Enhanced Photoluminescence from Group 14 Metalloles in Aggregated and Solid Solutions
Tracy, Henry J.; Mullin, Jerome L.; Klooster, Wim T.; Martin, James A.; Haug, Judith; Wallace, Scott; Rudloe, Isaac; Watts, Kimberly; Inorganic Chemistry 44 (2005) 2003–2011; doi:10.1021/ic049034o

data_4308794
_publ_section_title
;
 Enhanced Photoluminescence from Group 14 Metalloles in Aggregated and
 Solid Solutions
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   6
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2003
_journal_page_last               2011
_journal_paper_doi               10.1021/ic049034o
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C40 H30 Si'
_chemical_formula_weight         538.77
_chemical_name_systematic        1,1-diphenyl-2,3,4,5-tetraphenylsilole
_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'
_cell_angle_alpha                100.23
_cell_angle_beta                 108.26
_cell_angle_gamma                77.05
_cell_formula_units_Z            2
_cell_length_a                   10.279
_cell_length_b                   16.529
_cell_length_c                   9.641
_cell_measurement_temperature    295(2)
_cell_volume                     1505.735
_computing_cell_refinement       local
_computing_data_collection       local
_computing_data_reduction        local
_computing_structure_refinement  UPALS
_computing_structure_solution    'x-ray structure similar compound known'
_diffrn_ambient_temperature      300
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           Cuk\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0109
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6164
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.188
_exptl_crystal_density_meas      yes
_exptl_crystal_density_method    calculated
_exptl_crystal_F_000             568
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.21
_refine_ls_hydrogen_treatment    ref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     490
_refine_ls_number_reflns         5727
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0534
_refine_ls_shift/esd_max         <0.1
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/(s^2(F)+[0.05*F]^2+500)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0908
_reflns_number_observed          4833
_reflns_number_total             5812
_reflns_observed_criterion       '>1.5 sigma'
_cod_data_source_file            ic049034osi20040720_091519_2.cif
_cod_data_source_block           ?
_cod_depositor_comments
;
The following automatic conversions were performed:
_cell_measurement_temperature value 'room temperature' changed to
'295(2)' - took room/ambient temperature average value [293;298] in
Kelvins(K).
Automatic conversion script
Id: cif_fix_values 1391 2010-09-07 12:51:13Z saulius 

The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 41 time.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/(s^2(F)+[0.05*F]^2+500)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/(s^2(F)+[0.05*F]^2+500)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1505.7
_cod_original_formula_sum        'H30 C40 Si'
_cod_database_code               4308794