Cluster-controlled dimerisation in supramolecular ruthenium photosensitizer-polyoxometalate systems.
Heussner, Kirsten; Peuntinger, Katrin; Rockstroh, Nils; Rau, Sven; Streb, Carsten; Dalton transactions (Cambridge, England : 2003) 44 (2015) 330–337; doi:10.1039/c4dt03017f

data_7032921
_publ_section_title
;
 Cluster-controlled dimerisation in supramolecular ruthenium
 photosensitizer-polyoxometalate systems.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              330
_journal_page_last               337
_journal_paper_doi               10.1039/c4dt03017f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C58 H48 N12 Ru2, Mo6 O19'
_chemical_formula_sum            'C58 H48 Mo6 N12 O19 Ru2'
_chemical_formula_weight         1994.85
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 113.388(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.524(5)
_cell_length_b                   18.492(4)
_cell_length_c                   19.764(4)
_cell_measurement_reflns_used    357
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      3.6
_cell_volume                     7891(3)
_computing_cell_refinement       'Kappa Nonius SuperGUI'
_computing_data_collection       'Kappa Nonius SuperGUI'
_computing_data_reduction        'Kappa Nonius SuperGUI'
_computing_molecular_graphics    ORTEP3
_computing_publication_material  'Crystal Impact Diamond v3.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       'Omega and Phi scans'
_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  0.0298
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31653
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.44
_exptl_absorpt_coefficient_mu    1.370
_exptl_absorpt_correction_T_max  0.885
_exptl_absorpt_correction_T_min  0.812
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.69
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3888
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         1.124
_refine_diff_density_min         -0.807
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     442
_refine_ls_number_reflns         8046
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0625P)^2^+8.7709P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1082
_refine_ls_wR_factor_ref         0.1138
_reflns_number_gt                6083
_reflns_number_total             8046
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c4dt03017f2.cif
_cod_data_source_block           compound_4
_cod_depositor_comments
'Adding full bibliography for 7032920--7032922.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7032921