Phenanthroimidazole derivatives as emitters for non-doped deep-blue organic light emitting devices
Zhang, Ying; Wang, Jun-Hao; Han, Gaoyi; Lu, Feng; Tong, Qing-Xiao; RSC Adv.  (2016) –; doi:10.1039/C6RA13605B

data_7225960
_publ_section_title
;
 Phenanthroimidazole derivatives as emitters for non-doped deep-blue
 organic light emitting devices
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA13605B
_journal_year                    2016
_chemical_formula_moiety         'C35 H28 N2'
_chemical_formula_sum            'C35 H28 N2'
_chemical_formula_weight         476.59
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2016-04-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-04-05 deposited with the CCDC.
2016-07-18 downloaded from the CCDC.
;
_cell_angle_alpha                95.203(4)
_cell_angle_beta                 97.220(5)
_cell_angle_gamma                102.374(5)
_cell_formula_units_Z            2
_cell_length_a                   9.1648(6)
_cell_length_b                   11.4806(6)
_cell_length_c                   12.7298(6)
_cell_measurement_reflns_used    3740
_cell_measurement_temperature    287.7(2)
_cell_measurement_theta_max      28.7020
_cell_measurement_theta_min      3.8220
_cell_volume                     1288.31(13)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      287.7(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0534
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  1  \w    -11.00  19.00   1.00   10.17    --   15.98  77.00  30.00   30
  2  \w    -11.00  83.00   1.00   10.17    --   15.98  77.00 -90.00   94
  3  \w     37.00  62.00   1.00   10.17    --   15.98 178.00 120.00   25
  4  \w    -81.00  -5.00   1.00   10.17    --  -17.23 -57.00  30.00   76
  5  \w    -49.00  43.00   1.00   10.17    --   15.98 -77.00 150.00   92
  6  \w    -85.00 -56.00   1.00   10.17    --  -17.23 -57.00   0.00   29
  7  \w    -60.00 -35.00   1.00   10.17    --  -17.23-178.00 120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0277084000
_diffrn_orient_matrix_UB_12      0.0124897000
_diffrn_orient_matrix_UB_13      0.0553805000
_diffrn_orient_matrix_UB_21      0.0214187000
_diffrn_orient_matrix_UB_22      0.0620857000
_diffrn_orient_matrix_UB_23      -0.0052692000
_diffrn_orient_matrix_UB_31      -0.0720724000
_diffrn_orient_matrix_UB_32      0.0070688000
_diffrn_orient_matrix_UB_33      0.0103407000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0155
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8972
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.53
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.071
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78759
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.187
_refine_diff_density_rms         0.038
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4524
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0651
_refine_ls_R_factor_gt           0.0487
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1436
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                3539
_reflns_number_total             4524
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra13605b2.cif
_cod_data_source_block           0325b
_cod_original_cell_volume        1288.31(12)
_cod_database_code               7225960
_reflns_odcompleteness_completeness 99.66
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C28(H28), C31(H31), C30(H30), C27(H27), C25(H25), C14(H14), C17(H17),
 C13(H13), C18(H18), C11(H11), C1(H1), C12(H12), C23(H23), C4(H4), C20(H20),
 C3(H3), C21(H21), C2(H2), C22(H22)
2.b Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C34(H34A,H34B,H34C), C33(H33A,H33B,H33C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.273
_oxdiff_exptl_absorpt_empirical_full_min 0.643