Dynamic Enolate Recognition in Aqueous Solution by Zinc(II) in a Phenacyl-Pendant Cyclen Complex: Implications for the Role of Zinc(II) in Class II Aldolases
Eiichi Kimura; Teruhiro Gotoh; Tohru Koike; Motoo Shiro; Journal of the American Chemical Society 121 (1999) 1267–1274; doi:10.1021/ja982904e

data_4116296
_publ_section_title
;
 Dynamic Enolate Recognition in Aqueous Solution by Zinc(II) in a
 Phenacyl-Pendant Cyclen Complex: Implications for the Role of Zinc(II) in
 Class II Aldolases
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1267
_journal_page_last               1274
_journal_paper_doi               10.1021/ja982904e
_journal_volume                  121
_journal_year                    1999
_chemical_formula_moiety         'C16 H27 Br N4 O2 Zn 2+, (Cl O4 1-)2'
_chemical_formula_structural     '(Zn C16 H27 N4 O2 Br) (Cl O4)3'
_chemical_formula_sum            'C16 H27 Br Cl2 N4 O10 Zn'
_chemical_formula_weight         651.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Sat Aug  8 13:38:32 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 97.12(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.221(8)
_cell_length_b                   11.052(7)
_cell_length_c                   18.194(9)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     2438(3)
_computing_cell_refinement
;

R-AXIS IV Data Processing Software (Rigaku, 1996)

;
_computing_data_collection
;

R-AXIS IV Data Processing Software (Rigaku, 1996)

;
_computing_data_reduction        'teXsan (MSC & Rigaku, 1998)'
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_computing_structure_solution    'SIR92 (Altomare, 1994)'
_diffrn_ambient_temperature      298.2
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_diffrn_measurement_device_type  'Rigaku RAXIS-IV'
_diffrn_radiation_detector       'Imaging Plate'
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_exptl_crystal_size_mid          0.050
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00070|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0461
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            ja982904e.cif
_cod_data_source_block           C16H27BrCl2N4O10Zn
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_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C16 H27 Br Cl2 N4 O10 Zn '
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