-Hexamethylbenzo[1,2-c:3,4-c&#x2032;:5,6-c&#x2032;&#x2032;]trithiophene:
 a twisted heteroarene
;
_journal_issue                   13
_journal_name_full               'Organic &amp; Biomolecular Chemistry'
_journal_page_first              2748
_journal_page_last               2755
_journal_paper_doi               10.1039/b902517k
_journal_volume                  7
_journal_year                    2009
_chemical_formula_sum            'C18 H18 S3'
_chemical_formula_weight         330.50
_chemical_name_common
1,3,4,6,7,9-Hexamethylbenzo(1,2-c:3,4-c':5,6-c'')trithiophene
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.392(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.700(3)
_cell_length_b                   8.1002(11)
_cell_length_c                   19.248(3)
_cell_measurement_reflns_used    3384
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.5
_cell_volume                     3217.9(8)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Bruker Shelxtl'
_computing_publication_material  'Bruker Shelxtl'
_computing_structure_refinement  'Shelxtl-97 (Sheldrick, 2000)'
_computing_structure_solution    'Shelxtl-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0578
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11538
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         1.97
_exptl_absorpt_coefficient_mu    0.451
_exptl_absorpt_correction_T_max  0.94998
_exptl_absorpt_correction_T_min  0.76765
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            COlorless
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       Lump
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.208
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     196
_refine_ls_number_reflns         4013
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0643P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1058
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                2848
_reflns_number_total             4013
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b902517k.txt
_cod_data_source_block           08jl16m
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_cell_volume        3217.9(7)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7150658