Mixed Hydroxypyridinonate Ligands as Iron Chelators1
Seth M. Cohen; Brendon O'Sulliva; Kenneth N. Raymond; Inorganic Chemistry 39 (2000) 4339–4346; doi:10.1021/ic000239g

data_4321351
_publ_contact_author
;
      Kenneth N. Raymond
      Department of Chemistry
      University of California
      Berkeley
      CA 94720-1460
      USA
;
_publ_contact_author_email       raymond@socrates.berkeley.edu
_publ_contact_author_fax         '1 510 4865283'
_publ_contact_author_phone       '1 510 6427219'
_publ_section_title
;
 Mixed Hydroxypyridinonate Ligands as Iron Chelators1
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4339
_journal_page_last               4346
_journal_paper_doi               10.1021/ic000239g
_journal_volume                  39
_journal_year                    2000
_chemical_compound_source        synthetic
_chemical_formula_sum            'C29 H31 Fe K N7 O10'
_chemical_formula_weight         732.56
_chemical_name_common            K[Fe-TREN-Me-3,2-HOPOTAM]
_chemical_name_systematic
; 
K[Fe-TREN-Me-3,2-HOPOTAM]
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 127.9190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   31.7556(12)
_cell_length_b                   14.0087(6)
_cell_length_c                   22.1557(9)
_cell_measurement_temperature    293(2)
_cell_volume                     7775.3(6)
_computing_cell_refinement       'Siemens SAINT'
_computing_data_collection       'Siemens SAINT'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w 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  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0623
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            18143
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_description       'Transparent plates'
_exptl_crystal_F_000             3032
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.478
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.203
_refine_ls_goodness_of_fit_obs   1.224
_refine_ls_matrix_type           full
_refine_ls_number_parameters     579
_refine_ls_number_reflns         6852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.209
_refine_ls_restrained_S_obs      1.224
_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_obs          0.0706
_refine_ls_shift/esd_max         -0.150
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+55.3498P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1473
_refine_ls_wR_factor_obs         0.1259
_reflns_number_observed          5029
_reflns_number_total             6860
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000239g_2.cif
_cod_data_source_block           K[Fe-THT]
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+55.3498P] 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^)+(0.0150P)^2^+55.3498P] 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        7775.3(5)
_cod_database_code               4321351