Electronic Structure and Spectro-Structural Correlations of FeIIIZnII Biomimetics for Purple Acid Phosphatases: Relevance to DNA Cleavage and Cytotoxic Activity
Rosely A. Peralta; Adailton J. Bortoluzzi; Bernardo de Souza; Rafael Jovito; Fernando R. Xavier; Ricardo A. A. Couto; Annelise Casellato; Faruk Nome; Andrew Dick; Lawrence. R. Gahan; Gerhard Schenk; Graeme R. Hanson; Flávia C. S. de Paula; Elene C. Pereira-Maia; Sergio de P. Machado; Patricia C. Severino; Claus Pich; Tiago Bortolotto; Hernán Terenzi; Eduardo E. Castellano; Ademir Neves; Mark J. Riley; Inorganic Chemistry 49 (2010) 11421–11438; doi:10.1021/ic101433t

data_4317299
_publ_contact_author_address
;
    Depto. de Qu\'imica - UFSC
    88040 - 900 Florian\'opolis, SC
    Brazil
;
_publ_contact_author_email       ademir@qmc.ufsc.br
_publ_contact_author_fax         55(48)3316888
_publ_contact_author_name        'Ademir Neves'
_publ_contact_author_phone       55(48)3319219
_publ_section_title
;
 Electronic Structure and Spectro-Structural Correlations of FeIIIZnII
 Biomimetics for Purple Acid Phosphatases: Relevance to DNA Cleavage and
 Cytotoxic Activity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11421
_journal_page_last               11438
_journal_paper_doi               10.1021/ic101433t
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C34 H37 Cl2 Fe N6 O15 Zn'
_chemical_formula_weight         961.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.762(19)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.159(1)
_cell_length_b                   20.766(3)
_cell_length_c                   19.197(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.43
_cell_measurement_theta_min      5.57
_cell_volume                     3949.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.877
_diffrn_measured_fraction_theta_max 0.877
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0829
_diffrn_reflns_av_sigmaI/netI    0.2429
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            6251
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.46
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.187
_exptl_absorpt_correction_T_max  0.682
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             1972
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.33
_refine_diff_density_max         0.907
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         6088
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.2654
_refine_ls_R_factor_gt           0.0951
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1722P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2458
_refine_ls_wR_factor_ref         0.3126
_reflns_number_gt                2572
_reflns_number_total             6088
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic101433t_si_001_1.cif
_cod_data_source_block           complex_4
_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_cell_volume        3949.8(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4317299