The interplay of conformation and photophysical properties in deep-blue fluorescent oligomers
Li, Haiying; Batsanov, Andrei S.; Moss, Kathryn C.; Vaughan, Helen L.; Dias, Fernando B.; Kamtekar, Kiran T.; Bryce, Martin R.; Monkman, Andrew P.; Chemical Communications 46 (2010) 4812–4814; doi:10.1039/c0cc00211a

data_7111668
_publ_section_title
;
 The interplay of conformation and photophysical properties in deep-blue
 fluorescent oligomers
;
_journal_issue                   26
_journal_name_full               'Chemical Communications'
_journal_page_first              4812
_journal_page_last               4814
_journal_paper_doi               10.1039/c0cc00211a
_journal_volume                  46
_journal_year                    2010
_chemical_formula_moiety         'C62 H70 F2 O2 S'
_chemical_formula_sum            'C62 H70 F2 O2 S'
_chemical_formula_weight         917.24
_chemical_melting_point          463.0(3)
_chemical_name_systematic
;
3,7-bis(9,9-dihexylfluorene-2-yl)-2,8-difluorodibenzothiophene-S,S-dioxide
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_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                 106.21(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.901(5)
_cell_length_b                   19.072(5)
_cell_length_c                   29.787(8)
_cell_measurement_reflns_used    4044
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.95
_cell_measurement_theta_min      2.30
_cell_volume                     10311(5)
_computing_cell_refinement       'SAINT version 6.45A (Bruker, 2003)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT version 6.45A (Bruker, 2003)'
_computing_molecular_graphics
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_publication_material
;
OLEX2: a complete structure solution, refinement and analysis program.
Dolomanov et al., J. Appl. Cryst. (2009). 42, 339-341
;
_computing_structure_refinement  'SHELXTL version 6.14 (Bruker, 2003)'
_computing_structure_solution    'SHELXTL version 6.14 (Bruker, 2003)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 5.6
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 6000 CCD area detector'
_diffrn_measurement_method       '\W 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  0.2082
_diffrn_reflns_av_sigmaI/netI    0.2754
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            84802
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         0.71
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.182
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3936
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.27(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         32367
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.2490
_refine_ls_R_factor_gt           0.1192
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1436P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2630
_refine_ls_wR_factor_ref         0.3324
_reflns_Friedel_coverage         0.93
_reflns_number_gt                13682
_reflns_number_total             32367
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0CC00211Asup1.cif
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        10310(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7111668