Turning On MLCT Phosphorescence of Iridium(III)–Borane Conjugates upon Fluoride Binding
Vadavi, Ramesh S.; Kim, Hyungjun; Lee, Kang Mun; Kim, Taewon; Lee, Junseong; Lee, Yoon Sup; Lee, Min Hyung; Organometallics 31 (2012) 31–; doi:10.1021/om2008937

data_4067899
_publ_section_title
;
 Turning On MLCT Phosphorescence of Iridium(III)--Borane Conjugates upon
 Fluoride Binding
;
_journal_issue                   1
_journal_name_full               Organometallics
_journal_page_first              31
_journal_paper_doi               10.1021/om2008937
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety 'C47 H42 B F N2 O2 Ir, C8 H20 N, C2 H3N, 0.5(C4 H10 O)'
_chemical_formula_sum            'C59 H70 B F Ir N4 O2.5'
_chemical_formula_weight         1097.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.943(5)
_cell_angle_beta                 110.070(5)
_cell_angle_gamma                118.884(4)
_cell_formula_units_Z            4
_cell_length_a                   18.066(3)
_cell_length_b                   18.590(3)
_cell_length_c                   20.431(3)
_cell_measurement_reflns_used    16079
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.45
_cell_measurement_theta_min      1.09
_cell_volume                     5503.0(16)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX II'
_computing_data_reduction        'Bruker APEX II'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0666
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            58381
_diffrn_reflns_theta_full        23.45
_diffrn_reflns_theta_max         23.45
_diffrn_reflns_theta_min         1.09
_exptl_absorpt_coefficient_mu    2.474
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.175
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1335
_refine_ls_number_reflns         16079
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.1271
_reflns_number_gt                10915
_reflns_number_total             16079
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om2008937_si_003.cif
_cod_data_source_block           2F
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

2025-11-10
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C118 H140 B2 F2 Ir2 N8 O5'
_cod_original_formula_weight         2194.40
_cod_original_formula_moiety         C110H124B2F2N6O4Ir2(CH3CN)2(C4H10O)
_cod_original_formula_units_Z            2
_cod_original_cell_volume        5502.8(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4067899