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_4111268
_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         'C34 H24 N6 Zn '
_chemical_formula_sum            'C34 H24 N6 Zn'
_chemical_formula_weight         581.98
_space_group_IT_number           140
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      140
_symmetry_space_group_name_Hall  '-I 4 2c'
_symmetry_space_group_name_H-M   'I 4/m c m'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.384(2)
_cell_length_b                   12.384(2)
_cell_length_c                   22.765(3)
_cell_measurement_reflns_used    4789
_cell_measurement_temperature    273.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3491.3(9)
_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    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9950
_diffrn_measured_fraction_theta_max 0.9950
_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  0.071
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14384
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.732
_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    1.107
_exptl_crystal_description       prism
_exptl_crystal_F_000             1200.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.45
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     87
_refine_ls_number_reflns         937
_refine_ls_R_factor_gt           0.0540
_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)
    10.2887    1.4937    7.4877
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                721
_reflns_number_total             1100
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja0660047si20060818_060458.cif
_cod_data_source_block           '__ztb_bz_c'
_cod_original_cell_volume        3491.2(8)
_cod_original_formula_sum        'C34 H24 N6 Zn '
_cod_database_code               4111268