Derivatives of the [Ru(bipy)(CN)4]2â€“ chromophore with pendant pyridyl-based binding sites: synthesis, pH dependent-luminescence, and time-resolved infrared spectroscopic studies
Encinas, Susana; Morales, Angeles Farran; Barigelletti, Francesco; Barthram, Anita M.; White, Claire M.; Couchman, Samantha M.; Jeffery, John C.; Ward, Michael D.; Grills, David C.; George, Michael W.; Journal of the Chemical Society, Dalton Transactions  (2001) 3312–; doi:10.1039/b105864a

data_7010956
_publ_section_title
;
 Derivatives of the [Ru(bipy)(CN)4]2\^a&#x20AC;&#x201C; chromophore
 with pendant pyridyl-based binding sites: synthesis, pH
 dependent-luminescence, and time-resolved infrared spectroscopic
 studies
;
_journal_issue                   22
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3312
_journal_paper_doi               10.1039/b105864a
_journal_year                    2001
_chemical_formula_sum            'C60 H80 F12 N7 O2.5 P2 Ru'
_chemical_formula_weight         1330.32
_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                76.14(3)
_cell_angle_beta                 81.46(5)
_cell_angle_gamma                75.21(4)
_cell_formula_units_Z            2
_cell_length_a                   11.728(4)
_cell_length_b                   16.034(6)
_cell_length_c                   18.486(6)
_cell_measurement_temperature    173(2)
_cell_volume                     3249(2)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        XPREP
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Siemens SMART Area Detector'
_diffrn_measurement_method
'\w rotation with narrow frames (0.3 degrees)'
_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  0.1102
_diffrn_reflns_av_sigmaI/netI    0.1458
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22259
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.372
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1382
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     792
_refine_ls_number_reflns         8486
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.1601
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1443P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2363
_refine_ls_wR_factor_ref         0.2724
_reflns_number_gt                4962
_reflns_number_total             8486
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105864a.txt
_cod_data_source_block           srupen
_cod_original_cell_volume        3249.3(19)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C60 H80 F12 N7 O2.50 P2 Ru'
_cod_database_code               7010956