Synthesis, structure, and biological activity of ferrocenyl carbohydrate conjugates.
Ferreira, Cara L.; Ewart, Charles B.; Barta, Cheri A.; Little, Susan; Yardley, Vanessa; Martins, Candice; Polishchuk, Elena; Smith, Peter J.; Moss, John R.; Merkel, Michael; Adam, Michael J.; Orvig, Chris; Inorganic chemistry 45 (2006) 8414–8422; doi:10.1021/ic061166p

data_4350545
_publ_section_title
;
 Synthesis, structure, and biological activity of ferrocenyl carbohydrate
 conjugates.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8414
_journal_page_last               8422
_journal_paper_doi               10.1021/ic061166p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C25 H28 Fe O10 S'
_chemical_formula_weight         576.38
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.001(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7128(8)
_cell_length_b                   7.8560(5)
_cell_length_c                   15.7821(11)
_cell_measurement_temperature    173(2)
_cell_volume                     1318.31(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20981
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.92
_exptl_absorpt_coefficient_mu    0.706
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             600
_refine_diff_density_max         0.372
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.006(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         4677
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0323P)^2^+0.4447P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0809
_reflns_number_gt                3587
_reflns_number_total             4677
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061166prom20060626_061921.cif
_cod_data_source_block           co320_0m
_cod_database_code               4350545