An Adsorbate Discriminatory Gate Effect in a Flexible Porous Coordination Polymer for Selective Adsorption of CO2 over C2H2.
Foo, Maw Lin; Matsuda, Ryotaro; Hijikata, Yuh; Krishna, Rajamani; Sato, Hiroshi; Horike, Satoshi; Hori, Akihiro; Duan, Jingui; Sato, Yohei; Kubota, Yoshiki; Takata, Masaki; Kitagawa, Susumu; Journal of the American Chemical Society 138 (2016) 3022–3030; doi:10.1021/jacs.5b10491

data_4129799
_publ_section_title
;
 An Adsorbate Discriminatory Gate Effect in a Flexible Porous Coordination
 Polymer for Selective Adsorption of CO2 over C2H2.
;
_journal_issue                   9
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3022
_journal_page_last               3030
_journal_paper_doi               10.1021/jacs.5b10491
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C43 H35 Mn2 N5 O9'
_chemical_formula_sum            'C43 H35 Mn2 N5 O9'
_chemical_formula_weight         875.65
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                78.453(8)
_cell_angle_beta                 71.594(8)
_cell_angle_gamma                68.025(8)
_cell_formula_units_Z            1
_cell_length_a                   10.0441(15)
_cell_length_b                   10.5253(16)
_cell_length_c                   11.3491(15)
_cell_measurement_reflns_used    4529
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      9.97
_cell_volume                     1051.1(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku, ????)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2011)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'Superflip (Palatinus, et al., 2007)'
_diffrn_ambient_temperature      223
_diffrn_detector_area_resol_mean 14.286
_diffrn_measured_fraction_theta_full 0.891
_diffrn_measured_fraction_theta_max 0.891
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5489
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         9.99
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.661
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             450.00
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5489
_refine_ls_number_restraints     378
_refine_ls_R_factor_gt           0.1105
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0010P)^2^+5.5684P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2503
_reflns_number_gt                5341
_reflns_number_total             5489
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja5b10491_si_002.cif
_cod_data_source_block           PCP1
_cod_database_code               4129799