Polyoxometalate-based frameworks with a linker of paddlewheel diruthenium(ii, iii) complexes
Hashikawa, Akihiro; Sawada, Yuki; Yamamoto, Yuma; Nishio, Masaki; Kosaka, Wataru; Hayashi, Yoshihito; Miyasaka, Hitoshi; CrystEngComm 15 (2013) 4852–; doi:10.1039/c3ce40426a

data_7215135
_publ_section_title
;
 Polyoxometalate-based frameworks with a linker of paddlewheel
 diruthenium(ii, iii) complexes
;
_journal_issue                   24
_journal_name_full               CrystEngComm
_journal_page_first              4852
_journal_paper_doi               10.1039/c3ce40426a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C60 H116 Cl4 N O44 Ru4 V10'
_chemical_formula_sum            'C60 H116 Cl4 N O44 Ru4 V10'
_chemical_formula_weight         2611.06
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.713(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   14.5329(7)
_cell_length_b                   13.9697(7)
_cell_length_c                   25.1208(18)
_cell_measurement_reflns_used    24189
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.02
_cell_measurement_theta_min      1.39
_cell_volume                     5053.9(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_wavelength     0.69880
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            39150
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.716
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2618.00
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_platon_squeeze_details
;
;
_refine_diff_density_max         1.750
_refine_diff_density_min         -0.990
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     555
_refine_ls_number_reflns         11542
_refine_ls_number_restraints     182
_refine_ls_R_factor_gt           0.0708
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1277P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1990
_reflns_number_gt                5992
_reflns_number_total             11542
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3ce40426a.cif
_cod_data_source_block           Ru2-piv_H3V10OO28
_cod_original_cell_volume        5053.9(6)
_cod_database_code               7215135