Synthesis and crystal structure and optical properties of fluorenic-core oligomers
Destri, Silvia; Pasini, Mariacecilia; Botta, Chiara; Porzio, William; Bertini, Fabio; Marchiò, Luciano; Journal of Materials Chemistry 12 (2002) 924–; doi:10.1039/b109089p

data_7204278
_publ_section_title
;
 Synthesis and crystal structure and optical properties of
 fluorenic-core oligomers
;
_journal_issue                   4
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              924
_journal_paper_doi               10.1039/b109089p
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C33 H38 S2'
_chemical_formula_weight         498.75
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.5630(10)
_cell_length_b                   16.5630(10)
_cell_length_c                   20.6570(10)
_cell_measurement_reflns_used    1024
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.27
_cell_measurement_theta_min      1.58
_cell_volume                     5666.9(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'SMART CCD diffractometer'
_diffrn_measurement_method       'omega scan'
_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  0.0399
_diffrn_reflns_av_sigmaI/netI    0.3801
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7477
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.58
_exptl_absorpt_coefficient_mu    0.207
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.980
_exptl_absorpt_correction_type   SADABS
_exptl_absorpt_process_details   'theta dependent correction'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.172
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.728
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2051
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.728
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0410
_refine_ls_shift/su_max          0.118
_refine_ls_shift/su_mean         0.050
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0250P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0914
_refine_ls_wR_factor_ref         0.0944
_reflns_number_gt                967
_reflns_number_total             2051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b109089p.txt
_cod_data_source_block           tftc6no
_cod_original_sg_symbol_H-M      'I41/a '
_cod_database_code               7204278