Dendrimers with a Photoactive and Redox-Active [Ru(bpy)3]2±Type Core: Photophysical Properties, Electrochemical Behavior, and Excited-State Electron-Transfer Reactions
Fritz Vögtle; Marcus Plevoets; Martin Nieger; Gianluca C. Azzellini; Alberto Credi; Luisa De Cola; Valeria De Marchis; Margherita Venturi; Vincenzo Balzani; Journal of the American Chemical Society 121 (1999) 6290–6298; doi:10.1021/ja990430t

data_4116432
_publ_section_title
;
 Dendrimers with a Photoactive and Redox-Active [Ru(bpy)3]2+-Type Core:
 Photophysical Properties, Electrochemical Behavior, and Excited-State
 Electron-Transfer Reactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              6290
_journal_page_last               6298
_journal_paper_doi               10.1021/ja990430t
_journal_volume                  121
_journal_year                    1999
_chemical_formula_sum            'C110 H96 N2 O12'
_chemical_formula_weight         1637.89
_chemical_name_systematic
;
4,4'-bis[[3'',5''-bis[3''',5'''-bis(benzyloxy)]benzyloxy]phenylethyl]-2,2'-b
ipyridine
;
_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
_cell_angle_alpha                81.47(1)
_cell_angle_beta                 75.94(1)
_cell_angle_gamma                73.40(1)
_cell_formula_units_Z            1
_cell_length_a                   10.096(1)
_cell_length_b                   11.270(1)
_cell_length_c                   20.127(1)
_cell_measurement_temperature    123(2)
_cell_volume                     2121.2(3)
_computing_cell_refinement       DENZO-NMS
_computing_data_collection       Kappa-CCD
_computing_data_reduction        DENZO-NMS
_computing_molecular_graphics    XP
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_measurement_device       Kappa-CCD
_diffrn_measurement_method       'phi-rotation, 0.5 deg'
_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  0.0608
_diffrn_reflns_av_sigmaI/netI    0.1442
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            12136
_diffrn_reflns_theta_max         28.20
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.083
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.147
_refine_diff_density_min         -0.179
_refine_diff_density_rms         0.032
_refine_ls_extinction_coef       0.0090(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   0.763
_refine_ls_goodness_of_fit_obs   1.031
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         6828
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.572
_refine_ls_restrained_S_obs      1.031
_refine_ls_R_factor_all          0.1133
_refine_ls_R_factor_obs          0.0391
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0243P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         '0.1669; 0.0810 (8 suppressed refl)'
_refine_ls_wR_factor_obs         0.0708
_reflns_number_observed          3171
_reflns_number_total             6836
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja990430t.cif
_cod_data_source_block           v300ccd
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0243P)^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^)+(0.0243P)^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_database_code               4116432