Conversion from ILCT to LLCT/MLCT Excited State by Heavy Metal Ion Binding in Iridium(III) Complexes with Functionalized 2,2′-Bipyridyl Ligands
Zhao, Na; Wu, Yu-Hui; Wen, Hui-Min; Zhang, Xu; Chen, Zhong-Ning; Organometallics 28 (2009) 5603–; doi:10.1021/om900334f

data_4069642
_publ_section_title
;
 Conversion from ILCT to LLCT/MLCT Excited State by Heavy Metal Ion
 Binding in Iridium(III) Complexes with Functionalized
 2,2&#x2032;-Bipyridyl Ligands
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              5603
_journal_paper_doi               10.1021/om900334f
_journal_volume                  28
_journal_year                    2009
_chemical_formula_sum            'C46 H34 F6 Ir N6 P'
_chemical_formula_weight         1007.96
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.918(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.081(5)
_cell_length_b                   12.896(4)
_cell_length_c                   18.368(5)
_cell_measurement_reflns_used    7988
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      2.1894
_cell_volume                     3997(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30928
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    3.451
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7506
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.8200
_exptl_crystal_size_mid          0.1500
_exptl_crystal_size_min          0.0400
_refine_diff_density_max         2.006
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.309
_refine_ls_extinction_coef       0.0063(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     542
_refine_ls_number_reflns         9116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.137
_refine_ls_R_factor_all          0.0776
_refine_ls_R_factor_gt           0.0560
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0914P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1676
_reflns_number_gt                7033
_reflns_number_total             9116
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om900334f_si_001.cif
_cod_data_source_block           z
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4069642