Heteroleptic Cyclometalated Iridium(III) Complexes Supported by Triarylborylpicolinate Ligand: Ratiometric Turn-On Phosphorescence Response upon Fluoride Binding.
Sharma, Sanjeev; Kim, Hyungjun; Lee, Young Hoon; Kim, Taewon; Lee, Yoon Sup; Lee, Min Hyung; Inorganic chemistry 53 (2014) 8672–8680; doi:10.1021/ic501286m

data_4340727
_publ_section_title
;
 Heteroleptic Cyclometalated Iridium(III) Complexes Supported by
 Triarylborylpicolinate Ligand: Ratiometric Turn-On Phosphorescence
 Response upon Fluoride Binding.
;
_journal_issue                   16
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8672
_journal_page_last               8680
_journal_paper_doi               10.1021/ic501286m
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         C56H53B1Ir1N3O3
_chemical_formula_sum            'C56 H53 B Ir N3 O3'
_chemical_formula_weight         1019.02
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.212(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   18.698(4)
_cell_length_b                   15.749(3)
_cell_length_c                   32.287(9)
_cell_measurement_reflns_used    6569
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.03
_cell_measurement_theta_min      1.26
_cell_volume                     9508(4)
_computing_cell_refinement       'Bruker APEX II'
_computing_data_collection       'Bruker APEX 2'
_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      296(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  0.0826
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            50568
_diffrn_reflns_theta_full        22.33
_diffrn_reflns_theta_max         22.33
_diffrn_reflns_theta_min         1.26
_exptl_absorpt_coefficient_mu    2.856
_exptl_absorpt_correction_T_max  0.941
_exptl_absorpt_correction_T_min  0.930
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             4128
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.876
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     629
_refine_ls_number_reflns         6069
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0615
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0670P)^2^+22.4693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                4653
_reflns_number_total             6069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501286m_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4340727.cif.
;
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               4340727