Design of Novel Inorganic-Organic Hybrid Materials Based on Iron-Chloranilate Mononuclear Complexes: Characteristics of Hydrogen-Bond-Supported Layers toward the Intercalation of Guests
Kunimitsu Nagayoshi; Md. Khayrul Kabir; Hiroshi Tobita; Kenji Honda; Mitsuhiro Kawahara; Motomi Katada; Keiichi Adachi; Hiroyuki Nishikawa; Isao Ikemoto; Hitoshi Kumagai; Yuko Hosokoshi; Katsuya Inoue; Susumu Kitagawa; Satoshi Kawata; Journal of the American Chemical Society 125 (2003) 221–232; doi:10.1021/ja027895v

data_4113378
_publ_contact_author_address
;
    Department of Chemistry
    Graduate School of Science
    Osaka University
    Toyonaka, Osaka, 560-0043, Japan
;
_publ_contact_author_email       ' kawata@chem.sci.osaka-u.ac.jp '
_publ_contact_author_fax         ' +81-6-6850-5408'
_publ_contact_author_name        ' Satoshi Kawata'
_publ_section_title
;
 Design of Novel Inorganic-Organic Hybrid Materials Based on
 Iron-Chloranilate Mononuclear Complexes: Characteristics of
 Hydrogen-Bond-Supported Layers toward the Intercalation of Guests
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              221
_journal_page_last               232
_journal_paper_doi               10.1021/ja027895v
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C32 H34 Cl4 Fe2 O10 '
_chemical_formula_sum            'C32 H34 Cl4 Fe2 O10'
_chemical_formula_weight         832.12
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                97.08(2)
_cell_angle_beta                 112.90(1)
_cell_angle_gamma                86.50(1)
_cell_formula_units_Z            1
_cell_length_a                   9.320(1)
_cell_length_b                   13.228(2)
_cell_length_c                   7.333(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.2
_cell_volume                     826.4(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  SHELXL97
_computing_structure_solution    SHELXS86
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4106
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        2.23
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.259
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.45
_refine_ls_extinction_coef       0.0014
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     221
_refine_ls_number_reflns         2774
_refine_ls_R_factor_gt           0.0411
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0613P)^2^+0.5017P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1221
_reflns_number_gt                2774
_reflns_number_total             3805
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja027895v-3_s1_2.cif
_cod_data_source_block           FeCACP*
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C32 H34 Cl4 Fe2 O10 '
_cod_database_code               4113378