Gate-Opening Gas Adsorption and Host-Guest Interacting Gas Trapping Behavior of Porous Coordination Polymers under Applied AC Electric Fields.
Kosaka, Wataru; Yamagishi, Kayo; Zhang, Jun; Miyasaka, Hitoshi; Journal of the American Chemical Society 136 (2014) 12304–12313; doi:10.1021/ja504992g

data_4122463
_publ_section_title
;
 Gate-Opening Gas Adsorption and Host-Guest Interacting Gas Trapping
 Behavior of Porous Coordination Polymers under Applied AC Electric
 Fields.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12304
_journal_page_last               12313
_journal_paper_doi               10.1021/ja504992g
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C44 H36 N2 O12 Ru2'
_chemical_formula_sum            'C44 H36 N2 O12 Ru2'
_chemical_formula_weight         986.91
_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                92.650(4)
_cell_angle_beta                 96.611(5)
_cell_angle_gamma                102.491(5)
_cell_formula_units_Z            1
_cell_length_a                   9.461(3)
_cell_length_b                   10.261(4)
_cell_length_c                   10.660(4)
_cell_measurement_reflns_used    3990
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.13
_cell_volume                     1000.9(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    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_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  0.0625
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            10994
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chip
_exptl_crystal_F_000             498.00
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.760
_refine_diff_density_min         -0.960
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     271
_refine_ls_number_reflns         4474
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0291P)^2^+1.2425P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1123
_reflns_number_gt                3643
_reflns_number_total             4474
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja504992g_si_002.cif
_cod_data_source_block           Ru-o-OMePhCO2-phz
_cod_depositor_comments          'Adding full bibliography for 4122463.cif.'
_cod_database_code               4122463