Phosphate Triester Hydrolysis Promoted by an N2S(thiolate)Zn Complex: Mechanistic Implications for the Metal-Dependent Reactivity of Peptide Deformylase
David P. Goldberg; Robert C. di Targiani; Frances Namuswe; Ellen C. Minnihan; SeChin Chang; Lev N. Zakharov; Arnold L. Rheingold; Inorganic Chemistry 44 (2005) 7559–7569; doi:10.1021/ic0511571

data_4309782
_publ_section_title
;
Phosphate Triester Hydrolysis Promoted by an N2S(thiolate)Zn Complex:
Mechanistic Implications for the Metal-Dependent Reactivity of Peptide
Deformylase
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7559
_journal_page_last               7569
_journal_paper_doi               10.1021/ic0511571
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C24 H38 Cl2 Fe2 N4 S2'
_chemical_formula_weight         629.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.439(17)
_cell_angle_beta                 94.924(18)
_cell_angle_gamma                107.698(17)
_cell_formula_units_Z            2
_cell_length_a                   9.232(3)
_cell_length_b                   9.634(3)
_cell_length_c                   16.524(5)
_cell_measurement_reflns_used    4589
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.6125
_cell_measurement_theta_min      2.3295
_cell_volume                     1389.2(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.665
_diffrn_measured_fraction_theta_max 0.665
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_av_sigmaI/netI    0.0529
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9485
_diffrn_reflns_theta_full        29.39
_diffrn_reflns_theta_max         29.39
_diffrn_reflns_theta_min         2.52
_exptl_absorpt_coefficient_mu    1.408
_exptl_absorpt_correction_T_max  0.6939
_exptl_absorpt_correction_T_min  0.5396
_exptl_absorpt_correction_type   'Empirical from SADABS'
_exptl_crystal_colour            red/brown
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.826
_refine_diff_density_min         -0.839
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5093
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0566
_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^)+(0.0460P)^2^+7.5164P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1762
_reflns_number_gt                4012
_reflns_number_total             5093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0511571si20050711_065839.cif
_cod_data_source_block           gold08
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1389.2(7)
_cod_database_code               4309782