Synthesis and properties of novel thiophene-based conjugated homologues: 9,9-diphenylfluorene-capped oligothiophenes.
Wong, Ken-Tsung; Wang, Chung-Feng; Chou, Chung Hsien; Su, Yuhlong Oliver; Lee, Gene-Hsiang; Peng, Shie-Ming; Organic letters 4 (2002) 4439–4442; doi:10.1021/ol027001b

data_1507484
_publ_section_title
;
 Synthesis and properties of novel thiophene-based conjugated homologues:
 9,9-diphenylfluorene-capped oligothiophenes.
;
_journal_issue                   25
_journal_name_full               'Organic letters'
_journal_page_first              4439
_journal_page_last               4442
_journal_paper_doi               10.1021/ol027001b
_journal_volume                  4
_journal_year                    2002
_chemical_formula_sum            'C61 H45 S2'
_chemical_formula_weight         842.09
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 92.145(3)
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_cell_formula_units_Z            2
_cell_length_a                   11.2629(14)
_cell_length_b                   14.5340(18)
_cell_length_c                   15.0164(19)
_cell_measurement_reflns_used    946
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      18.29
_cell_measurement_theta_min      2.22
_cell_volume                     2273.7(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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
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_diffrn_reflns_av_sigmaI/netI    0.1748
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            18299
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             886
_exptl_crystal_size_max          1.00
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.363
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_refine_ls_extinction_coef       0.0017(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
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_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1979
_refine_ls_R_factor_gt           0.0722
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0732P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.2171
_reflns_number_gt                3192
_reflns_number_total             7996
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol027001bsi20021001_064617.cif
_cod_data_source_block           ic8954
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1507484