Syntheses, structures, and electroluminescence of new blue luminescent star-shaped compounds based on 1,3,5-triazine and 1,3,5-trisubstituted benzene
Pang, Jun; Tao, Ye; Freiberg, Stephan; Yang, Xiao-Ping; D'Iorio, Marie; Wang, Suning; Journal of Materials Chemistry 12 (2002) 206–; doi:10.1039/b105422h

data_7204188
_publ_section_title
;
 Syntheses, structures, and electroluminescence of new blue luminescent
 star-shaped compounds based on 1,3,5-triazine and 1,3,5-trisubstituted
 benzene
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              206
_journal_paper_doi               10.1039/b105422h
_journal_volume                  12
_journal_year                    2002
_chemical_formula_sum            'C36 H27 N9'
_chemical_formula_weight         585.66
_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                 99.638(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.675(3)
_cell_length_b                   11.170(2)
_cell_length_c                   20.954(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2924.8(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.959
_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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.1372
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20846
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.63
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1224
_exptl_crystal_size_max          .1
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .5
_refine_diff_density_max         0.130
_refine_diff_density_min         -0.140
_refine_diff_density_rms         0.032
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.772
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.772
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.0426
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0280P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0693
_refine_ls_wR_factor_ref         0.0872
_reflns_number_gt                2452
_reflns_number_total             6976
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105422h.txt
_cod_data_source_block           pang1
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

2017-12-01
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        2924.7(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_original_formula_sum        'C24 H18 N6'
_cod_original_formula_units_Z    6
_cod_original_formula_weight     390.44
_cod_database_code               7204188