Room temperature phosphorescent triarylborane functionalized iridium complexes.
Kumar, George Rajendra; Behera, Santosh Kumar; Thilagar, Pakkirisamy; Dalton transactions (Cambridge, England : 2003) 48 (2019) 6817–6823; doi:10.1039/c9dt00590k

data_7701682
_publ_section_title
;
 Room temperature phosphorescent triarylborane functionalized iridium
 complexes.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6817
_journal_page_last               6823
_journal_paper_doi               10.1039/c9dt00590k
_journal_volume                  48
_journal_year                    2019
_chemical_absolute_configuration unk
_chemical_formula_moiety         'C59 H56 B Ir N2 O2 S2'
_chemical_formula_sum            'C59 H56 B Ir N2 O2 S2'
_chemical_formula_weight         1092.29
_space_group_crystal_system      orthorhombic
_space_group_IT_number           41
_space_group_name_Hall           'C -2ac 2'
_space_group_name_H-M_alt        'C 2 e b'
_symmetry_Int_Tables_number      41
_audit_creation_date             2018-06-22
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_audit_update_record
;
2018-07-02 deposited with the CCDC.	2019-03-28 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 90.000(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   36.340(5)
_cell_length_b                   13.930(5)
_cell_length_c                   11.615(5)
_cell_measurement_reflns_used    6690
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.64
_cell_measurement_theta_min      2.24
_cell_volume                     5880(3)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.9742
_diffrn_measured_fraction_theta_max 0.9742
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0388
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            45371
_diffrn_reflns_theta_full        27.6363
_diffrn_reflns_theta_max         27.64
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    2.380
_exptl_crystal_density_diffrn    1.2338
_exptl_crystal_description       Needle
_exptl_crystal_F_000             2212.5521
_refine_diff_density_max         1.4642
_refine_diff_density_min         -1.1025
_refine_diff_density_rms         0.0920
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.081(13)
_refine_ls_d_res_high            0.7661
_refine_ls_d_res_low             9.0850
_refine_ls_goodness_of_fit_ref   0.9156
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    44
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6690
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.9156
_refine_ls_R_factor_all          0.0315
_refine_ls_R_factor_gt           0.0280
_refine_ls_shift/su_max          0.20
_refine_ls_shift/su_mean         0.2103
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0567P)^2^+13.9016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0759
_refine_ls_wR_factor_ref         0.0798
_reflns_Friedel_coverage         0.956
_reflns_limit_h_max              45
_reflns_limit_h_min              -47
_reflns_limit_k_max              18
_reflns_limit_k_min              -18
_reflns_limit_l_max              15
_reflns_limit_l_min              -15
_reflns_number_gt                6016
_reflns_number_total             6690
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            c9dt00590k2.cif
_cod_data_source_block           f
_cod_original_sg_symbol_Hall     ' A 2 -2ab (z,y,-x)'
_cod_original_sg_symbol_H-M      'C 2 c b'
_cod_database_code               7701682
_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.a Aromatic/amide H refined with riding coordinates:
 C9(H9), C10(H10), C11A(H11A), C16A(H16A), C27(H27), C25(H25), C1(H1), C2(H2),
 C3(H3), C4(H4)
2.b Idealised Me refined as rotating group:
 C14(H14a,H14b,H14c), C21(H21a,H21b,H21c), C22(H22a,H22b,H22c), C31(H31a,H31b,
 H31c), C29(H29a,H29b,H29c), C30(H30a,H30b,H30c)
;
_olex2_submission_special_instructions 'No special instructions were received'