Inefficient Crystal Packing in Chiral [Ru(phen)3](PF6)2 Enables Oxygen Molecule Quenching of the Solid-State MLCT Emission
Kari A. McGee; Kent R. Mann; Journal of the American Chemical Society 131 (2009) 1896–1902; doi:10.1021/ja8075605

data_4103882
_publ_section_title
;
 Inefficient Crystal Packing in Chiral [Ru(phen)3](PF6)2 Enables Oxygen
 Molecule Quenching of the Solid-State MLCT Emission
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1896
_journal_page_last               1902
_journal_paper_doi               10.1021/ja8075605
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety         '2(C36 H24 N6 Ru), C7 H8, 4(F6 P), 2 (C2 H3 N)'
_chemical_formula_sum            'C83 H62 F24 N14 P4 Ru2'
_chemical_formula_weight         2037.49
_chemical_name_common            06235b
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.5737(9)
_cell_length_b                   25.5737(9)
_cell_length_c                   12.5736(9)
_cell_measurement_reflns_used    3417
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.8595
_cell_measurement_theta_min      2.2715
_cell_volume                     8223.3(7)
_computing_cell_refinement       'SAINT, Bruker'
_computing_data_collection       'SMART, Bruker'
_computing_data_reduction        'SAINT, Bruker'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Siemens SMART Platform CCD'
_diffrn_measurement_method       'area detector, omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_sigmaI/netI    0.1221
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            38241
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         0.80
_exptl_absorpt_coefficient_mu    0.556
_exptl_absorpt_correction_T_max  0.9835
_exptl_absorpt_correction_T_min  0.7686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4088
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.731
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.102
_refine_ls_abs_structure_details
'Flack H D (1983), 6777 Friedel pairs, Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1130
_refine_ls_number_reflns         14398
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.0730
_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^)+(0.0873P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1549
_refine_ls_wR_factor_ref         0.1755
_reflns_number_gt                9680
_reflns_number_total             14398
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja8075605_si_002.cif
_cod_data_source_block           06235b
_cod_database_code               4103882