A facile color-tuning strategy for constructing a library of Ir(iii) complexes with fine-tuned phosphorescence from bluish green to red using a synergetic substituent effect of -OCH3 and -CN at only the C-ring of C/Ν ligand
Yan Jiao; Ming Li; Ning Wang; Tao Lu; Liang Zhou; Yan Huang; Zhiyun Lu; Daibing Luo; Xuemei Pu; Journal of Materials Chemistry C 4 (2016) 4269–4277; doi:10.1039/C6TC00153J

data_7234728
_publ_section_title
;
 A facile color-tuning strategy for constructing a library of Ir(iii)
 complexes with fine-tuned phosphorescence from bluish green to red using
 a synergetic substituent effect of -OCH3 and -CN at only the C-ring of
 C/\N ligand
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              4269
_journal_page_last               4277
_journal_paper_doi               10.1039/C6TC00153J
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C47 H35 Ir N6 O4'
_chemical_formula_sum            'C47 H35 Ir N6 O4'
_chemical_formula_weight         940.01
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_cell_angle_alpha                107.588(4)
_cell_angle_beta                 97.441(3)
_cell_angle_gamma                110.780(4)
_cell_formula_units_Z            2
_cell_length_a                   12.9834(5)
_cell_length_b                   12.9966(6)
_cell_length_c                   17.3152(7)
_cell_measurement_reflns_used    11085
_cell_measurement_temperature    143.00(10)
_cell_measurement_theta_max      29.1100
_cell_measurement_theta_min      3.3050
_cell_volume                     2510.5(2)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      143.00(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega  -37.00    3.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611  -77.0000 -180.0000 40

  2 omega  -80.00  -53.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611  -77.0000 -180.0000 27

  3 omega  -17.00   21.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611  -99.0000  -30.0000 38

  4 omega  -61.00  -35.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611 -178.0000 -150.0000 26

  5 omega   -2.00   86.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580   57.0000   90.0000 88

  6 omega   10.00   68.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580   57.0000  150.0000 58

  7 omega   -6.00   84.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580   38.0000    0.0000 90

  8 omega  -53.00   45.00   1.0000   15.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580  -38.0000 -180.0000 98
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0451702000
_diffrn_orient_matrix_UB_12      0.0547353000
_diffrn_orient_matrix_UB_13      0.0274122000
_diffrn_orient_matrix_UB_21      0.0147041000
_diffrn_orient_matrix_UB_22      -0.0286556000
_diffrn_orient_matrix_UB_23      0.0257719000
_diffrn_orient_matrix_UB_31      0.0376422000
_diffrn_orient_matrix_UB_32      -0.0122282000
_diffrn_orient_matrix_UB_33      -0.0238998000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22497
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.988
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.701
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83802
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.244
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         15.347
_refine_diff_density_min         -3.127
_refine_diff_density_rms         0.358
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         10246
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.1010
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.1698P)^2^+55.1827P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2738
_refine_ls_wR_factor_ref         0.2790
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9045
_reflns_number_total             10246
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-4269.cif
_cod_data_source_block           131224_s3_lm
_cod_database_code               7234728
_chemical_oxdiff_formula         c12h12n1o5ir1
_shelx_estimated_absorpt_t_max   0.614
_shelx_estimated_absorpt_t_min   0.498
_reflns_odcompleteness_completeness 99.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(N4)
Uanis(O1) = Uanis(O2)
Uanis(C9) = Uanis(C11) = Uanis(C12) = Uanis(C22) = Uanis(C27) = Uanis(C29) =
Uanis(C30) = Uanis(C32) = Uanis(C35) = Uanis(C24)
3.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C10(H10), C13(H13), C15(H15), C16(H16),
 C17(H17), C18(H18), C19(H19), C23(H23), C24(H24), C25(H25), C26(H26), C31(H31),
  C34(H34), C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C44(H44)
3.b Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C42(H42a,H42b,H42c), C46(H46a,H46b,H46c), C47(H47a,H47b,
 H47c)
;
_shelx_res_checksum              18135
_shelx_hkl_checksum              61063