Efficient blue, green and red iridium(iii) complexes with noncovalently-linked pyrazole/pyrazolide rings for organic light-emitting diodes
Lu, Jun-Jian; Liang, Xiao; Luo, Xu-Feng; Wu, Zheng-Guang; Zheng, You-Xuan; New Journal of Chemistry 44 (2020) 530–536; doi:10.1039/C9NJ05218F

data_7059190
_publ_section_title
;
 Efficient blue, green and red iridium(iii) complexes with
 noncovalently-linked pyrazole/pyrazolide rings for organic light-emitting
 diodes
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              530
_journal_page_last               536
_journal_paper_doi               10.1039/C9NJ05218F
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C28 H19 F4 Ir N6'
_chemical_formula_sum            'C28 H19 F4 Ir N6'
_chemical_formula_weight         707.69
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-11-06
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;
Olex2 1.3-dev
(compiled 2019.10.03 svn.r3666 for OlexSys, GUI svn.r5830)
;
_audit_update_record
;
2019-11-29 deposited with the CCDC.	2019-12-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.71
_cell_measurement_theta_min      2.28
_cell_volume                     2539.2(7)
_computing_molecular_graphics    'Olex2 1.3-dev (Dolomanov et al., 2009)'
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_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_unetI/netI     0.0621
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17357
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.653
_diffrn_reflns_theta_min         1.877
_exptl_absorpt_coefficient_mu    5.318
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
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_exptl_crystal_description       block
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0225P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0621
_refine_ls_wR_factor_ref         0.0706
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4275
_reflns_number_total             5891
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj05218f2.cif
_cod_data_source_block           20181219zyx_lu01_0m_a
_cod_depositor_comments          'Adding full bibliography for 7059190.cif.'
_cod_original_cell_volume        2539.3(7)
_cod_database_code               7059190
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.646
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C13(H13), C15(H15),
 C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C28(H28)
;
_shelx_res_checksum              65004
_olex2_submission_special_instructions 'No special instructions were received'