Synthesis and functionalization of 3,3'-bis(spirodienone)-bridged 2,2'-bithiophene: a new building block for redox-active molecular switching materials.
Kurata, Hiroyuki; Kim, Sang; Fujimoto, Takahisa; Matsumoto, Kouzou; Kawase, Takeshi; Kubo, Takashi; Organic letters 10 (2008) 3837–3840; doi:10.1021/ol8015379

data_1504851
_publ_section_title
;
 Synthesis and functionalization of 3,3'-bis(spirodienone)-bridged
 2,2'-bithiophene: a new building block for redox-active molecular
 switching materials.
;
_journal_issue                   17
_journal_name_full               'Organic letters'
_journal_page_first              3837
_journal_page_last               3840
_journal_paper_doi               10.1021/ol8015379
_journal_volume                  10
_journal_year                    2008
_chemical_formula_moiety         'C36 H44 O2 S2 '
_chemical_formula_sum            'C36 H44 O2 S2'
_chemical_formula_weight         572.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.23(1)
_cell_angle_beta                 71.58(1)
_cell_angle_gamma                65.98(1)
_cell_formula_units_Z            2
_cell_length_a                   10.1637(1)
_cell_length_b                   11.4120(4)
_cell_length_c                   17.2254(2)
_cell_measurement_reflns_used    4392
_cell_measurement_temperature    150.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     1652.66(17)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            16627
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_T_max  0.963
_exptl_absorpt_correction_T_min  0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             616.00
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.54
_refine_diff_density_rms         0.072
_refine_ls_extinction_coef       0.0000
_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   0.834
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     361
_refine_ls_number_reflns         7437
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0404P)^2^+2.8084P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2059
_reflns_number_gt                6577
_reflns_number_total             7437
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ol8015379_si_001.cif
_cod_data_source_block           nonbzQM
_cod_original_cell_volume        1652.63(17)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C36 H44 O2 S2 '
_cod_database_code               1504851