Organic light-emitting diodes comprising highly luminescent red-emitting dendrimers with carbazole-based dendrons
Russell, Steven M.; Brewer, Anthony M.; Stoltzfus, Dani M.; Saghaei, Jaber; Burn, Paul L.; Journal of Materials Chemistry C 7 (2019) 4681–; doi:10.1039/C8TC05703F

data_7237561
_publ_section_title
;
 Organic light-emitting diodes comprising highly luminescent red-emitting
 dendrimers with carbazole-based dendrons
;
_journal_issue                   16
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4681
_journal_paper_doi               10.1039/C8TC05703F
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C42 H30 Ir N3 S3, C Cl2'
_chemical_formula_sum            'C40 H30 Cl2 Ir N6 S3'
_chemical_formula_weight         953.98
_chemical_name_common
'Tris[2-(4-methyl-2-quinolinyl)-3-thienyl-]iridium (III)'
_chemical_name_systematic
'Tris[2-(4-methyl-2-quinolinyl)-3-thienyl-]iridium (III)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-02-21
_audit_creation_method
;
Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2018-11-13 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                83.03(3)
_cell_angle_beta                 81.84(3)
_cell_angle_gamma                77.02(3)
_cell_formula_units_Z            4
_cell_length_a                   11.047(2)
_cell_length_b                   15.964(3)
_cell_length_c                   21.775(4)
_cell_measurement_reflns_used    51255
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.375
_cell_measurement_theta_min      0.949
_cell_volume                     3688.1(13)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       'Phi Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.7108
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.910
_diffrn_reflns_Laue_measured_fraction_max 0.906
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            51255
_diffrn_reflns_point_group_measured_fraction_full 0.910
_diffrn_reflns_point_group_measured_fraction_max 0.906
_diffrn_reflns_theta_full        25.244
_diffrn_reflns_theta_max         26.375
_diffrn_reflns_theta_min         0.949
_diffrn_source                   Synchrotron
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_description       plate
_exptl_crystal_F_000             1884
_exptl_crystal_preparation       Cyclometallation
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.833
_refine_diff_density_min         -1.832
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       0.0119(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1000
_refine_ls_number_reflns         13663
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0337P)^2^+14.5618P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0885
_refine_ls_wR_factor_ref         0.0915
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12310
_reflns_number_total             13663
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc05703f2.cif
_cod_data_source_block           p1bar_b
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3688.2(14)
_cod_database_code               7237561
_shelx_shelxl_version_number     2016/6
_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. Others
 Sof(Cl2B)=Sof(C1AB)=Sof(Cl1B)=1-FVAR(1)
 Sof(Cl1A)=Sof(Cl2A)=Sof(C1AA)=FVAR(1)
 Sof(Cl0B)=Sof(C0AB)=Sof(Cl3A)=1-FVAR(2)
 Sof(Cl1)=Sof(Cl0A)=Sof(C0AA)=FVAR(2)
3.a Aromatic/amide H refined with riding coordinates:
 C4AA(H4AA), C3AA(H3AA), C4(H4), C6AA(H6AA), C10(H10), C5AA(H5AA), C12(H12),
 C13(H13), C16(H16), C18(H18), C22(H22), C23(H23), C24(H24), C25(H25), C28(H28),
  C27(H27), C31(H31), C36(H36), C37(H37), C38(H38), C39(H39), C41(H41),
 C42(H42), C47(H47), C49(H49), C50(H50), C51(H51), C52(H52), C54(H54), C55(H55),
  C60(H60), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C68(H68),
 C70(H70), C74(H74), C75(H75), C76(H76), C77(H77)
3.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C26(H26A,H26B,H26C), C35(H35A,H35B,H35C), C48(H48A,H48B,
 H48C), C61(H61A,H61B,H61C), C78(H78A,H78B,H78C)
;
_shelx_res_checksum              64020
_olex2_exptl_crystal_mounting_method 'In oil on loop.'
_olex2_submission_special_instructions 'No special instructions were received'