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_7234730
_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      tetragonal
_space_group_IT_number           92
_space_group_name_Hall           'P 4abw 2nw'
_space_group_name_H-M_alt        'P 41 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.1742(3)
_cell_length_b                   13.1742(3)
_cell_length_c                   28.3375(8)
_cell_measurement_reflns_used    8185
_cell_measurement_temperature    143.05(10)
_cell_measurement_theta_max      27.4650
_cell_measurement_theta_min      3.4480
_cell_volume                     4918.2(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    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      143.05(10)
_diffrn_detector_area_resol_mean 16.0874
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
  1 omega  -57.00  -24.60   0.6000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611  162.0000  161.0000 54

  2 omega  -41.00  -15.80   0.6000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611  117.0000   11.0000 42

  3 omega   30.00   68.40   0.6000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580 -117.0000  -76.0000 64

  4 omega   33.00   58.20   0.6000    4.0000
omega____ theta____ kappa____ phi______ frames
    -       19.1580 -162.0000  133.0000 42

  5 omega  -89.00  -35.60   0.6000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611 -178.0000   30.0000 89

  6 omega  -23.00   22.00   0.6000    4.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.3611  -99.0000  120.0000 75
;
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0285259000
_diffrn_orient_matrix_UB_12      -0.0078970000
_diffrn_orient_matrix_UB_13      -0.0209202000
_diffrn_orient_matrix_UB_21      0.0456517000
_diffrn_orient_matrix_UB_22      0.0022983000
_diffrn_orient_matrix_UB_23      0.0132535000
_diffrn_orient_matrix_UB_31      -0.0022379000
_diffrn_orient_matrix_UB_32      -0.0531594000
_diffrn_orient_matrix_UB_33      0.0036677000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_unetI/netI     0.0598
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20399
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.175
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91258
_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    1.269
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.551
_refine_diff_density_min         -2.854
_refine_diff_density_rms         0.144
_refine_ls_abs_structure_details
;
 Flack x determined using 1832 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   0.036(7)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         5010
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0597
_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^)+(0.0291P)^2^+31.1132P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1279
_reflns_Friedel_coverage         0.716
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                4686
_reflns_number_total             5010
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            J-Mater-Chem-C-2016-4-4269.cif
_cod_data_source_block           131224_s2_lm
_cod_original_cell_volume        4918.3(2)
_cod_database_code               7234730
_chemical_oxdiff_formula         c12h12n1o5ir1
_shelx_estimated_absorpt_t_max   0.608
_shelx_estimated_absorpt_t_min   0.492
_reflns_odcompleteness_completeness 99.36
_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(C9) = Uanis(C10)
Uanis(C16) = Uanis(C17) = Uanis(C18) = Uanis(C19) = Uanis(C5)
Uanis(C23) = Uanis(C24)
Uanis(O2) = Uanis(O1)
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)
3.b Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C24(H24a,H24b,H24c)
;
_shelx_res_checksum              1674
_shelx_hkl_checksum              49751