New deep-blue emitting materials based on fully substituted ethylene derivatives
Kim, Soo-Kang; Park, Young-Il; Kang, In-Nam; Park, Jong-Wook; Journal of Materials Chemistry 17 (2007) 4670–; doi:10.1039/b706606f

data_7202944
_publ_section_title
;
 New deep-blue emitting materials based on fully substituted ethylene
 derivatives
;
_journal_issue                   44
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              4670
_journal_paper_doi               10.1039/b706606f
_journal_volume                  17
_journal_year                    2007
_chemical_formula_sum            'C62 H52'
_chemical_formula_weight         797.04
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_atom_sites_solution_hydrogens   geom
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.268(3)
_cell_length_b                   10.0519(13)
_cell_length_c                   22.389(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4561.4(11)
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_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
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_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       \w-scans
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_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_l_min       -29
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_diffrn_reflns_theta_max         28.31
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_exptl_absorpt_coefficient_mu    0.065
_exptl_absorpt_correction_T_max  0.9954
_exptl_absorpt_correction_T_min  0.9899
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1696
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
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_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2709
_refine_ls_wR_factor_ref         0.4222
_reflns_number_gt                1581
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_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b706606f.txt
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 
;
_cod_original_cell_volume        4561.5(10)
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               7202944