Self-Assembled Light-Harvesting Systems: Ru(II) Complexes Assembled about Rh-Rh Cores
Michael W. Cooke; Garry S. Hanan; Frédérique Loiseau; Sebastiano Campagna; Masashi Watanabe; Yasutaka Tanaka; Journal of the American Chemical Society 129 (2007) 10479–10488; doi:10.1021/ja072153t

data_4109811
_publ_contact_author_address
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      D\'epartement de Chimie
       Universit\'e de Montr\'eal
       C.P. 6128, Succ. Centre-ville,
       Montr\'eal, Qu\'ebec
       Canada H3C 3J7
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_publ_contact_author_email       garry.hanan@umontreal.ca
_publ_contact_author_fax         '+1 514 343 7586'
_publ_contact_author_name        'Dr. Garry Hanan'
_publ_contact_author_phone       '+1 514 343 7056'
_publ_section_title
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 Self-Assembled Light-Harvesting Systems: Ru(II) Complexes Assembled about
 Rh-Rh Cores
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_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10479
_journal_page_last               10488
_journal_paper_doi               10.1021/ja072153t
_journal_volume                  129
_journal_year                    2007
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C82 H62 N14 O8 Rh2 Ru2, 2(C24 H20 B), 2(B F4)'
_chemical_formula_sum            'C130 H102 B4 F8 N14 O8 Rh2 Ru2'
_chemical_formula_weight         2591.46
_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                89.659(4)
_cell_angle_beta                 82.213(4)
_cell_angle_gamma                71.513(4)
_cell_formula_units_Z            1
_cell_length_a                   9.5166(7)
_cell_length_b                   13.4933(10)
_cell_length_c                   26.5103(17)
_cell_measurement_reflns_used    5617
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      70.52
_cell_measurement_theta_min      3.37
_cell_volume                     3196.3(4)
_computing_cell_refinement       'SMART (Bruker, 1999)'
_computing_data_collection       'SAINT (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'XP (Bruker, 1999)'
_computing_publication_material  'UdMX (local program)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      220(2)
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker AXS Smart 2K/Platform'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Sealed Tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_sigmaI/netI    0.1657
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            39731
_diffrn_reflns_theta_full        55.10
_diffrn_reflns_theta_max         55.10
_diffrn_reflns_theta_min         1.68
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         174
_exptl_absorpt_coefficient_mu    4.516
_exptl_absorpt_correction_T_max  0.8200
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_meas      ?
_exptl_crystal_description       chunk
_exptl_crystal_F_000             1314
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.749
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     711
_refine_ls_number_reflns         7673
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      0.885
_refine_ls_R_factor_all          0.1616
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1042P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1656
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                3068
_reflns_number_total             7673
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072153tsi20070327_025244.cif
_cod_data_source_block           trans-Ru2Rh2
_cod_depositor_comments
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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 
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_cod_database_code               4109811