B- and N-embedded color-tunable phosphorescent iridium complexes and B−N lewis adducts with intriguing structural and optical changes
li, qiuxia; Shi, Chao; Huang, Manli; Wei, Xing; Yan, Hong; Yang, Chuluo; Yuan, Aihua; Chemical Science  (2019) –; doi:10.1039/C8SC04252G

data_1550492
_publ_section_title
;
 B- and N-embedded color-tunable phosphorescent iridium complexes and
 B&#x2212;N lewis adducts with intriguing structural and optical changes
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/C8SC04252G
_journal_year                    2019
_chemical_formula_sum            'C65 H55 B2 Ir N6 O6'
_chemical_formula_weight         1229.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2018-08-03 deposited with the CCDC.
2019-01-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 103.462(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7138(5)
_cell_length_b                   25.8579(4)
_cell_length_c                   16.5041(5)
_cell_measurement_reflns_used    9227
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.25
_cell_measurement_theta_min      2.49
_cell_volume                     6936.8(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'APEX2 CCD detector'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0977
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            84639
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.923
_diffrn_reflns_theta_min         1.480
_exptl_absorpt_coefficient_mu    1.973
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       orange
_exptl_crystal_F_000             2488
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.216
_refine_diff_density_min         -1.577
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     727
_refine_ls_number_reflns         16178
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0375
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0760
_refine_ls_wR_factor_ref         0.0805
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12057
_reflns_number_total             16178
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc04252g2.cif
_cod_data_source_block           Ir-BB-DMAP
_cod_database_code               1550492
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.671
_shelx_estimated_absorpt_t_max   0.718
_shelx_res_checksum              96380
_shelx_fab_checksum              66702