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_4324106
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C29 H33 Fe N6 O7 '
_chemical_formula_sum            'C29 H33 Fe N6 O7'
_chemical_formula_weight         633.46
_space_group_IT_number           114
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      114
_symmetry_space_group_name_Hall  'P -4 2n'
_symmetry_space_group_name_H-M   'P -4 21 c'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   17.2926(4)
_cell_length_b                   17.2926(4)
_cell_length_c                   22.8962(8)
_cell_measurement_reflns_used    13843
_cell_measurement_temperature    133.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     6846.7(3)
_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      133.1
_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 Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.048
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            45593
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2648.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         9.63
_refine_diff_density_min         -5.30
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  3555 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.521(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     426
_refine_ls_number_reflns         33313
_refine_ls_R_factor_gt           0.0749
_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)
    18651.1000    25941.1000    7838.4300
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1039
_reflns_number_gt                32886
_reflns_number_total             7814
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic1015498_si_001_2.cif
_cod_data_source_block           '__FeTb_as_173K_a'
_cod_original_formula_sum        'C29 H33 Fe N6 O7 '
_cod_database_code               4324106