Mixed-Donor, α-Hydroxy Acid-Containing Chelates for Binding and Light-Triggered Release of Iron
Hannah Sayre; Kyle Milos; Michael J. Goldcamp; Cynthia A. Schroll; Jeanette A. Krause; Michael J. Baldwin; Inorganic Chemistry 49 (2010) 4433–4439; doi:10.1021/ic9018629

data_4315547
_publ_contact_author_address
;     Department of Chemistry
      University of Cincinnati
      Cincinnati, OH 45221-0172 USA
;
_publ_contact_author_email       Jeanette.Krause@uc.edu
_publ_contact_author_fax         '513 556 9239'
_publ_contact_author_name        'Dr. Jeanette A. Krause'
_publ_contact_author_phone       '513 556 9226'
_publ_section_title
;
 Mixed-Donor, \a-Hydroxy Acid-Containing Chelates for Binding and
 Light-Triggered Release of Iron
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4433
_journal_page_last               4439
_journal_paper_doi               10.1021/ic9018629
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration uni
_chemical_formula_moiety         'Na, C34 H27 N3 O13 Cl6 Fe3, 3.5(H2 O)'
_chemical_formula_sum            'C34 H34 Cl6 Fe3 N3 Na O16.5'
_chemical_formula_weight         1151.88
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 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                 101.3370(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.2256(5)
_cell_length_b                   10.9468(3)
_cell_length_c                   23.2182(7)
_cell_measurement_reflns_used    5752
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      66.04
_cell_measurement_theta_min      3.89
_cell_volume                     4541.9(2)
_computing_cell_refinement       'Bruker SAINT v7.46A'
_computing_data_collection       'Bruker SMART v5.632'
_computing_data_reduction        'Bruker SAINT v7.46A'
_computing_molecular_graphics    'Bruker SHELXTL v6.14'
_computing_publication_material  'Bruker SHELXTL v6.14'
_computing_structure_refinement  'Bruker SHELXTL v6.14'
_computing_structure_solution    'Bruker SHELXTL v6.14'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 0.87
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART6000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0653
_diffrn_reflns_av_sigmaI/netI    0.1089
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17163
_diffrn_reflns_theta_full        62.27
_diffrn_reflns_theta_max         62.27
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    11.554
_exptl_absorpt_correction_T_max  0.3954
_exptl_absorpt_correction_T_min  0.2341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS v2007/4 (Sheldrick)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2328
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.455
_refine_diff_density_rms         0.093
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881, 3151 Friedel pairs'
_refine_ls_abs_structure_Flack   0.029(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     593
_refine_ls_number_reflns         6971
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0427P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1287
_reflns_number_gt                5564
_reflns_number_total             6971
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic9018629_si_002_2.cif
_cod_data_source_block           1
_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 
;
_cod_original_formula_sum        'C34 H34 Cl6 Fe3 N3 Na O16.50'
_cod_database_code               4315547