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_7215136
_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         'C39 H78 Cl4 Mo6 N O27 Ru2'
_chemical_formula_sum            'C39 H78 Cl4 Mo6 N O27 Ru2'
_chemical_formula_weight         1912.63
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      62
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   39.7827(10)
_cell_length_b                   13.3368(3)
_cell_length_c                   12.0345(2)
_cell_measurement_reflns_used    15649
_cell_measurement_temperature    93
_cell_measurement_theta_max      30.35
_cell_measurement_theta_min      1.61
_cell_volume                     6385.2(2)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            49429
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3772.00
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.001
_refine_diff_density_max         1.490
_refine_diff_density_min         -2.340
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     457
_refine_ls_number_reflns         5837
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0415
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0620P)^2^+29.6637P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                5398
_reflns_number_total             5863
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c3ce40426a.cif
_cod_data_source_block           Ru2-piv_Mo6O19
_cod_original_cell_volume        6385.2(3)
_cod_database_code               7215136