Tuning and Switching MLCT Phosphorescence of [Ru(bpy)3]2+ Complexes with Triarylboranes and Anions
Yi Sun; Zachary M. Hudson; Yingli Rao; Suning Wang; Inorganic Chemistry 50 (2011) 3373–3378; doi:10.1021/ic1021966

data_4324852
_publ_section_title
;
 Tuning and Switching MLCT Phosphorescence of [Ru(bpy)3]2+ Complexes with
 Triarylboranes and Anions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3373
_journal_page_last               3378
_journal_paper_doi               10.1021/ic1021966
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C94 H106 B2 F12 N6 O0 P2 Ru'
_chemical_formula_weight         1732.48
_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                111.458(2)
_cell_angle_beta                 92.169(2)
_cell_angle_gamma                105.539(2)
_cell_formula_units_Z            2
_cell_length_a                   15.6063(5)
_cell_length_b                   17.0972(5)
_cell_length_c                   21.3255(7)
_cell_measurement_reflns_used    1665
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      16.72
_cell_measurement_theta_min      2.62
_cell_volume                     5043.3(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w 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  0.1310
_diffrn_reflns_av_sigmaI/netI    0.2128
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            46318
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.252
_exptl_absorpt_correction_T_max  0.9950
_exptl_absorpt_correction_T_min  0.9513
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.141
_exptl_crystal_description       thin
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.948
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.927
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     942
_refine_ls_number_reflns         19653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1921
_refine_ls_R_factor_gt           0.0910
_refine_ls_shift/su_max          0.889
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2063
_refine_ls_wR_factor_ref         0.2459
_reflns_number_gt                7663
_reflns_number_total             19653
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1021966_si_002.cif
_cod_data_source_block           sun7a
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