Surface binding vs. sequestration; the uptake of benzohydroxamic acid at iron(iii) oxide surfaces.
Rio-Echevarria, Iria M; White, Fraser J; Brechin, Euan K; Tasker, Peter A; Harris, Steven G; Chemical communications (Cambridge, England)  (2008) 4570–4572; doi:10.1039/b808805e

data_7103375
_publ_section_title
;
 Surface binding vs. sequestration; the uptake of benzohydroxamic acid
 at iron(iii) oxide surfaces.
;
_journal_issue                   38
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              4570
_journal_page_last               4572
_journal_paper_doi               10.1039/b808805e
_journal_year                    2008
_chemical_compound_source        'Iria Rio'
_chemical_formula_moiety         '2(C21 H18 Fe N3 O6), 3(C H4 O)'
_chemical_formula_sum            'C45 H48 Fe2 N6 O15'
_chemical_formula_weight         1024.59
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 115.874(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.2477(8)
_cell_length_b                   11.3483(4)
_cell_length_c                   22.4035(9)
_cell_measurement_reflns_used    5970
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.73
_cell_measurement_theta_min      2.24
_cell_volume                     4631.8(3)
_computing_cell_refinement       'BRUKER SAINT'
_computing_data_collection       'Bruker SMART32'
_computing_data_reduction        'BRUKER SAINT'
_computing_molecular_graphics    Shelxp
_computing_publication_material  'Platon, encifer'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Shelxs Sheldrick'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'Phi and Omega scans'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            62259
_diffrn_reflns_theta_full        27.04
_diffrn_reflns_theta_max         27.04
_diffrn_reflns_theta_min         1.83
_exptl_absorpt_coefficient_mu    0.702
_exptl_absorpt_correction_T_max  0.9100
_exptl_absorpt_correction_T_min  0.7396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2004/1'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2128
_exptl_crystal_recrystallization_method 'Slow evaporation of Et2O/MeOH solution'
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.553
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     643
_refine_ls_number_reflns         10126
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0504
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0577P)^2^+1.4434P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                8129
_reflns_number_total             10126
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808805e.txt
_cod_data_source_block           pt0512
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7103375