Synthesis and Biological Evaluation of Ferrocene-Containing Bioorganometallics Inspired by the Antibiotic Platensimycin Lead Structure
Patra, Malay; Gasser, Gilles; Wenzel, Michaela; Merz, Klaus; Bandow, Julia E.; Metzler-Nolte, Nils; Organometallics 29 (2010) 4312–; doi:10.1021/om100614c

data_4066769
_publ_section_title
;
 Synthesis and Biological Evaluation of Ferrocene-Containing
 Bioorganometallics Inspired by the Antibiotic Platensimycin Lead
 Structure
;
_journal_issue                   19
_journal_name_full               Organometallics
_journal_page_first              4312
_journal_paper_doi               10.1021/om100614c
_journal_volume                  29
_journal_year                    2010
_chemical_formula_sum            'C27 H26 Fe2 O4'
_chemical_formula_weight         526.18
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                69.725(8)
_cell_angle_beta                 71.668(9)
_cell_angle_gamma                72.633(9)
_cell_formula_units_Z            4
_cell_length_a                   12.285(5)
_cell_length_b                   12.365(5)
_cell_length_c                   16.608(7)
_cell_measurement_temperature    223(2)
_cell_volume                     2194.9(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0809
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16038
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.34
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.8764
_exptl_absorpt_correction_T_min  0.4505
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.808
_refine_diff_density_min         -1.197
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     603
_refine_ls_number_reflns         7635
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0824
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0939P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1570
_reflns_number_gt                5393
_reflns_number_total             7635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om100614c_si_005.cif
_cod_data_source_block           100315t
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4066769