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_4116416
_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         'C96 H84 N10 O8 Cu Ru.3PF6.3CH3OH.H2O'
_chemical_formula_sum            'C103 H104 Cu F18 N12 O12 P3 Ru'
_chemical_formula_weight         2301.55
_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                92.90(2)
_cell_angle_beta                 95.00(2)
_cell_angle_gamma                91.86(2)
_cell_formula_units_Z            2
_cell_length_a                   17.174(5)
_cell_length_b                   24.252(7)
_cell_length_c                   13.223(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    173
_cell_measurement_theta_max      21.4
_cell_measurement_theta_min      19.6
_cell_volume                     5476(3)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1994)
_computing_data_collection       'Philips/PW1100/16 software 1976'
_computing_data_reduction        'pwredu, local program'
_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_type  Philips_PW1100
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           Cu-K\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.333
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            13282
_diffrn_reflns_theta_max         54.07
_diffrn_reflns_theta_min         3.0
_diffrn_source                   xray_tube
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.594
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5301
_exptl_absorpt_correction_type   refdelf_(Walker_&_Stuart,_1983)
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.40
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.382
_refine_diff_density_min         -0.172
_refine_ls_abs_structure_details ' ?'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.883
_refine_ls_goodness_of_fit_ref   1.533
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     1301
_refine_ls_number_reflns         8946
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.122
_refine_ls_R_factor_gt           0.084
_refine_ls_shift/esd_mean        0.007
_refine_ls_shift/su_max          0.064
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^)+0.0025 Fo^4^)+5.0'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.147
_refine_ls_wR_factor_ref         0.121
_reflns_number_gt                8946
_reflns_number_total             13282
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ja990036v_2.cif
_cod_data_source_block           st945
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^)+0.0025
Fo^4^)+5.0' 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^)+0.0025 Fo^4^)+5.0'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5475(5)
_cod_database_code               4116416