Impact of Metal-Ion Dependence on the Porous and Electronic Properties of TCNQ-Dianion-Based Porous Coordination Polymers
Satoru Shimomura; Nobuhiro Yanai; Ryotaro Matsuda; Susumu Kitagawa; Inorganic Chemistry 50 (2011) 172–177; doi:10.1021/ic1015498

data_4324110
_publ_contact_author_address
;
 Department of Synthetic Chemistry 
 and Biological Chemistry, 
 Graduate School of Engineering, 
 Kyoto University, 
 Katsura, Kyoto 615-8510, Japan 
;
_publ_contact_author_email       kitagawa@sbchem.kyoto-u.ac.jp
_publ_contact_author_fax         +81-75-383-2732
_publ_contact_author_name        'Susumu Kitagawa'
_publ_contact_author_phone       +81-75-383-2733
_publ_section_title
;
 Impact of Metal-Ion Dependence on the Porous and Electronic Properties of
 TCNQ-Dianion-Based Porous Coordination Polymers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              172
_journal_page_last               177
_journal_paper_doi               10.1021/ic1015498
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C22 H12 Fe N6 '
_chemical_formula_sum            'C22 H12 Fe N6'
_chemical_formula_weight         416.22
_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                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   17.4656(7)
_cell_length_b                   17.4656(7)
_cell_length_c                   23.0745(11)
_cell_measurement_reflns_used    10035
_cell_measurement_temperature    293.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     7038.8(5)
_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_ambient_temperature      293.1
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.076
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            44118
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.785
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1696.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     196
_refine_ls_number_reflns         1910
_refine_ls_R_factor_gt           0.1776
_refine_ls_shift/su_max          0.0018
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    27.4414    3.0600    18.5504
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2072
_reflns_number_gt                1878
_reflns_number_total             4026
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic1015498_si_001_6.cif
_cod_data_source_block           '__FeTb_nb_RT_a'
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_original_formula_sum        'C22 H12 Fe N6 '
_cod_database_code               4324110