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_7010957
_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            'C44 H36 Cl2 F12 N10 P2 Pt Ru'
_chemical_formula_weight         1361.83
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.006(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.7911(15)
_cell_length_b                   14.057(3)
_cell_length_c                   31.308(5)
_cell_measurement_temperature    173(2)
_cell_volume                     4702.8(14)
_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      173(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.1175
_diffrn_reflns_av_sigmaI/netI    0.0834
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            31350
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.59
_exptl_absorpt_coefficient_mu    3.569
_exptl_absorpt_correction_T_max  0.67
_exptl_absorpt_correction_T_min  0.48
_exptl_absorpt_correction_type   'Empirical, pseudo-azimuthal scan (SADABS)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.923
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.064
_refine_diff_density_min         -1.356
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     651
_refine_ls_number_reflns         6142
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1042
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0392P)^2^+52.5421P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1287
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                4547
_reflns_number_total             6142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b105864a.txt
_cod_data_source_block           rupts
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010957