Influence of the “Innocent” Ligands on the MLCT Excited-State Behavior of Mono(bipyridine)ruthenium(II) Complexes: A Comparison of X-ray Structures and 77 K Luminescence Properties
Chen, Yuan-Jang; Xie, Puhui; Heeg, Mary Jane; Endicott, John F.; Inorganic Chemistry 45 (2006) 6282–6297; doi:10.1021/ic0602547

data_4332332
_publ_section_title
;
 Influence of the &#x201C;Innocent&#x201D; Ligands on the MLCT
 Excited-State Behavior of Mono(bipyridine)ruthenium(II)
 Complexes:&#x00A0; A Comparison of X-ray Structures and 77 K Luminescence
 Properties
;
_journal_issue                   16
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6282
_journal_page_last               6297
_journal_paper_doi               10.1021/ic0602547
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C10.5 H23 F12 N6 O P2 Ru'
_chemical_formula_weight         640.36
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 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                 93.294(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.2905(2)
_cell_length_b                   17.7414(4)
_cell_length_c                   10.8096(2)
_cell_measurement_reflns_used    9053
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.
_cell_measurement_theta_min      2.75
_cell_volume                     2161.69(7)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker APEX2'
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEX2 kappa'
_diffrn_measurement_method       'Bruker APEX2'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            62307
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.53
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.8112
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'dark red/brown'
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.833
_refine_diff_density_min         -1.395
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       0.0010(5)
_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   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         6818
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0430
_refine_ls_shift/su_max          0.038
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0795P)^2^+2.3612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1237
_refine_ls_wR_factor_ref         0.1284
_reflns_number_gt                5811
_reflns_number_total             6818
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602547sup1.cif
_cod_data_source_block           faru6
_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 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2/c
_cod_original_formula_sum        'C10.50 H23 F12 N6 O P2 Ru'
_cod_database_code               4332332