Chemical and Electrochemical Formation of Pseudorotaxanes Composed of Alkyl(ferrocenylmethyl)ammmonium and Dibenzo[24]crown-8
Masaki Horie; Yuji Suzaki; Kohtaro Osakada; Inorganic Chemistry 44 (2005) 5844–5853; doi:10.1021/ic050215f

data_4309321
_publ_contact_author_email       kosakada@res.titech.ac.jp
_publ_contact_author_fax         +81-45-924-5224
_publ_contact_author_name        'Kohtaro Osakada'
_publ_contact_author_phone       +81-45-924-5224
_publ_section_title
;
Chemical and Electrochemical Formation of Pseudorotaxanes Composed of
Alkyl(ferrocenylmethyl)ammmonium and Dibenzo[24]crown-8
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5844
_journal_page_last               5853
_journal_paper_doi               10.1021/ic050215f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C76 H102 F12 Fe N2 O18 P2 '
_chemical_formula_sum            'C76 H102 F12 Fe N2 O18 P2'
_chemical_formula_weight         1677.42
_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                78.21(3)
_cell_angle_beta                 82.02(3)
_cell_angle_gamma                69.27(2)
_cell_formula_units_Z            2
_cell_length_a                   10.568(7)
_cell_length_b                   18.641(12)
_cell_length_c                   22.41(2)
_cell_measurement_reflns_used    8453
_cell_measurement_temperature    93.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     4031(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.10'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 28.57
_diffrn_measured_fraction_theta_full 0.8930
_diffrn_measured_fraction_theta_max 0.8930
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.051
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            27615
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1760.00
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         5.65
_refine_diff_density_min         -4.30
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.342
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1088
_refine_ls_number_reflns         6515
_refine_ls_R_factor_gt           0.1110
_refine_ls_shift/su_max          0.4890
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0010Fo^2^ + 3.0000\s^2^(Fo) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                6515
_reflns_number_total             16527
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic050215fsi20050209_043633_3.cif
_cod_data_source_block           2
_cod_original_cell_volume        4031.6(47)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C76 H102 F12 Fe N2 O18 P2 '
_cod_database_code               4309321