Synthesis and Characterization of Perfluoroaryl-Substituted Siloles and Thiophenes: A Series of Electron-Deficient Blue Light Emitting Materials
Geramita, Katharine; McBee, Jennifer; Shen, Yulong; Radu, Nora; Tilley, T. Don; Chemistry of Materials 18 (2006) 3261–; doi:10.1021/cm060346u

data_4001540
_publ_section_title
;
 Synthesis and Characterization of Perfluoroaryl-Substituted Siloles and
 Thiophenes:&#x00A0; A Series of Electron-Deficient Blue Light Emitting
 Materials
;
_journal_issue                   14
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3261
_journal_paper_doi               10.1021/cm060346u
_journal_volume                  18
_journal_year                    2006
_chemical_formula_moiety         'C28 H2 F18 S, C6 H6'
_chemical_formula_sum            'C34 H8 F18 S'
_chemical_formula_weight         790.46
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.498(5)
_cell_angle_beta                 92.180(6)
_cell_angle_gamma                116.885(5)
_cell_formula_units_Z            2
_cell_length_a                   7.513(3)
_cell_length_b                   7.585(3)
_cell_length_c                   28.128(10)
_cell_measurement_reflns_used    1303
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      24.081
_cell_measurement_theta_min      3.265
_cell_volume                     1425.3(10)
_computing_cell_refinement       'Saint v7.06, Bruker 2004'
_computing_data_collection       'Apex2-v1.0.27, Bruker 2004'
_computing_data_reduction        'Saint v7.06, Bruker 2004'
_computing_molecular_graphics    'SHELXTL-XP, Bruker 2004'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0588
_diffrn_reflns_av_sigmaI/netI    0.1475
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            6540
_diffrn_reflns_theta_full        23.26
_diffrn_reflns_theta_max         23.26
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0?
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  .990
_exptl_absorpt_correction_T_min  .986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs, 2004'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             780
_exptl_crystal_size_max          .06
_exptl_crystal_size_mid          .04
_exptl_crystal_size_min          .04
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         3986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.093
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0845
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0812P)^2^+3.1464P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2191
_reflns_number_gt                2178
_reflns_number_total             3986
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cm060346usi20060210_103440.cif
_cod_data_source_block           2b
_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 
;
_cod_database_code               4001540