Toward Conjugated Double Helical Ladder Polymers: Cyclooctatetrathiophene as a Highly Versatile Double Helical Scaffold
Michael J. Marsella; In Tae Kim; Fook Tham; Journal of the American Chemical Society 122 (2000) 974–975; doi:10.1021/ja9939340

data_4115916
_publ_section_title
;
 Toward Conjugated Double Helical Ladder Polymers: Cyclooctatetrathiophene
 as a Highly Versatile Double Helical Scaffold
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              974
_journal_page_last               975
_journal_paper_doi               10.1021/ja9939340
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'C64 H56 S4'
_chemical_formula_weight         953.33
_chemical_name_systematic
; 
 ? 
;
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_symmetry_space_group_name_H-M   'P -1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.6820(10)
_cell_angle_beta                 79.6430(10)
_cell_angle_gamma                72.0990(10)
_cell_formula_units_Z            2
_cell_length_a                   12.3750(6)
_cell_length_b                   15.0495(6)
_cell_length_c                   15.9682(7)
_cell_measurement_temperature    203(2)
_cell_volume                     2701.7(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      203(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0498
_diffrn_reflns_av_sigmaI/netI    0.0521
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31345
_diffrn_reflns_theta_full        28.50
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.172
_exptl_crystal_description       'Frag. of Pr'
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          .14
_exptl_crystal_size_mid          .29
_exptl_crystal_size_min          .60
_refine_diff_density_max         0.429
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         13702
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0669
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1153
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                9787
_reflns_number_total             13702
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9939340.cif
_cod_data_source_block           mm3r1m
_cod_database_code               4115916