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_7237564
_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'
_chemical_formula_sum            'C42 H30 Ir N3 S3'
_chemical_formula_weight         865.07
_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             2017-07-31
_audit_creation_method
;
Olex2 1.2
(compiled 2017.07.20 svn.r3457 for OlexSys, GUI svn.r5370)
;
_audit_update_record
;
2018-11-13 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                91.75(3)
_cell_angle_beta                 103.13(3)
_cell_angle_gamma                103.60(3)
_cell_formula_units_Z            2
_cell_length_a                   10.654(2)
_cell_length_b                   11.667(2)
_cell_length_c                   14.179(3)
_cell_measurement_reflns_used    17557
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.715
_cell_measurement_theta_min      1.481
_cell_volume                     1661.7(6)
_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 0.902
_diffrn_measured_fraction_theta_max 0.902
_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  0.0263
_diffrn_reflns_av_unetI/netI     0.0257
_diffrn_reflns_Laue_measured_fraction_full 0.902
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17557
_diffrn_reflns_point_group_measured_fraction_full 0.902
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        24.715
_diffrn_reflns_theta_max         24.715
_diffrn_reflns_theta_min         1.481
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    4.243
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            'clear dark red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.729
_exptl_crystal_description       block
_exptl_crystal_F_000             856
_exptl_crystal_preparation
'Synthesized from the ligand and iridium(III) chloride hydrate in glycerol at 180 degrees celsius with silver(I) chloride scavenger.'
_exptl_crystal_recrystallization_method
'Grown by sublimation at approximately 280 degrees celsius and 10^-5 mbar.'
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.887
_refine_diff_density_min         -1.834
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.0228(10)
_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   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         5123
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.135
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0538P)^2^+3.4322P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5030
_reflns_number_total             5123
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8tc05703f2.cif
_cod_data_source_block           p1_a
_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_database_code               7237564
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.849
_shelx_estimated_absorpt_t_min   0.676
_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:
 C24(H24), C20(H20), C17(H17), C16(H16), C27(H27), C12(H12), C2(H2), C3(H3),
 C13(H13), C38(H38), C30(H30), C11(H11), C25(H25), C10(H10), C6(H6), C31(H31),
 C41(H41), C26(H26), C34(H34), C40(H40), C39(H39)
2.b Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C8(H8A,H8B,H8C), C22(H22A,H22B,H22C)
;
_shelx_res_checksum              38413
_olex2_exptl_crystal_mounting_method 'In oil on loop.'
_olex2_submission_original_sample_id SMR04-93_SublimationGrown
_olex2_submission_special_instructions 'No special instructions were received'