Crystal Engineering as a Tool for Directed Radiationless Energy Transfer in Layered {Λ-[Ru(bpy)3]Δ-[Os(bpy)3]}(PF6)4
Josef Breu; Cornelius Kratzer; Hartmut Yersin; Journal of the American Chemical Society 122 (2000) 2548–2555; doi:10.1021/ja993104m

data_4115954
_publ_contact_author
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       Dr. Josef Breu
       Institut f\"ur Anorganische Chemie
       Universit\"at Regensburg
       D-93040 Regensburg
       Germany
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_publ_contact_author_email       Josef.Breu@chemie.uni-regensburg.de
_publ_contact_author_fax         '(+) 49 941 943 4983'
_publ_contact_author_phone       '(+) 49 941 943 4513'
_publ_section_title
;
 Crystal Engineering as a Tool for Directed Radiationless Energy Transfer
 in Layered {\L-[Ru(bpy)3]\D-[Os(bpy)3]}(PF6)4
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2548
_journal_page_last               2555
_journal_paper_doi               10.1021/ja993104m
_journal_volume                  122
_journal_year                    2000
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C30 H24 N6 Ru, C30 H24 N6 Os,  4(F6 P)'
_chemical_formula_sum            'C180 H144 F72 N36 Os3 P12 Ru3'
_chemical_formula_weight         5424.84
_chemical_name_systematic
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 \L--Tris(2,2'-bibpyridyl)ruthenium(II)\D--Tris(2,2'-bibpyridyl)osmium(II)
 Tetra(hexafluorophosphate)
;
_space_group_IT_number           143
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3'
_symmetry_space_group_name_H-M   'P 3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            1
_cell_length_a                   18.4189(10)
_cell_length_b                   18.4189(10)
_cell_length_c                   16.2309(9)
_cell_measurement_reflns_used    7998
_cell_measurement_temperature    105(1)
_cell_measurement_theta_max      25.8
_cell_measurement_theta_min      2.3
_cell_volume                     4768.7(5)
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution
'SIR97 (Altomare, Cascarano, Giacovazzo & Guagliardi, 1993)'
_diffrn_ambient_temperature      105(1)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            37137
_diffrn_reflns_reduction_process
;
 ?
;
_diffrn_reflns_theta_full        25.81
_diffrn_reflns_theta_max         25.81
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    2.46
_exptl_absorpt_correction_T_max  0.8340
_exptl_absorpt_correction_T_min  0.5006
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'from crystal shape (FACEIT, Stoe, 1998)'
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.889
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       'hexagonal prism'
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.165
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.103
_refine_ls_abs_structure_details 'Flack H.D. (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.004(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    'riding '
_refine_ls_matrix_type           full
_refine_ls_number_parameters     922
_refine_ls_number_reflns         12138
_refine_ls_number_restraints     655
_refine_ls_restrained_S_all      0.925
_refine_ls_R_factor_all          0.0299
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0503
_refine_ls_wR_factor_ref         0.0513
_reflns_number_gt                10828
_reflns_number_total             12138
_reflns_threshold_expression     >2sigma(i)
_cod_data_source_file            ja993104m_1.cif
_cod_data_source_block           \a-{\L-[Ru(bpy)~3~]\D-[Os(bpy)~3~]}(PF~6~)~4~
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0268P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4115954