Iridium(iii) phosphors with rigid fused-heterocyclic chelating architectures for efficient deep-red/near-infrared emissions in polymer light-emitting diodes
You, Caifa; Liu, Denghui; Meng, Fanyuan; Wang, Yafei; Yu, Junting; Wang, Song; Su, Shijian; Zhu, Weiguo; Journal of Materials Chemistry C 7 (2019) 10961–; doi:10.1039/C9TC03645H

data_7237947
_publ_section_title
;
 Iridium(iii) phosphors with rigid fused-heterocyclic chelating
 architectures for efficient deep-red/near-infrared emissions in polymer
 light-emitting diodes
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10961
_journal_paper_doi               10.1039/C9TC03645H
_journal_volume                  7
_journal_year                    2019
_chemical_formula_moiety         'C37 H25 Ir N4 O2, C H Cl3'
_chemical_formula_sum            'C38 H26 Cl3 Ir N4 O2'
_chemical_formula_weight         869.18
_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             2018-05-21
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.05.18 svn.r3508 for OlexSys, GUI svn.r5497)
;
_audit_update_record
;
2019-05-06 deposited with the CCDC.	2019-08-07 downloaded from the CCDC.
;
_cell_angle_alpha                85.163(2)
_cell_angle_beta                 88.640(2)
_cell_angle_gamma                80.607(2)
_cell_formula_units_Z            2
_cell_length_a                   9.9655(9)
_cell_length_b                   12.2501(11)
_cell_length_c                   13.6017(12)
_cell_measurement_reflns_used    4737
_cell_measurement_temperature    173
_cell_measurement_theta_max      24.956
_cell_measurement_theta_min      2.547
_cell_volume                     1632.3(3)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_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      173
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_unetI/netI     0.0641
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14843
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.704
_diffrn_reflns_theta_min         1.503
_exptl_absorpt_coefficient_mu    4.378
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2014/5 (Bruker,2014/5) was used for absorption correction. wR2(int) was 0.1150 before and 0.0511 after correction. The Ratio of minimum to maximum transmission is 0.5602. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_description       block
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.660
_refine_diff_density_min         -1.368
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0478
_refine_ls_R_factor_gt           0.0399
_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^)+(0.0617P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1040
_refine_ls_wR_factor_ref         0.1088
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6461
_reflns_number_total             7391
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9tc03645h3.cif
_cod_data_source_block           mo_20180530-ycf_0m
_cod_database_code               7237947
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.721
_shelx_estimated_absorpt_t_min   0.506
_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 Ternary CH refined with riding coordinates:
 C31(H31)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C12(H12), C13(H13),
 C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C25(H25), C26(H26), C29(H29),
  C30(H30), C35(H35)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C37(H37A,H37B,H37C)
;
_olex2_submission_special_instructions 'No special instructions were received'