The First Example of Macrocycles Containing Butterfly Transition Metal Cluster Cores via Novel Tandem Reactions
Li-Cheng Song; Hong-Tao Fan; Qing-Mei Hu; Journal of the American Chemical Society 124 (2002) 4566–4567; doi:10.1021/ja020151x

data_4114762
_publ_section_title
;
 The First Example of Macrocycles Containing Butterfly Transition Metal
 Cluster Cores via Novel Tandem Reactions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              4566
_journal_page_last               4567
_journal_paper_doi               10.1021/ja020151x
_journal_volume                  124
_journal_year                    2002
_chemical_formula_sum            'C28.5 H22 Fe4 N0 O14.5 S6'
_chemical_formula_weight         1012.22
_chemical_name_systematic
; 
 ? 
;
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.457(8)
_cell_angle_beta                 97.953(8)
_cell_angle_gamma                102.998(8)
_cell_formula_units_Z            2
_cell_length_a                   8.198(3)
_cell_length_b                   14.912(6)
_cell_length_c                   19.402(7)
_cell_measurement_temperature    293(2)
_cell_volume                     2189.8(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0851
_diffrn_reflns_av_sigmaI/netI    0.3445
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8935
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.62
_exptl_absorpt_coefficient_mu    1.641
_exptl_absorpt_correction_T_max  0.7909
_exptl_absorpt_correction_T_min  0.6845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.25
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_exptl_crystal_size_min          0.15
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_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         7520
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_refine_ls_restrained_S_all      0.862
_refine_ls_R_factor_all          0.2744
_refine_ls_R_factor_gt           0.0737
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1197
_refine_ls_wR_factor_ref         0.1665
_reflns_number_gt                2150
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_cod_data_source_file            ja020151x_1.cif
_cod_data_source_block           010917a
_cod_original_cell_volume        2189.7(14)
_cod_original_formula_sum        'C28.50 H22 Fe4 N0 O14.50 S6'
_cod_database_code               4114762