Selective NO Trapping in the Pores of Chain-Type Complex Assemblies Based on Electronically Activated Paddlewheel-Type [Ru2II,II]/[Rh2II,II] Dimers
Wataru Kosaka; Kayo Yamagishi; Akihiro Hori; Hiroshi Sato; Ryotaro Matsuda; Susumu Kitagawa; Masaki Takata; Hitoshi Miyasaka; Journal of the American Chemical Society 135 (2013) 18469–18480; doi:10.1021/ja4076056

data_4121265
_publ_section_title
;
 Selective NO Trapping in the Pores of Chain-Type Complex Assemblies Based
 on Electronically Activated Paddlewheel-Type [Ru2II,II]/[Rh2II,II] Dimers
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18469
_journal_page_last               18480
_journal_paper_doi               10.1021/ja4076056
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C40 H40 F4 O14 Ru2'
_chemical_formula_sum            'C40 H40 F4 O14 Ru2'
_chemical_formula_weight         1022.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 102.586(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.6349(19)
_cell_length_b                   34.971(6)
_cell_length_c                   10.8056(19)
_cell_measurement_reflns_used    8350
_cell_measurement_temperature    103
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.03
_cell_volume                     3922.2(12)
_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    'SAPI91 (Fan Hai-Fu, 1991)'
_diffrn_ambient_temperature      103
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.0464
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            23060
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.859
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.800
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.732
_exptl_crystal_description       prism
_exptl_crystal_F_000             2064.00
_exptl_crystal_size_max          0.148
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.027
_refine_diff_density_max         1.610
_refine_diff_density_min         -1.810
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.212
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     541
_refine_ls_number_reflns         6818
_refine_ls_number_restraints     80
_refine_ls_R_factor_gt           0.0718
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0117P)^2^+49.7452P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1531
_reflns_number_gt                5352
_reflns_number_total             6821
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja4076056_si_002.cif
_cod_data_source_block           '_Ru2-4-F-anisate-THF'
_cod_database_code               4121265