(<i>R</i>)-2,2'-Bis{[5-(2-phenylethynyl)thienyl]ethynyl}-1,1'-binaphthyl
Löhr, Sandra; Yonemura, Makiko; Orita, Akihiro; Imai, Nobuyuki; Akashi, Haruo; Junzo Otera; Acta Crystallographica Section E 59 (2003) o594–o595; doi:10.1107/S1600536803007116

data_2202208
_publ_section_title
;
 (<i>R</i>)-2,2'-Bis{[5-(2-phenylethynyl)thienyl]ethynyl}-1,1'-binaphthyl
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o594
_journal_page_last               o595
_journal_paper_doi               10.1107/S1600536803007116
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C48 H26 S2'
_chemical_formula_moiety         'C48 H26 S2'
_chemical_formula_sum            'C48 H26 S2'
_chemical_formula_weight         666.85
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.407(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.24840(10)
_cell_length_b                   12.65530(10)
_cell_length_c                   11.5031(9)
_cell_measurement_reflns_used    3933
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.3
_cell_volume                     1741.42(14)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'TEXSAN (Rigaku, 1999)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_publication_material
;
CrystalStructure (Molecular Structure Corporation and Rigaku, 2001)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997) '
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9970
_diffrn_measured_fraction_theta_max 0.9943
_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6879
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.48
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  20
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.187
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.272
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             692.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.44
_refine_ls_abs_structure_details 'Flack (1983), 1592 Friedel pairs'
_refine_ls_abs_structure_Flack   0.07(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2081
_refine_ls_R_factor_gt           0.0300
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[0.0016Fo^2^ + \s^2^(Fo) + 0.5]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                3501
_reflns_number_total             3505
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wn6142.cif
_cod_data_source_block           I
_cod_original_cell_volume        1741.40(10)
_cod_original_sg_symbol_H-M      'C 2'
_cod_database_code               2202208
_cod_database_fobs_code          2202208