Synthesis, X-ray Structure, and Electrochemical and Excited-State Properties of Multicomponent Complexes Made of a [Ru(Tpy)2]2+ Unit Covalently Linked to a [2]-Catenate Moiety. Controlling the Energy-Transfer Direction by Changing the Catenate Metal Ion
Diego J. Cárdenas; Jean-Paul Collin; Pablo Gaviña; Jean-Pierre Sauvage; André De Cian; Jean Fischer; Nicola Armaroli; Lucia Flamigni; Veronica Vicinelli; Vincenzo Balzani; Journal of the American Chemical Society 121 (1999) 5481–5488; doi:10.1021/ja990036v

data_4116415
_publ_contact_author_email       fischer@chimie.u-strasbg.fr
_publ_contact_author_fax         '+33 (0)3 88 41 53 63'
_publ_contact_author_name
;
Fischer Jean for this file
;
_publ_contact_author_phone       '+33 (0)3 88 41 60 58'
_publ_section_title
;
 Synthesis, X-ray Structure, and Electrochemical and Excited-State
 Properties of Multicomponent Complexes Made of a [Ru(Tpy)2]2+ Unit
 Covalently Linked to a [2]-Catenate Moiety. Controlling the
 Energy-Transfer Direction by Changing the Catenate Metal Ion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5481
_journal_page_last               5488
_journal_paper_doi               10.1021/ja990036v
_journal_volume                  121
_journal_year                    1999
_chemical_formula_moiety         'C126 H120 Ag F18 N10 O11 P3 Ru'
_chemical_formula_sum            'C126 H120 Ag F18 N10 O11 P3 Ru'
_chemical_formula_weight         2594.25
_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'
_cell_angle_alpha                112.265(7)
_cell_angle_beta                 103.620(7)
_cell_angle_gamma                97.633(7)
_cell_formula_units_Z            2
_cell_length_a                   17.742(2)
_cell_length_b                   18.815(2)
_cell_length_c                   21.564(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173
_cell_measurement_theta_max      20.5
_cell_measurement_theta_min      17.9
_cell_volume                     6274.0(12)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      173
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.043
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            21820
_diffrn_reflns_theta_max         24.63
_diffrn_reflns_theta_min         2.5
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9401
_exptl_absorpt_correction_type   psi_scans_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.37
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2664
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.125
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   5.532
_refine_ls_goodness_of_fit_obs   1.800
_refine_ls_hydrogen_treatment    included_not_refined
_refine_ls_matrix_type           full
_refine_ls_number_constraints    30
_refine_ls_number_parameters     1412
_refine_ls_number_reflns         11068
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.166
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.013
_refine_ls_shift/esd_mean        0.007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.253
_refine_ls_wR_factor_obs         0.097
_reflns_number_observed          11068
_reflns_number_total             21186
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ja990036v_1.cif
_cod_data_source_block           ST976
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6273(2)
_cod_database_code               4116415