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_7111670
_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 H68 O10 S3,C H4 O'
_chemical_formula_sum            'C63 H72 O11 S3'
_chemical_formula_weight         1101.39
_chemical_melting_point          504.3(7)
_chemical_name_systematic
; 3,7-Bis(2-hexyloxy-S,S-dioxide-dibenzothiophene-3-yl)-2,8-di(cyclohexylmethoxy)
dibenzothiophene-S,S-dioxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 108.936(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.067(2)
_cell_length_b                   9.5370(10)
_cell_length_c                   29.216(3)
_cell_measurement_reflns_used    3115
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      20.47
_cell_measurement_theta_min      2.26
_cell_volume                     5552.3(10)
_computing_cell_refinement       'SAINT version 7.46A (Bruker, 2007)'
_computing_data_collection       'SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'SAINT version 7.46A (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL version 6.14 (Bruker, 2003)'
_computing_publication_material  'SHELXTL version 6.14 (Bruker, 2003)'
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMARt 6K 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  0.2217
_diffrn_reflns_av_sigmaI/netI    0.1708
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            45282
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.318
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.856
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     710
_refine_ls_number_reflns         9777
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.856
_refine_ls_R_factor_all          0.1525
_refine_ls_R_factor_gt           0.0613
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0513P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1267
_refine_ls_wR_factor_ref         0.1589
_reflns_number_gt                4314
_reflns_number_total             9777
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0CC00211Asup1.cif
_cod_data_source_block           6
_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        5552.2(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7111670