Triphenyleno[1,12-bcd:4,5-b′c′d′:8,9-b″c″d″]trithiophene: the first bowl-shaped heteroaromatic
Imamura, Koichi; Takimiya, Kazuo; Otsubo, Tetsuo; Aso, Yoshio; Chemical Communications  (1999) 1859–; doi:10.1039/a905860e

data_7110660
_publ_section_title
;
 Triphenyleno[1,12-bcd:4,5-b&#x2032;c&#x2032;d&#x2032;:8,9-b&#x2033;c&#x2033;d&#x2033;]trithiophene:
 the first bowl-shaped heteroaromatic
;
_journal_issue                   18
_journal_name_full               'Chemical Communications'
_journal_page_first              1859
_journal_paper_doi               10.1039/a905860e
_journal_year                    1999
_chemical_formula_analytical     'C18 H6 S3 '
_chemical_formula_moiety         'C18 H6 S3 '
_chemical_formula_sum            'C18 H6 S3'
_chemical_formula_weight         318.43
_chemical_melting_point_gt       573.15
_space_group_IT_number           184
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      184
_symmetry_space_group_name_Hall  'P 6 -2c'
_symmetry_space_group_name_H-M   'P 6 c c'
_audit_creation_date             'Thu Jul 15 12:30:44 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            14
_cell_length_a                   26.121(7)
_cell_length_b                   26.121(7)
_cell_length_c                   7.433(3)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      7.1
_cell_measurement_theta_min      3.6
_cell_volume                     4392(2)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  SHELXL93
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.02545
_diffrn_orient_matrix_UB_12      -0.04280
_diffrn_orient_matrix_UB_13      0.03047
_diffrn_orient_matrix_UB_21      0.03547
_diffrn_orient_matrix_UB_22      -0.00509
_diffrn_orient_matrix_UB_23      -0.00379
_diffrn_orient_matrix_UB_31      0.00695
_diffrn_orient_matrix_UB_32      0.00981
_diffrn_orient_matrix_UB_33      0.13099
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.252
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1820
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        0.20
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.576
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             2268.00
_exptl_crystal_size_max          0.850
_exptl_crystal_size_mid          0.030
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.44
_refine_diff_density_rms         0.10
_refine_ls_abs_structure_Flack   -0.2(5)
_refine_ls_extinction_coef       0.0002
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         698
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.2936
_refine_ls_R_factor_gt           0.0851
_refine_ls_shift/su_max          0.0250
_refine_ls_shift/su_mean         0.0030
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0818P)^2^+6.8236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2502
_reflns_number_gt                698
_reflns_number_total             1820
_reflns_threshold_expression     >1.7sigma(I)
_cod_data_source_file            905860esup1.cif
_cod_data_source_block           TPTT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_melting_point_gt' since the value was specified 'more
than' ('>') a certain temperature. The value '> 300 deg ' was changed
to '573.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 

The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'hexgonal' was replaced with
'hexagonal' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4392(1)
_cod_original_sg_symbol_H-M      'P 6 c c      '
_cod_original_formula_sum        'C18 H6 S3 '
_cod_database_code               7110660