Perylo[1,12-<i>b</i>,<i>c</i>,<i>d</i>]thiophene
Santos, Isabel C.; Almeida, Manuel; Morgado, Jorge; Duarte, M. Teresa; Alcácer, Luís; Acta Crystallographica Section C 53 (1997) 1640–1642; doi:10.1107/S0108270197007907

data_2006668
_publ_section_title
;
 Perylo[1,12-<i>b</i>,<i>c</i>,<i>d</i>]thiophene
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1640
_journal_page_last               1642
_journal_paper_doi               10.1107/S0108270197007907
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         'C20 H10 S'
_chemical_formula_sum            'C20 H10 S'
_chemical_formula_weight         282.34
_chemical_name_systematic
;
perilo(1,12-b,c,d)thiophene
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 112.655(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.921(2)
_cell_length_b                   4.5252(4)
_cell_length_c                   17.898(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1264.7(3)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf Nonius, 1989)'
_computing_data_reduction        'PROCESS MolEN (Fair, 1990)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4'
_diffrn_measurement_method       '\w-2\q scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3106
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    0.243
_exptl_absorpt_correction_T_max  0.9995
_exptl_absorpt_correction_T_min  0.9744
_exptl_absorpt_correction_type   'empirical, psi-scan'
_exptl_absorpt_process_details   '(North, Philips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_description       needle
_exptl_crystal_F_000             584
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.282
_refine_diff_density_min         -0.282
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.129
_refine_ls_goodness_of_fit_obs   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         3011
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.134
_refine_ls_restrained_S_obs      1.037
_refine_ls_R_factor_all          0.0873
_refine_ls_R_factor_obs          .0400
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.7365P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1240
_refine_ls_wR_factor_obs         .0901
_reflns_number_observed          1969
_reflns_number_total             3014
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            fg1306.cif
_cod_data_source_block           pet
_cod_original_cell_volume        1264.7(2)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2006668