Guest-Specific Function of a Flexible Undulating Channel in a 7,7,8,8-Tetracyano-p-quinodimethane Dimer-Based Porous Coordination Polymer
Satoru Shimomura; Satoshi Horike; Ryotaro Matsuda; Susumu Kitagawa; Journal of the American Chemical Society 129 (2007) 10990–10991; doi:10.1021/ja073505z

data_4109909
_publ_section_title
;
 Guest-Specific Function of a Flexible Undulating Channel in a
 7,7,8,8-Tetracyano-p-quinodimethane Dimer-Based Porous Coordination
 Polymer
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10990
_journal_page_last               10991
_journal_paper_doi               10.1021/ja073505z
_journal_volume                  129
_journal_year                    2007
_chemical_formula_moiety         'C40 H22 N10 Zn '
_chemical_formula_sum            'C40 H22 N10 Zn'
_chemical_formula_weight         708.06
_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                   11.361(5)
_cell_length_b                   12.645(6)
_cell_length_c                   14.775(7)
_cell_measurement_reflns_used    6560
_cell_measurement_temperature    223.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     2122.6(17)
_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    SIR2002
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.041
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            15080
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.616
_exptl_absorpt_correction_T_max  0.884
_exptl_absorpt_correction_T_min  0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_description       prism
_exptl_crystal_F_000             724.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.12
_refine_diff_density_min         -0.41
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     138
_refine_ls_number_reflns         2521
_refine_ls_R_factor_gt           0.0586
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    13646.8000    18827.5000    5463.9500
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0591
_reflns_number_gt                2160
_reflns_number_total             2521
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja073505zsi20070516_065225.cif
_cod_data_source_block           '__Zn_TCNQ_bpy_ben_b'
_cod_original_cell_volume        2122.4(18)
_cod_original_formula_sum        'C40 H22 N10 Zn '
_cod_database_code               4109909