Functional organic click-materials: application in phosphorescent organic light emitting diodes
Kautny, Paul; Zhao, Chenyang; Kader, Thomas; Stöger, Berthold; Horkel, Ernst; Chen, Jiangshan; Ma, Dongge; Fröhlich, Johannes; Lumpi, Daniel; RSC Adv. 7 (2017) 12150–; doi:10.1039/C6RA28212A

data_7227723
_publ_section_title
;
 Functional organic click-materials: application in phosphorescent organic
 light emitting diodes
;
_journal_issue                   20
_journal_name_full               'RSC Adv.'
_journal_page_first              12150
_journal_paper_doi               10.1039/C6RA28212A
_journal_volume                  7
_journal_year                    2017
_chemical_formula_sum            'C46 H34 N8'
_chemical_formula_weight         698.8
_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'
_audit_creation_method           'Jana2006 Version : 02/02/2017'
_audit_update_record
;
2017-02-09 deposited with the CCDC.
2017-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                77.140(4)
_cell_angle_beta                 78.370(4)
_cell_angle_gamma                74.165(4)
_cell_formula_units_Z            2
_cell_length_a                   8.9444(10)
_cell_length_b                   13.9122(15)
_cell_length_c                   16.3529(18)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.38
_cell_measurement_theta_min      2.39
_cell_volume                     1886.9(4)
_computing_cell_refinement       'SAINT-Plus v8.34A'
_computing_data_collection       'Apex 2'
_computing_data_reduction        'SAINT-Plus v8.34A'
_computing_molecular_graphics    'Mercury  3.7'
_computing_structure_refinement  'Jana 2006'
_computing_structure_solution    SUPERFLIP
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0499
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            51419
_diffrn_reflns_theta_full        27.99
_diffrn_reflns_theta_max         27.99
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.23
_exptl_crystal_description       plate
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.20
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    2.58
_refine_ls_goodness_of_fit_ref   2.17
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    136
_refine_ls_number_parameters     487
_refine_ls_number_reflns         9063
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0472
_refine_ls_shift/su_max          0.0145
_refine_ls_shift/su_mean         0.0012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0561
_refine_ls_wR_factor_ref         0.0581
_reflns_number_gt                6107
_reflns_number_total             9063
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c6ra28212a2.cif
_cod_data_source_block           host_benz
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_database_code               7227723