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_4350544
_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_moiety         'C19 H27 Fe N O7'
_chemical_formula_sum            'C19 H27 Fe N O7'
_chemical_formula_weight         437.27
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   '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                 97.24(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.1030(10)
_cell_length_b                   8.473(2)
_cell_length_c                   19.341(5)
_cell_measurement_reflns_used    1539
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      22.99
_cell_measurement_theta_min      2.65
_cell_volume                     992.2(4)
_computing_molecular_graphics    Diamond
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    ?''
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 11.76
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Rigaku/ADSC CCD'
_diffrn_measurement_method       'area detector'
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0968
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3275
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    0.801
_exptl_absorpt_correction_T_max  0.923
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.360
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     241
_refine_ls_number_reflns         3275
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1154
_reflns_number_gt                2428
_reflns_number_total             3275
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061166prom20060626_061940.cif
_cod_data_source_block           co326
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4350544