Structural and Photophysical Properties of Coordination Networks Combining [Ru(bipy)(CN)4]2- Anions and Lanthanide(III) Cations: Rates of Photoinduced Ru-to-Lanthanide Energy Transfer and Sensitized Near-Infrared Luminescence
Graham M. Davies; Simon J. A. Pope; Harry Adams; Stephen Faulkner; Michael D. Ward; Inorganic Chemistry 44 (2005) 4656–4665; doi:10.1021/ic050512k

data_4309137
_publ_contact_author
; 
        Prof. Mike Ward
        Department of Chemistry
        University of Sheffield
        SHEFFIELD
        S3 7HF
;
_publ_contact_author_email       m.d.ward@sheffield.ac.uk
_publ_contact_author_fax         '0114 2229346'
_publ_section_title
;
Structural and Photophysical Properties of Coordination Networks Combining
[Ru(bipy)(CN)4]2- Anions and Lanthanide(III) Cations: Rates of
Photoinduced Ru-to-Lanthanide Energy Transfer and Sensitized Near-Infrared
Luminescence
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4656
_journal_page_last               4665
_journal_paper_doi               10.1021/ic050512k
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C14 H27 K0.5 N6 O9.5 Pr0.5 Ru'
_chemical_formula_weight         622.49
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 115.048(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.006(2)
_cell_length_b                   29.787(7)
_cell_length_c                   9.505(2)
_cell_measurement_temperature    150(2)
_cell_volume                     2310.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       '\w rotation with narrow frames'
_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  0.1236
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            26223
_diffrn_reflns_theta_full        27.60
_diffrn_reflns_theta_max         27.60
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.856
_exptl_absorpt_correction_T_max  0.6748
_exptl_absorpt_correction_T_min  0.5467
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.790
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.23
_refine_diff_density_max         4.127
_refine_diff_density_min         -2.021
_refine_diff_density_rms         0.235
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         5376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0593
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1173P)^2^+6.2901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1869
_reflns_number_gt                4016
_reflns_number_total             5376
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050512ksi20050405_021846_1.cif
_cod_data_source_block           imw84g
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2310.0(10)
_cod_original_formula_sum        'C14 H27 K0.50 N6 O9.50 Pr0.50 Ru'
_cod_database_code               4309137