TCNQ Dianion-Based Coordination Polymer Whose Open Framework Shows Charge-Transfer Type Guest Inclusion
Satoru Shimomura; Ryotaro Matsuda; Takashi Tsujino; Takashi Kawamura; Susumu Kitagawa; Journal of the American Chemical Society 128 (2006) 16416–16417; doi:10.1021/ja0660047

data_4111267
_publ_section_title
;
 TCNQ Dianion-Based Coordination Polymer Whose Open Framework Shows
 Charge-Transfer Type Guest Inclusion
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16416
_journal_page_last               16417
_journal_paper_doi               10.1021/ja0660047
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C28 H30 N6 O6 Zn '
_chemical_formula_sum            'C28 H30 N6 O6 Zn'
_chemical_formula_weight         611.96
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      130
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.355(1)
_cell_length_b                   17.355(1)
_cell_length_c                   22.740(2)
_cell_measurement_reflns_used    24991
_cell_measurement_temperature    213.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     6849.2(8)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SHELXS97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9902
_diffrn_measured_fraction_theta_max 0.9902
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            68046
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.761
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_description       prism
_exptl_crystal_F_000             2544.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.29
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2210
_refine_ls_R_factor_gt           0.0740
_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)
    2485.6200    3453.6500    1080.1100
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                2210
_reflns_number_total             3919
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0660047si20060818_060256.cif
_cod_data_source_block           '__Zn_TCNQ-bpy_1'
_cod_original_cell_volume        6848.7(10)
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'C28 H30 N6 O6 Zn '
_cod_database_code               4111267