New FeIIIZnII Complex Containing a Single Terminal Fe-Ophenolate Bond as a Structural and Functional Model for the Active Site of Red Kidney Bean Purple Acid Phosphatase
Mauricio Lanznaster; Ademir Neves; Adailton J. Bortoluzzi; Bruno Szpoganicz; Erineu Schwingel; Inorganic Chemistry 41 (2002) 5641–5643; doi:10.1021/ic025892d

data_4318799
_publ_contact_author_address
;
    Depto. 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)3316826
_publ_section_title
;
 New FeIIIZnII Complex Containing a Single Terminal Fe-Ophenolate Bond as
 a Structural and Functional Model for the Active Site of Red Kidney Bean
 Purple Acid Phosphatase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5641
_journal_page_last               5643
_journal_paper_doi               10.1021/ic025892d
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C38 H39.8 Cl Fe N5 O10.4 Zn'
_chemical_formula_weight         889.62
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.67(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.612(4)
_cell_length_b                   10.795(2)
_cell_length_c                   20.807(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.32
_cell_measurement_theta_min      9.82
_cell_volume                     3936.4(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.943
_diffrn_measured_fraction_theta_max 0.943
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0325
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            7184
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.18
_diffrn_standards_decay_%        2.0
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  '120 min'
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.95660
_exptl_absorpt_correction_T_min  0.90597
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1836
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.43
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.842
_refine_diff_density_min         -1.069
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0027(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         6970
_refine_ls_number_restraints     100
_refine_ls_restrained_S_all      1.263
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0631P)^2^+5.2696P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1272
_reflns_number_gt                5331
_reflns_number_total             6970
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic025892d_s1.cif
_cod_data_source_block           C38H39.8ClFeN5O10.4Zn
_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^)+(0.0631P)^2^+5.2696P] 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^)+(0.0631P)^2^+5.2696P] 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        3936.4(13)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C38 H39.80 Cl Fe N5 O10.40 Zn'
_cod_database_code               4318799