A rare example of a compact heteroleptic cyclometalated iridium(iii) complex demonstrating well-separated dual emission.
Gitlina, Anastasia Yu; Ivonina, Maria V.; Sizov, Vladimir V.; Starova, Galina L.; Pushkarev, Anatoly P.; Volyniuk, Dmytro; Tunik, Sergey P.; Koshevoy, Igor O.; Grachova, Elena V.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 7578–7586; doi:10.1039/c8dt01336e

data_7046211
_publ_section_title
;
 A rare example of a compact heteroleptic cyclometalated iridium(iii)
 complex demonstrating well-separated dual emission.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7578
_journal_page_last               7586
_journal_paper_doi               10.1039/c8dt01336e
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C42 H32 Ir N4, C H2 Cl2, F6 P'
_chemical_formula_sum            'C43 H34 Cl2 F6 Ir N4 P'
_chemical_formula_weight         1014.81
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-04-17
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_audit_update_record
;
2018-04-17 deposited with the CCDC.
2018-05-02 downloaded from the CCDC.
;
_cell_angle_alpha                92.843(3)
_cell_angle_beta                 96.989(4)
_cell_angle_gamma                109.734(4)
_cell_formula_units_Z            2
_cell_length_a                   9.7209(4)
_cell_length_b                   11.7561(4)
_cell_length_c                   18.1069(7)
_cell_measurement_reflns_used    6251
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.1290
_cell_measurement_theta_min      3.1720
_cell_volume                     1924.13(14)
_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)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.2096
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -83.00   -9.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -77.0000  -90.0000 74

  2 omega  -81.00  -36.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  129.0000  150.0000 45

  3 omega   10.00   83.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616 -129.0000   76.0000 73

  4 omega   44.00   90.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   57.0000  -30.0000 46

  5 omega  -39.00   43.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616  -57.0000   90.0000 82

  6 omega  -18.00   96.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -       23.3616   19.0000  -90.0000 114

  7 omega  -96.00  -47.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241 -178.0000   90.0000 49

  8 omega  -36.00  -15.00   1.0000   80.0000
omega____ theta____ kappa____ phi______ frames
    -      -22.4241  -77.0000  150.0000 21
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0655731000
_diffrn_orient_matrix_UB_12      -0.0088982000
_diffrn_orient_matrix_UB_13      0.0158483000
_diffrn_orient_matrix_UB_21      0.0177824000
_diffrn_orient_matrix_UB_22      -0.0078514000
_diffrn_orient_matrix_UB_23      -0.0363115000
_diffrn_orient_matrix_UB_31      0.0390679000
_diffrn_orient_matrix_UB_32      0.0633006000
_diffrn_orient_matrix_UB_33      0.0016402000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0800
_diffrn_reflns_av_unetI/netI     0.1079
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19047
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         2.791
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    3.718
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89848
_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            yellow
_exptl_crystal_density_diffrn    1.752
_exptl_crystal_description       tables
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.511
_refine_diff_density_min         -2.523
_refine_diff_density_rms         0.186
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8830
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0533
_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^)+(0.0321P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1029
_refine_ls_wR_factor_ref         0.1132
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7268
_reflns_number_total             8830
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01336e2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7046210--7046212.cif.'
_cod_original_cell_volume        1924.14(14)
_cod_database_code               7046211
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C42 H30 f6 p1 ir1 n4'
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     28.51
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl3-C43
 1.75 with sigma of 0.005
 C43-Cl0A
 1.75 with sigma of 0.005
3. Others
 Fixed Sof: H43C(0.5) H43D(0.5) H43A(0.25) H43B(0.25) H43E(0.25) H43F(0.25)
 Cl0A(0.5) Cl2(0.25) Cl3(0.25)
4.a Secondary CH2 refined with riding coordinates:
 C43(H43C,H43D), C43(H43A,H43B), C43(H43E,H43F)
4.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C12(H12), C13(H13), C14(H14), C15(H15), C24(H24), C16(H16),
 C17(H17), C4(H4), C25(H25), C21(H21), C9(H9), C11(H11), C6(H6), C10(H10),
 C5(H5), C7(H7), C18(H18), C26(H26), C1(H1), C2(H2), C20(H20), C22(H22),
 C19(H19)
4.c Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C30(H30A,H30B,H30C)
4.d :
 C23(H23)
;
_shelx_res_checksum              5362
_olex2_submission_special_instructions 'No special instructions were received'