Synthesis and characterisation of two new catechol-based iron(III) ion-sequestering agents
Bazzicalupi, Carla; Bencini, Andrea; Bianchi, Antonio; Fusi, Vieri; Giorgi, Claudia; Messori, Luigi; Migliorini, Marzia; Paoletti, Piero; Valtancoli, Barbara; Journal of the Chemical Society, Dalton Transactions  (1998) 359–; doi:10.1039/a706883b

data_7027883
_publ_section_title
;
 Synthesis and characterisation of two new catechol-based iron(III)
 ion-sequestering agents
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              359
_journal_paper_doi               10.1039/a706883b
_journal_year                    1998
_chemical_formula_moiety
;
C42 H50 N6 O12, (C2 H6 S O)2, (H2 O)2
;
_chemical_formula_structural
;
C42 H50 N6 O12, (C2 H6 S O)2, (H2 O)2
;
_chemical_formula_sum            'C46 H66 N6 O16 S2'
_chemical_formula_weight         1023.17
_chemical_name_systematic
;
 ?
;
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 99.07(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.991(4)
_cell_length_b                   14.700(10)
_cell_length_c                   16.990(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      16
_cell_volume                     2464(2)
_computing_cell_refinement       'Enraf Nonius CAD4'
_computing_data_collection       'Enraf Nonius CAD4'
_computing_data_reduction        'Enraf Nonius CAD4'
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'PARST93 (Nardelli, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2740
_diffrn_reflns_theta_max         64.89
_diffrn_reflns_theta_min         4.00
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.625
_exptl_absorpt_correction_type   'refdelf (Walker and Stuart, 1983)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.065
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.303
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.967
_refine_ls_goodness_of_fit_obs   0.931
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         2643
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.967
_refine_ls_restrained_S_obs      0.931
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_obs          0.0712
_refine_ls_shift/esd_max         0.456
_refine_ls_shift/esd_mean        0.086
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1238P)^2^+6.2901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2267
_refine_ls_wR_factor_obs         0.1861
_reflns_number_observed          1993
_reflns_number_total             2643
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b706883sup1.cif
_cod_data_source_block           H8L1.[(CH3)2SO]2.(H2O)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1238P)^2^+6.2901P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1238P)^2^+6.2901P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2464.1(24)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7027883