Solution and solid-state interactions in a supramolecular ruthenium photosensitizer-polyoxometalate aggregate
Kirsten Heussner; Katrin Peuntinger; Nils Rockstroh; Leanne C. Nye; Ivana Ivanovic-Burmazovic; Sven Rau; Chem.Commun. 47 (2011) 6852–; doi:10.1039/c1cc11859e

data_7106512
_publ_section_title
;
 Solution and solid-state interactions in a supramolecular ruthenium
 photosensitizer-polyoxometalate aggregate
;
_journal_name_full               Chem.Commun.
_journal_page_first              6852
_journal_paper_doi               10.1039/c1cc11859e
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C94 H138 Mo8 N16 O31 Ru2 S5'
_chemical_formula_weight         3118.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                92.43(3)
_cell_angle_beta                 95.969(9)
_cell_angle_gamma                99.74(2)
_cell_formula_units_Z            1
_cell_length_a                   12.2930(12)
_cell_length_b                   16.142(7)
_cell_length_c                   17.387(4)
_cell_measurement_reflns_used    425
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.18
_cell_measurement_theta_min      5.74
_cell_volume                     3375.7(17)
_computing_cell_refinement       'Nonius Kappa DIRAX'
_computing_data_collection       'Nonius Kappa SUPERGUI'
_computing_data_reduction        'Nonius Kappa SUPERGUI'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Kappa Nonius single crystal diffractometer'
_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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            81121
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.40
_exptl_absorpt_coefficient_mu    1.079
_exptl_absorpt_correction_T_max  0.8725
_exptl_absorpt_correction_T_min  0.7818
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_recrystallization_method 'dimethyl sulfoxide / diethyl ether'
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.841
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     751
_refine_ls_number_reflns         13766
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0887P)^2^+7.5299P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1460
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                10411
_reflns_number_total             13766
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            c1cc11859e.txt
_cod_data_source_block           p-1
_cod_database_code               7106512