A molecule with a <i>C</i>~1~-homobasketane framework
Tomura, Masaaki; Yamashita, Yoshiro; Acta Crystallographica Section C 57 (2001) 619–620; doi:10.1107/S0108270101002761

data_2011941
_publ_section_title
;
 A molecule with a <i>C</i>~1~-homobasketane framework
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              619
_journal_page_last               620
_journal_paper_doi               10.1107/S0108270101002761
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C32 H28 S2'
_chemical_formula_sum            'C32 H28 S2'
_chemical_formula_weight         476.66
_chemical_name_common
;
5,7-dimethyl-1,2-diphenyl-6-(4,5-benzo-1,3-dithiol-2-ylidene)-
C~1~-homobasketane
;
_chemical_name_systematic
;
5,7-dimethyl-1,2-diphenyl-6-(1,3-benzodithiol-2-ylidene)
pentacyclo[5.4.0.0^2,5^.0^3,11^.0^4,8^]undecane
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                94.091(11)
_cell_angle_beta                 95.769(11)
_cell_angle_gamma                70.809(9)
_cell_formula_units_Z            2
_cell_length_a                   9.7467(12)
_cell_length_b                   14.2911(18)
_cell_length_c                   9.2122(11)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     1204.7(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device_type  'Rigaku AFC-7R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .022
_diffrn_reflns_av_sigmaI/netI    .069
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            5854
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        .29
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .241
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             504
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .25
_exptl_crystal_size_min          .20
_refine_diff_density_max         .28
_refine_diff_density_min         -.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   .998
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         5529
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      .998
_refine_ls_R_factor_all          .117
_refine_ls_R_factor_gt           .042
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.2116P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .122
_reflns_number_gt                3128
_reflns_number_total             5529
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1587.cif
_cod_data_source_block           I
_cod_database_code               2011941
_cod_database_fobs_code          2011941