Energy-Transfer Rate in Crystals of Double-Complex Salts Composed of [Ru(N-N)3]2+ (N-N = 2,2'-Bipyridine or 1,10-Phenanthroline) and [Cr(CN)6]3-: Effect of Relative Orientation between Donor and Acceptor
Takuhiro Otsuka; Akiko Sekine; Naoki Fujigasaki; Yuji Ohashi; Youkoh Kaizu; Inorganic Chemistry 40 (2001) 3406–3412; doi:10.1021/ic0013936

data_4319940
_publ_section_title
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 Energy-Transfer Rate in Crystals of Double-Complex Salts Composed of
 [Ru(N-N)3]2+ (N-N = 2,2'-Bipyridine or 1,10-Phenanthroline) and
 [Cr(CN)6]3-: Effect of Relative Orientation between Donor and Acceptor
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3406
_journal_page_last               3412
_journal_paper_doi               10.1021/ic0013936
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C66 H48 Br Cr N18 O8 Ru2'
_chemical_formula_weight         1555.27
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.531(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   22.414(3)
_cell_length_b                   13.814(4)
_cell_length_c                   22.299(4)
_cell_measurement_temperature    296(2)
_cell_volume                     6904(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1504
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8256
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.232
_exptl_crystal_density_diffrn    1.496
_exptl_crystal_F_000             3124
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.517
_refine_diff_density_min         -0.790
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.963
_refine_ls_goodness_of_fit_obs   1.126
_refine_ls_matrix_type           full
_refine_ls_number_parameters     866
_refine_ls_number_reflns         6831
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.073
_refine_ls_restrained_S_obs      1.126
_refine_ls_R_factor_all          0.1691
_refine_ls_R_factor_obs          0.0553
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0421P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1298
_refine_ls_wR_factor_obs         0.0942
_reflns_number_observed          4293
_reflns_number_total             8256
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic0013936_3.cif
_cod_data_source_block           shelxl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0421P)^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^)+( 0.0421P)^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 
;
_cod_original_cell_volume        6904.0(27)
_cod_database_code               4319940