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_7227722
_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            'C45 H33 N9'
_chemical_formula_weight         699.8
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                90
_cell_angle_beta                 94.156(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   30.827(8)
_cell_length_b                   13.426(3)
_cell_length_c                   8.792(2)
_cell_measurement_reflns_used    5104
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.16
_cell_measurement_theta_min      2.50
_cell_volume                     3629.3(15)
_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 0.98
_diffrn_measured_fraction_theta_max 0.97
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0757
_diffrn_reflns_av_unetI/netI     0.0521
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            57088
_diffrn_reflns_theta_full        25.66
_diffrn_reflns_theta_max         27.56
_diffrn_reflns_theta_min         1.32
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.2809
_exptl_crystal_description       rod
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.34
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.69
_refine_ls_goodness_of_fit_ref   1.55
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    66
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4155
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0857
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.0090
_refine_ls_shift/su_mean         0.0007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0004F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0556
_reflns_number_gt                3132
_reflns_number_total             4155
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c6ra28212a2.cif
_cod_data_source_block           host_pyr
_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_original_cell_volume        3629.1(15)
_cod_database_code               7227722