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_4332335
_publ_section_title
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 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
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_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            'C26 H46 F12 N6 O P2 Ru'
_chemical_formula_weight         849.70
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
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_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6939(2)
_cell_length_b                   10.2598(3)
_cell_length_c                   34.0818(9)
_cell_measurement_reflns_used    9529
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      2.4
_cell_volume                     3389.69(15)
_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 0.990
_diffrn_measured_fraction_theta_max 0.990
_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
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_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            28751
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.656
_exptl_absorpt_correction_T_max  0.9617
_exptl_absorpt_correction_T_min  0.9024
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
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_refine_diff_density_max         1.061
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.503(19)
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_refine_ls_number_parameters     552
_refine_ls_number_reflns         8350
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0427
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.414
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0265P)^2^+1.8898P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0641
_refine_ls_wR_factor_ref         0.0669
_reflns_number_gt                7460
_reflns_number_total             8350
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0602547sup1.cif
_cod_data_source_block           dtet
_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 
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_cod_original_sg_symbol_H-M      P212121
_cod_database_code               4332335