First aminoacetone chelate: [Co(tren){NH2CH2C(O)CH3}]3±a substrate binding and activation model for zinc(II)-dependent 5-aminolaevulinic acid dehydratase.
Gumm, Andreas; Hammershøi, Anders; Kofod-Hansen, Mikael; Mønsted, Ole; Osholm Sørensen, Henning; Dalton transactions (Cambridge, England : 2003)  (2007) 3227–3231; doi:10.1039/b707186h

data_7005955
_publ_section_title
;
 First aminoacetone chelate: [Co(tren){NH2CH2C(O)CH3}]3+-a substrate
 binding and activation model for zinc(II)-dependent 5-aminolaevulinic
 acid dehydratase.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3227
_journal_page_last               3231
_journal_paper_doi               10.1039/b707186h
_journal_year                    2007
_chemical_formula_moiety         'C9 H25 Co N5 O, 3(Cl O4), H2 O'
_chemical_formula_sum            'C9 H27 Cl3 Co N5 O14'
_chemical_formula_weight         594.64
_space_group_IT_number           14
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_symmetry_space_group_name_Hall  '-P 2yn'
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_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 92.72(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.186(3)
_cell_length_b                   19.876(5)
_cell_length_c                   11.545(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    122.0(5)
_cell_measurement_theta_max      20.19
_cell_measurement_theta_min      19.36
_cell_volume                     2105.5(10)
_computing_cell_refinement       'Enraf-Nonius Express (1994)'
_computing_data_collection       'Enraf-Nonius Express (1994)'
_computing_data_reduction        'DREAR (Blessing, 1987)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
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_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
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_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0367
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8275
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        7.8
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(DeTitta, 1985)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_density_meas      ?
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_exptl_crystal_description       plate
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_refine_diff_density_min         -0.591
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.553
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5312
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.553
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0362
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[\s^2^(Fo^2^)]
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0557
_refine_ls_wR_factor_ref         0.0587
_reflns_number_gt                4223
_reflns_number_total             5312
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b707186h.txt
_cod_data_source_block           fh562
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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        2105.6(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7005955