Fluoranthene derivatives as blue fluorescent materials for non-doped organic light-emitting diodes
Shiv Kumar; Deepak Kumar; Yogesh Patil; Satish Patil; Journal of Materials Chemistry C 4 (2016) 193–200; doi:10.1039/C5TC02926K

data_7234524
_publ_section_title
;
 Fluoranthene derivatives as blue fluorescent materials for non-doped
 organic light-emitting diodes
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              193
_journal_page_last               200
_journal_paper_doi               10.1039/C5TC02926K
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C52 H50 O2, C4 H10 O, 1.5(H2O)'
_chemical_formula_sum            'C56 H63 O4.5'
_chemical_formula_weight         808.06
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 108.858(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.5215(16)
_cell_length_b                   24.786(3)
_cell_length_c                   15.897(2)
_cell_measurement_reflns_used    9460
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      30.25
_cell_measurement_theta_min      3.01
_cell_volume                     4668.9(10)
_computing_cell_refinement       'Bruker saint'
_computing_data_collection       'Bruker d8quest'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  WinGx1.80.05
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    Shelxs-97
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 quest'
_diffrn_measurement_method       '\f and \w 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  0.1411
_diffrn_reflns_av_sigmaI/netI    0.0954
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            94880
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  0.9936
_exptl_absorpt_correction_T_min  0.9859
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1740
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.636
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.226
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     489
_refine_ls_number_reflns         8196
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.2470
_refine_ls_R_factor_gt           0.1392
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3497
_refine_ls_wR_factor_ref         0.4037
_reflns_number_gt                4050
_reflns_number_total             8196
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            J-Mater-Chem-C-2016-4-193.cif
_cod_data_source_block           tpfsym_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        4669.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C56 H63 O4.50'
_cod_database_code               7234524