Amide Hydrolysis Reactivity of a N4O-Ligated Zinc Complex: Comparison of Kinetic and Themodynamic Parameters with Those of the Corresponding Amide Methanolysis Reaction
Ewa Szajna-Fuller; Gajendrasingh K. Ingle; Rex W. Watkins; Atta M. Arif; Lisa M. Berreau; Inorganic Chemistry 46 (2007) 2353–2355; doi:10.1021/ic0622813

data_4307800
_publ_section_title
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Amide Hydrolysis Reactivity of a N4O-Ligated Zinc Complex: Comparison of
Kinetic and Themodynamic Parameters with Those of the Corresponding Amide
Methanolysis Reaction
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2353
_journal_page_last               2355
_journal_paper_doi               10.1021/ic0622813
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '4(C23 H28 N5 O2 Zn),4(O4 Cl),(H2 O)'
_chemical_formula_sum            'C46 H57 Cl2 N10 O12.5 Zn2'
_chemical_formula_weight         1151.66
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.2821(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.2799(6)
_cell_length_b                   14.0668(2)
_cell_length_c                   28.5669(5)
_cell_measurement_reflns_used    10840
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      1.018
_cell_volume                     10318.7(3)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    'WinGX, Ortep3'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Nonius KappaCCD Diffractometer'
_diffrn_measurement_method       'Phi plus Omega scan'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            20555
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    1.104
_exptl_absorpt_correction_T_max  0.8519
_exptl_absorpt_correction_T_min  0.7329
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO-SMN (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4776
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.630
_refine_diff_density_min         -1.107
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         11726
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0504
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0451P)^2^+37.7507P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1313
_reflns_number_gt                8416
_reflns_number_total             11726
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0622813si20061130_074239.cif
_cod_data_source_block           usu121
_cod_depositor_comments
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The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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_formula_sum        'C46 H57 Cl2 N10 O12.50 Zn2'
_cod_database_code               4307800