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_7046212
_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         'C40 H28 Ir N4, F6 P, C H2 Cl2'
_chemical_formula_sum            'C41 H30 Cl2 F6 Ir N4 P'
_chemical_formula_weight         986.76
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 98.0557(13)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.8332(3)
_cell_length_b                   37.4125(5)
_cell_length_c                   10.84780(14)
_cell_measurement_reflns_used    13986
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0230
_cell_measurement_theta_min      3.3390
_cell_volume                     7567.91(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_details
;
  1 omega  -36.00   29.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000 -120.0000 65

  2 omega    2.00   30.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000    0.0000 28

  3 omega  -82.00   17.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   19.0000    0.0000 99

  4 omega   84.00  127.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  178.0000   30.0000 43

  5 omega   47.00   87.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -120.0000 40

  6 omega   36.00   91.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -150.0000 55

  7 omega   69.00   95.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -120.0000 26

  8 omega  106.00  141.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -60.0000 35

  9 omega   91.00  154.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -30.0000 63

 10 omega   57.00   88.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000  -60.0000 31

 11 omega   53.00  105.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -90.0000 52

 12 omega   53.00   94.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  120.0000 41

 13 omega   65.00   91.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   30.0000 26

 14 omega   40.00   80.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   30.0000 40

 15 omega   97.00  150.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  -90.0000 53
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0816879000
_diffrn_orient_matrix_UB_12      -0.0008086000
_diffrn_orient_matrix_UB_13      -0.0406454000
_diffrn_orient_matrix_UB_21      -0.0050983000
_diffrn_orient_matrix_UB_22      0.0393632000
_diffrn_orient_matrix_UB_23      0.0395602000
_diffrn_orient_matrix_UB_31      0.0110698000
_diffrn_orient_matrix_UB_32      0.0120968000
_diffrn_orient_matrix_UB_33      -0.1317334000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0556
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            29043
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         70.000
_diffrn_reflns_theta_min         3.347
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.106
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75439
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       prizm
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.749
_refine_diff_density_min         -2.255
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     991
_refine_ls_number_reflns         14068
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0581
_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^)+(0.0729P)^2^+69.0601P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1416
_refine_ls_wR_factor_ref         0.1516
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11834
_reflns_number_total             14068
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt01336e2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7046210--7046212.cif.'
_cod_original_cell_volume        7567.91(17)
_cod_database_code               7046212
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C41 h28 N4 p1 ir1 f6'
_reflns_odcompleteness_completeness 98.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 Cl2-C41
 1.75 with sigma of 0.005
3. Rigid body (RIGU) restrains
 C6A, C5A, C7A, C8A, C31A, C30A
 with sigma for 1-2 distances of 0.0004 and sigma for 1-3 distances of 0.0004
4.a Secondary CH2 refined with riding coordinates:
 C41A(H41A,H41B), C41(H41C,H41D)
4.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C28A(H28A), C28(H28), C8A(H8A), C9(H9), C1(H1), C26A(H26A),
 C9A(H9A), C16(H16), C18(H18), C1A(H1A), C11A(H11A), C8(H8), C27(H27), C13(H13),
  C22(H22), C21(H21), C16A(H16A), C6A(H6A), C21A(H21A), C26(H26), C14(H14),
 C19(H19), C7A(H7A), C27A(H27A), C4A(H4A), C3(H3), C23A(H23A), C12(H12), C4(H4),
  C24(H24), C7(H7), C20(H20), C5A(H5A), C2(H2), C19A(H19A), C12A(H12A),
 C18A(H18A), C15(H15), C15A(H15A), C10(H10), C5(H5), C2A(H2A), C10A(H10A),
 C3A(H3A), C22A(H22A), C23(H23), C24A(H24A), C11(H11), C6(H6), C20A(H20A),
 C13A(H13A), C14A(H14A), C17A(H17A)
4.c :
 C25A(H25A), C25(H25)
;
_shelx_res_checksum              82050
_olex2_submission_special_instructions 'No special instructions were received'