Structural and Photophysical Properties of Adducts of [Ru(bipy)(CN)4]2- with Different Metal Cations: Metallochromism and Its Use in Switching Photoinduced Energy Transfer
Theodore Lazarides; Timothy L. Easun; Claire Veyne-Marti; Wassim Z. Alsindi; Michael W. George; Nina Deppermann; Christopher A. Hunter; Harry Adams; Michael D. Ward; Journal of the American Chemical Society 129 (2007) 4014–4027; doi:10.1021/ja068436n

data_4109250
_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 Adducts of [Ru(bipy)(CN)4]2-
 with Different Metal Cations: Metallochromism and Its Use in Switching
 Photoinduced Energy Transfer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4014
_journal_page_last               4027
_journal_paper_doi               10.1021/ja068436n
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C14 H20 Ba N6 O6 Ru'
_chemical_formula_weight         606.77
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                85.509(7)
_cell_angle_beta                 77.865(6)
_cell_angle_gamma                83.595(6)
_cell_formula_units_Z            2
_cell_length_a                   6.8534(11)
_cell_length_b                   10.6185(17)
_cell_length_c                   14.069(2)
_cell_measurement_temperature    103(2)
_cell_volume                     993.1(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-2'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0230
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11994
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         27.77
_diffrn_reflns_theta_min         1.48
_exptl_absorpt_coefficient_mu    2.774
_exptl_absorpt_correction_T_max  0.5438
_exptl_absorpt_correction_T_min  0.5105
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_description       block
_exptl_crystal_F_000             588
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.426
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.113
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     257
_refine_ls_number_reflns         4593
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0181
_refine_ls_R_factor_gt           0.0180
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0128P)^2^+1.3394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0464
_refine_ls_wR_factor_ref         0.0466
_reflns_number_gt                4553
_reflns_number_total             4593
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja068436nsi20070122_062933_4.cif
_cod_data_source_block           imw760
_cod_database_code               4109250