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_4114763
_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            'C37 H27 Cl2 Fe8 O27.5 S6'
_chemical_formula_weight         1621.65
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.643(6)
_cell_angle_beta                 70.777(6)
_cell_angle_gamma                84.743(7)
_cell_formula_units_Z            2
_cell_length_a                   12.643(4)
_cell_length_b                   15.601(6)
_cell_length_c                   16.768(6)
_cell_measurement_temperature    293(2)
_cell_volume                     3092.9(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_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  0.0575
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12328
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.64
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_T_max  0.8986
_exptl_absorpt_correction_T_min  0.7351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.741
_exptl_crystal_F_000             1614
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.561
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         10402
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1570
_refine_ls_R_factor_gt           0.0688
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+21.6785P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1470
_refine_ls_wR_factor_ref         0.2046
_reflns_number_gt                5414
_reflns_number_total             10402
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja020151x_2.cif
_cod_data_source_block           010419d
_cod_original_cell_volume        3093.0(18)
_cod_original_formula_sum        'C37 H27 Cl2 Fe8 O27.50 S6'
_cod_database_code               4114763