2,3,10,11-Tetrathiatricyclo[10.4.0.0^4,9^]hexadeca-4,6,8,12,14,16-hexaene (precession camera <i>versus</i> CCD)
Yearley, Eric J.; Lippert, Ernest L.; Mitchell, Donald J.; Pinkerton, A. Alan; Acta Crystallographica Section C 63 (2007) o576–o577; doi:10.1107/S0108270107040358

data_2016192
_publ_section_title
;
 2,3,10,11-Tetrathiatricyclo[10.4.0.0^4,9^]hexadeca-4,6,8,12,14,16-hexaene
 (precession camera <i>versus</i> CCD)
;
_journal_coeditor_code           GD3134
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o576
_journal_page_last               o577
_journal_paper_doi               10.1107/S0108270107040358
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C12 H8 S4'
_chemical_formula_moiety         'C12 H8 S4'
_chemical_formula_sum            'C12 H8 S4'
_chemical_formula_weight         280.42
_chemical_name_common            5,6,11,12-Tetrathiadibenzo[a,e]cyclooctene
_chemical_name_systematic
;
2,3,10,11-Tetrathiatricyclo[10.4.0.0^4,9^]hexadeca-4,6,8,12,14,16-hexaene
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                114.5340(10)
_cell_angle_beta                 95.6850(10)
_cell_angle_gamma                116.7540(10)
_cell_formula_units_Z            1
_cell_length_a                   7.0875(2)
_cell_length_b                   7.2827(2)
_cell_length_c                   7.2971(2)
_cell_measurement_reflns_used    2812
_cell_measurement_temperature    140.0(10)
_cell_measurement_theta_max      59.718
_cell_measurement_theta_min      6.558
_cell_volume                     286.374(15)
_computing_cell_refinement       'SAINT (Bruker, 1997)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        'SAINT (Bruker, 1997)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material  'SHELXTL (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      140.00(10)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       \w
_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  0.0164
_diffrn_reflns_av_sigmaI/netI    0.0143
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4521
_diffrn_reflns_theta_full        29.87
_diffrn_reflns_theta_max         29.87
_diffrn_reflns_theta_min         3.28
_exptl_absorpt_coefficient_mu    0.793
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2001)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             144
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.275
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1649
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0231
_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^)+(0.0410P)^2^+0.0841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0674
_reflns_number_gt                1565
_reflns_number_total             1649
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            gd3134.cif
_cod_data_source_block           I
_cod_original_cell_volume        286.374(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2016192
_cod_database_fobs_code          2016192