Synthesis, Structure, Properties, and Phosphatase-Like Activity of the First Heterodinuclear FeIIIMnII Complex with the Unsymmetric Ligand H2BPBPMP as a Model for the PAP in Sweet Potato
Peter Karsten; Ademir Neves; Adailton J. Bortoluzzi; Mauricio Lanznaster; Valderes Drago; Inorganic Chemistry 41 (2002) 4624–4626; doi:10.1021/ic025674k

data_4318480
_publ_section_title
;
 Synthesis, Structure, Properties, and Phosphatase-Like Activity of the
 First Heterodinuclear FeIIIMnII Complex with the Unsymmetric Ligand
 H2BPBPMP as a Model for the PAP in Sweet Potato
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4624
_journal_page_last               4626
_journal_paper_doi               10.1021/ic025674k
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         '[FeMn(BPBPMP)(OAc)2]ClO4 1/3H2O'
_chemical_formula_sum            'C38 H39.6 Cl Fe Mn N5 O10.3'
_chemical_formula_weight         877,38
_chemical_name_common            '[FeMn(BPBPMP)(OAc)2]ClO4 1/3H2O'
_chemical_name_systematic
; 
{2-[bis(2-pyridylmethyl)-aminomethyl]-6-[(2-hydroxybenzyl)(2-pyridylmethyl)
-aminomethyl]-4-methylphenolate}iron(III)manganese(II) diacetate perchlorate 
hydrate
;
_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                 117.194(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.513(3)
_cell_length_b                   10.7500(18)
_cell_length_c                   20.908(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    208(2)
_cell_measurement_theta_max      17.3
_cell_measurement_theta_min      9.0
_cell_volume                     3901.0(17)
_computing_cell_refinement       CAD4
_computing_data_collection       CAD4
_computing_data_reduction        'HELENA (Spek, 1966)'
_computing_molecular_graphics    'ORTEP 3 (L.J. Farrugia, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      208(2)
_diffrn_measured_fraction_theta_full 0.771
_diffrn_measured_fraction_theta_max 0.771
_diffrn_measurement_device_type  'CAD4 ENRAF NONIUS'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       -3
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            5654
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         3.91
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  3600
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.828
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8530
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.485
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.994
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0000(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   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     512
_refine_ls_number_reflns         5654
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          1.578
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0666P)^2^+4.0509P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1255
_reflns_number_gt                4241
_reflns_number_total             5654
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic025674k_s1.cif
_cod_data_source_block           l1mnfe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Psi-scan' changed to
'psi-scan' 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^)+(0.0666P)^2^+4.0509P] 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^)+(0.0666P)^2^+4.0509P] 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        3900.9(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4318480