Synthesis, characterization, photophysics and electrochemical study of luminescent iridium(iii) complexes with isocyanoborate ligands.
Chan, Kin-Cheung; Chu, Wing-Kin; Yiu, Shek-Man; Ko, Chi-Chiu; Dalton transactions (Cambridge, England : 2003) 44 (2015) 15135–15144; doi:10.1039/c5dt00904a

data_7034910
_publ_section_title
;
 Synthesis, characterization, photophysics and electrochemical study of
 luminescent iridium(iii) complexes with isocyanoborate ligands.
;
_journal_issue                   34
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              15135
_journal_page_last               15144
_journal_paper_doi               10.1039/c5dt00904a
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C48 H31 B Cl F4 Ir N4, 1.5(C4 H10 O)'
_chemical_formula_sum            'C54 H46 B Cl F4 Ir N4 O1.5'
_chemical_formula_weight         1089.41
_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
_atom_sites_solution_primary     direct
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_audit_creation_date
;
'Fri Sep 19 09:53:04 2014'
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_audit_update_record
;
2015-02-23 deposited with the CCDC.
2015-03-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.0
_cell_angle_beta                 105.839(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.5174(6)
_cell_length_b                   17.2287(4)
_cell_length_c                   17.8271(5)
_cell_measurement_reflns_used    10656
_cell_measurement_temperature    133(2)
_cell_measurement_theta_max      71.5138
_cell_measurement_theta_min      3.7811
_cell_volume                     4880.5(3)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      133(2)
_diffrn_detector_area_resol_mean 16.1270
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_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
  1 omega   -7.00   32.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000 -180.0000 39

  2 omega   -8.00   40.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -99.0000  -30.0000 48

  3 omega   33.00   60.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -        0.0000 -178.0000  -90.0000 27

  4 omega -126.00  -37.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -      -55.0000  -37.0000 -150.0000 89

  5 omega   74.00  123.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000  120.0000 49

  6 omega   73.00  125.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000   60.0000 52

  7 omega   38.00  105.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000   57.0000  120.0000 67

  8 omega   88.00  122.00   1.0000   12.0000
omega____ theta____ kappa____ phi______ frames
    -       55.0000  125.0000 -180.0000 34

  9 omega  -26.00    0.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      -64.0000   25.0000  120.0000 26

 10 omega   38.00   71.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   90.0000 33

 11 omega   41.00   67.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000   30.0000 26

 12 omega  104.00  168.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000   50.0000  -90.0000 64

 13 omega   39.00   65.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -90.0000 26

 14 omega   38.00   65.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000   30.0000 27

 15 omega   42.00   68.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000    0.0000 26

 16 omega   39.00   66.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  150.0000 27

 17 omega   41.00   69.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000 -180.0000 28

 18 omega   38.00   63.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  -60.0000 25

 19 omega   49.00   75.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -150.0000 26

 20 omega  135.00  160.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  111.0000 -120.0000 25

 21 omega   46.00   82.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -50.0000 -120.0000 36

 22 omega   41.00   68.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -37.0000  120.0000 27

 23 omega   40.00   69.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000  -25.0000 -120.0000 29

 24 omega  130.00  177.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000    0.0000 -120.0000 47

 25 omega   47.00  110.00   1.0000   24.0000
omega____ theta____ kappa____ phi______ frames
    -      110.0000    0.0000 -120.0000 63
;
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '\w scans'
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_diffrn_orient_matrix_UB_12      0.0051708000
_diffrn_orient_matrix_UB_13      0.0185820000
_diffrn_orient_matrix_UB_21      0.0085892000
_diffrn_orient_matrix_UB_22      -0.0646655000
_diffrn_orient_matrix_UB_23      0.0613844000
_diffrn_orient_matrix_UB_31      -0.0008277000
_diffrn_orient_matrix_UB_32      -0.0615153000
_diffrn_orient_matrix_UB_33      -0.0629502000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0499
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20142
_diffrn_reflns_theta_full        71.65
_diffrn_reflns_theta_max         71.65
_diffrn_reflns_theta_min         3.78
_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.287
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'yellowish green'
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.290
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     626
_refine_ls_number_reflns         9406
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0287
_refine_ls_R_factor_gt           0.0271
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0495P)^2^+0.9667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0744
_reflns_number_gt                8898
_reflns_number_total             9406
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt00904a2.cif
_cod_data_source_block           091814a_peter
_cod_depositor_comments
'Adding full bibliography for 7034908--7034910.cif.'
_cod_original_cell_volume        4880.5(2)
_cod_original_formula_sum        'C54 H46 B Cl F4 Ir N4 O1.50'
_cod_database_code               7034910
_cell_oxdiff_angle_alpha         90.003(4)
_cell_oxdiff_angle_beta          105.811(4)
_cell_oxdiff_angle_gamma         89.965(4)
_cell_oxdiff_length_a            16.5214(7)
_cell_oxdiff_length_b            17.2321(8)
_cell_oxdiff_length_c            17.8168(8)
_cell_oxdiff_measurement_reflns_used 10656
_cell_oxdiff_volume              4880.5(4)
_reflns_odcompleteness_completeness 98.49
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.51