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_4109810
_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         'C41 H28 N8 O2 Ru, C24 H20 B, F6 P, 2(C2 H3 N)'
_chemical_formula_sum            'C69 H54 B F6 N10 O2 P Ru'
_chemical_formula_weight         1312.07
_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                90.348(2)
_cell_angle_beta                 93.154(1)
_cell_angle_gamma                110.644(1)
_cell_formula_units_Z            2
_cell_length_a                   12.9474(3)
_cell_length_b                   13.3066(3)
_cell_length_c                   19.1280(4)
_cell_measurement_reflns_used    6514
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      72.64
_cell_measurement_theta_min      3.55
_cell_volume                     3078.06(12)
_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 0.958
_diffrn_measured_fraction_theta_max 0.958
_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  0.041
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37359
_diffrn_reflns_theta_full        72.89
_diffrn_reflns_theta_max         72.89
_diffrn_reflns_theta_min         2.31
_diffrn_standards_decay_%        0.00
_diffrn_standards_number         265
_exptl_absorpt_coefficient_mu    2.923
_exptl_absorpt_correction_T_max  0.6200
_exptl_absorpt_correction_T_min  0.3800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick,1996)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.642
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.990
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     813
_refine_ls_number_reflns         11773
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0536
_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^)+(0.1006P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1437
_reflns_number_gt                9508
_reflns_number_total             11773
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja072153tsi20070327_025231.cif
_cod_data_source_block           gary21
_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               4109810