Synthesis and Photophysical Properties of Asymmetric Substituted Silafluorenes
Pusztai, Erika; Toulokhonova, Irina S.; Temple, Nicole; Albright, Haley; Zakai, Uzma I.; Guo, Song; Guzei, Ilia A.; Hu, Rongrong; West, Robert; Organometallics 32 (2013) 2529–; doi:10.1021/om300891n

data_4080642
_publ_section_title
;
 Synthesis and Photophysical Properties of Asymmetric Substituted
 Silafluorenes
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2529
_journal_paper_doi               10.1021/om300891n
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C30 H34 Si3'
_chemical_formula_sum            'C30 H34 Si3'
_chemical_formula_weight         478.84
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                103.812(4)
_cell_angle_beta                 104.060(4)
_cell_angle_gamma                102.427(10)
_cell_formula_units_Z            2
_cell_length_a                   10.0191(8)
_cell_length_b                   11.4409(7)
_cell_length_c                   13.2205(10)
_cell_measurement_reflns_used    9484
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      72.32
_cell_measurement_theta_min      3.62
_cell_volume                     1366.17(19)
_computing_cell_refinement       'SAINT Ver. 7.68A (Bruker-AXS, 2007)'
_computing_data_collection       'APEX2 Ver. 2010.11-3 (Bruker-AXS, 2010)'
_computing_data_reduction        'SAINT Ver. 7.68A'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       '0.60\% \w and 0.6\% \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0130
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            25289
_diffrn_reflns_theta_full        67.00
_diffrn_reflns_theta_max         72.32
_diffrn_reflns_theta_min         3.62
_exptl_absorpt_coefficient_mu    1.702
_exptl_absorpt_correction_T_max  0.7492
_exptl_absorpt_correction_T_min  0.4183
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.164
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.392
_refine_diff_density_min         -0.191
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     304
_refine_ls_number_reflns         5058
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0350
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0584P)^2^+0.5862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0951
_refine_ls_wR_factor_ref         0.0965
_reflns_number_gt                4848
_reflns_number_total             5058
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            om300891n_si_006.cif
_cod_data_source_block           west232
_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 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1366.17(17)
_cod_original_sg_symbol_Hall     '-P 1        '
_cod_original_sg_symbol_H-M      'P -1        '
_cod_database_code               4080642