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_4121268
_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         'C48 H40 Cl12 N2 O12 Ru2'
_chemical_formula_sum            'C48 H40 Cl12 N2 O12 Ru2'
_chemical_formula_weight         1464.43
_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
_cell_angle_alpha                87.81(3)
_cell_angle_beta                 77.56(2)
_cell_angle_gamma                83.71(2)
_cell_formula_units_Z            1
_cell_length_a                   9.697(2)
_cell_length_b                   12.025(3)
_cell_length_c                   12.608(3)
_cell_measurement_reflns_used    6090
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      3.31
_cell_volume                     1426.9(6)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2006)'
_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      123
_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 Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0767
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13745
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.150
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.704
_exptl_crystal_description       platelet
_exptl_crystal_F_000             730.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         1.380
_refine_diff_density_min         -1.270
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5005
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0681P)^2^+5.6450P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1829
_reflns_number_gt                4068
_reflns_number_total             5007
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja4076056_si_005.cif
_cod_data_source_block           Ru2-4-Cl-anisate-phz_fresh_1
_cod_original_cell_volume        1426.8(6)
_cod_database_code               4121268