Second-Coordination-Sphere Effects Increase the Catalytic Efficiency of an Extended Model for FeIIIMII Purple Acid Phosphatases
Bernardo de Souza; Gabriel L. Kreft; Tiago Bortolotto; Hernán Terenzi; Adailton J. Bortoluzzi; Eduardo E. Castellano; Rosely A. Peralta; Josiel B. Domingos; Ademir Neves; Inorganic Chemistry 52 (2013) 3594–3596; doi:10.1021/ic400025j

data_4334356
_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)37216888
_publ_contact_author_name        'Ademir Neves'
_publ_contact_author_phone       55(48)37216844
_publ_section_title
;
 Second-Coordination-Sphere Effects Increase the Catalytic Efficiency of
 an Extended Model for FeIIIMII Purple Acid Phosphatases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3594
_journal_page_last               3596
_journal_paper_doi               10.1021/ic400025j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C36 H38 Cu Fe N5 O5, 2(Cl O4), H2O'
_chemical_formula_sum            'C36 H40 Cl2 Cu Fe N5 O14'
_chemical_formula_weight         957.02
_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           'SHELXL97 and manual editing'
_cell_angle_alpha                90.00
_cell_angle_beta                 101.503(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.6927(6)
_cell_length_b                   20.5980(10)
_cell_length_c                   18.6984(8)
_cell_measurement_temperature    296(2)
_cell_volume                     4035.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0591
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22932
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    1.092
_exptl_absorpt_correction_T_max  0.9177
_exptl_absorpt_correction_T_min  0.8533
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_description       prism
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.127
_refine_diff_density_min         -1.075
_refine_diff_density_rms         0.100
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         7014
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.1198
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1559P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2208
_refine_ls_wR_factor_ref         0.2483
_reflns_number_gt                4365
_reflns_number_total             7014
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic400025j_si_002.cif
_cod_data_source_block           complex_1
_cod_original_sg_symbol_Hall     -P2yn
_cod_database_code               4334356