Luminescent organic dyes containing a phenanthro[9,10-D]imidazole core and [Ir(N^C)(N^N)]<sup>+</sup> complexes based on the cyclometalating and diimine ligands of this type.
Solomatina, Anastasia I.; Kuznetsov, Kirill M.; Gurzhiy, Vladislav V.; Pavlovskiy, Vladimir V.; Porsev, Vitaly V.; Evarestov, Robert A.; Tunik, Sergey P.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 6751–6763; doi:10.1039/d0dt00568a

data_7704075
_publ_section_title
;
 Luminescent organic dyes containing a phenanthro[9,10-D]imidazole core
 and [Ir(N^C)(N^N)]<sup>+</sup> complexes based on the cyclometalating and
 diimine ligands of this type.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6751
_journal_page_last               6763
_journal_paper_doi               10.1039/d0dt00568a
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C48 H33 Ir N5, 3(C H Cl3), F6 P'
_chemical_formula_sum            'C51 H36 Cl9 F6 Ir N5 P'
_chemical_formula_weight         1375.07
_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   geom
_audit_creation_date             2019-11-03
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-11-10 deposited with the CCDC.	2020-04-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.308(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.7115(2)
_cell_length_b                   18.8612(3)
_cell_length_c                   21.0299(4)
_cell_measurement_reflns_used    21465
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.7540
_cell_measurement_theta_min      2.6730
_cell_volume                     5163.36(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
  1 omega  -90.00  -54.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678  -57.0000  -60.0000 36

  2 omega  -23.00   20.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678  -99.0000 -150.0000 43

  3 omega  -98.00  -47.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678 -178.0000    0.0000 51

  4 omega  -16.00   17.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678  -99.0000  120.0000 33

  5 omega    5.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616    0.0000  -60.0000 90

  6 omega  -95.00  -50.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678  -38.0000  120.0000 45

  7 omega  -44.00  -18.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678  -38.0000  120.0000 26

  8 omega  -66.00  -40.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.2678 -178.0000 -180.0000 26

  9 omega   26.00   65.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -99.0000 -120.0000 39

 10 omega  -36.00   95.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616    0.0000  120.0000 131
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0144067000
_diffrn_orient_matrix_UB_12      -0.0285899000
_diffrn_orient_matrix_UB_13      -0.0170697000
_diffrn_orient_matrix_UB_21      0.0275037000
_diffrn_orient_matrix_UB_22      -0.0156161000
_diffrn_orient_matrix_UB_23      0.0311649000
_diffrn_orient_matrix_UB_31      -0.0447628000
_diffrn_orient_matrix_UB_32      -0.0187842000
_diffrn_orient_matrix_UB_33      0.0000782000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0335
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            52304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.667
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.147
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88813
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'translucent yellow'
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_description       prism
_exptl_crystal_F_000             2704
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.937
_refine_diff_density_min         -1.503
_refine_diff_density_rms         0.112
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     653
_refine_ls_number_reflns         11856
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0288P)^2^+13.2006P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0751
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10295
_reflns_number_total             11856
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt00568a2.cif
_cod_data_source_block           Compound_1_saiir1
_cod_depositor_comments
'Adding full bibliography for 7704075--7704080.cif.'
_cod_database_code               7704075
_shelx_shelxl_version_number     2018/3
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Cl5A) = Uanis(Cl5) = Uanis(C300) = Uanis(C30A) = Uanis(Cl30) = Uanis(Cl6)
= Uanis(Cl7) = Uanis(Cl6A)
3. Others
 Sof(Cl5A)=Sof(Cl6A)=Sof(Cl7)=Sof(C30A)=Sof(H30A)=1-FVAR(1)
 Sof(Cl30)=Sof(Cl5)=Sof(Cl6)=Sof(C300)=Sof(H300)=FVAR(1)
4.a Ternary CH refined with riding coordinates:
 C200(H200), C100(H100), C300(H300), C30A(H30A)
4.b Aromatic/amide H refined with riding coordinates:
 C12(H12), C1(H1), C29(H29), C13(H13), C45(H45), C10(H10), C44(H44), C22(H22),
 C7(H7), C21(H21), C2(H2), C9(H9), C18(H18), C43(H43), C23(H23), C20(H20),
 C4(H4), C8(H8), C36(H36), C15(H15), C14(H14), C42(H42), C37(H37), C39(H39),
 C38(H38), C33(H33), C30(H30), C3(H3), C24(H24), C25(H25), C32(H32), C19(H19),
 C31(H31)
;
_shelx_res_checksum              80514
_olex2_submission_special_instructions 'No special instructions were received'