1,2-Disubstituted ferrocenyl carbohydrate chloroquine conjugates as potential antimalarial agents.
Herrmann, Christoph; Salas, Paloma F.; Patrick, Brian O.; de Kock, Carmen; Smith, Peter J.; Adam, Michael J.; Orvig, Chris; Dalton transactions (Cambridge, England : 2003) 41 (2012) 6431–6442; doi:10.1039/c2dt12050j

data_7019073
_publ_section_title
;
 1,2-Disubstituted ferrocenyl carbohydrate chloroquine conjugates as
 potential antimalarial agents.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6431
_journal_page_last               6442
_journal_paper_doi               10.1039/c2dt12050j
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C32 H36 Cl Fe N3'
_chemical_formula_weight         553.94
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.1852(5)
_cell_length_b                   18.4105(7)
_cell_length_c                   22.4888(9)
_cell_measurement_reflns_used    9871
_cell_measurement_temperature    103.0(1)
_cell_measurement_theta_max      27.96
_cell_measurement_theta_min      2.38
_cell_volume                     5459.1(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      103.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker X8 APEX II'
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            70677
_diffrn_reflns_theta_full        28.05
_diffrn_reflns_theta_max         28.05
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     345
_refine_ls_number_reflns         6611
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0334
_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^)+(0.0473P)^2^+3.4742P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                5423
_reflns_number_total             6611
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12050j.txt
_cod_data_source_block           co360
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               7019073