Selective sorption of oxygen and nitric oxide by an electron-donating flexible porous coordination polymer.
Shimomura, Satoru; Higuchi, Masakazu; Matsuda, Ryotaro; Yoneda, Ko; Hijikata, Yuh; Kubota, Yoshiki; Mita, Yoshimi; Kim, Jungeun; Takata, Masaki; Kitagawa, Susumu; Nature chemistry 2 (2010) 633–637; doi:10.1038/nchem.684

data_1508062
_publ_section_title
;
 Selective sorption of oxygen and nitric oxide by an electron-donating
 flexible porous coordination polymer.
;
_journal_issue                   8
_journal_name_full               'Nature chemistry'
_journal_page_first              633
_journal_page_last               637
_journal_paper_doi               10.1038/nchem.684
_journal_volume                  2
_journal_year                    2010
_chemical_formula_moiety         'C41 H20 N11 Zn '
_chemical_formula_sum            'C41 H20 N11 Zn'
_chemical_formula_weight         732.06
_space_group_IT_number           49
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      49
_symmetry_space_group_name_Hall  '-P 2 2c'
_symmetry_space_group_name_H-M   'P c c m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   11.4341(13)
_cell_length_b                   12.5791(14)
_cell_length_c                   14.7759(14)
_cell_measurement_reflns_used    7151
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     2125.2(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      223.1
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            18032
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.618
_exptl_absorpt_correction_T_max  0.000
_exptl_absorpt_correction_T_min  0.000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             746.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.66
_refine_diff_density_min         -0.37
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.852
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     148
_refine_ls_number_reflns         2223
_refine_ls_R_factor_gt           0.0711
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    12.6919    9.6812    8.6356
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0814
_reflns_number_gt                2201
_reflns_number_total             2527
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            nchem.684-s2.cif
_cod_data_source_block           '__ZnTCNQ-TCNQbpy_benzonitr'
_cod_original_formula_sum        'C41 H20 N11 Zn '
_cod_database_code               1508062