A new nano-scale ferrocene assembly supported by a supercubane framework
Kondo, Mitsuru; Shinagawa, Reiko; Miyazawa, Makoto; Kabir, Md. Khayrul; Irie, Yasuhiko; Horiba, Tomonori; Naito, Tetsuyoshi; Maeda, Kenji; Utsuno, Shunji; Uchida, Fumio; Dalton Transactions  (2003) 515–; doi:10.1039/b210475j

data_7012378
_publ_section_title
;
 A new nano-scale ferrocene assembly supported by a supercubane
 framework
;
_journal_issue                   4
_journal_name_full               'Dalton Transactions'
_journal_page_first              515
_journal_paper_doi               10.1039/b210475j
_journal_year                    2003
_chemical_formula_sum            'C86 H102 Fe6 Mn13 O50'
_chemical_formula_weight         2985.00
_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                63.32(1)
_cell_angle_beta                 74.33(1)
_cell_angle_gamma                79.72(1)
_cell_formula_units_Z            1
_cell_length_a                   13.998(4)
_cell_length_b                   14.616(4)
_cell_length_c                   15.415(4)
_cell_measurement_reflns_used    6238
_cell_measurement_temperature    233.2
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      1.5
_cell_volume                     2707.3(13)
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    QTAN
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 0.9595
_diffrn_measured_fraction_theta_max 0.9595
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.027
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21700
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    2.321
_exptl_absorpt_correction_T_max  0.629
_exptl_absorpt_correction_T_min  0.532
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   emperical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.831
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.09
_refine_diff_density_min         -0.76
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.398
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     686
_refine_ls_number_reflns         7877
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.0120
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0644
_reflns_number_gt                7877
_reflns_number_total             12149
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b210475j.txt
_cod_data_source_block           '_010707A'
_cod_original_cell_volume        2707(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C86 H102 Fe6 Mn13 O50 '
_cod_database_code               7012378