Cleavage of the peptide bond of beta-alanyl-L-histidine (carnosine) induced by a Co(III)-amine complexes: reaction, structure and mechanism.
Saha, Manas K.; Mukhopadhyay, Uday; Bernal, Ivan; Dalton transactions (Cambridge, England : 2003)  (2004) 1466–1473; doi:10.1039/b402571g

data_7014178
_publ_section_title
;
 Cleavage of the peptide bond of beta-alanyl-L-histidine (carnosine)
 induced by a Co(III)-amine complexes: reaction, structure and
 mechanism.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1466
_journal_page_last               1473
_journal_paper_doi               10.1039/b402571g
_journal_year                    2004
_chemical_compound_source        'synthesis as described'
_chemical_formula_sum            'C12 H26 Cl2 Co N7 O10'
_chemical_formula_weight         558.23
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
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_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_a                   10.462(2)
_cell_length_b                   11.035(5)
_cell_length_c                   18.321(6)
_cell_measurement_temperature    293(2)
_cell_measurement_wavelength     0.71073
_cell_volume                     2115.1(12)
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'scintillation LiI'
_diffrn_detector_dtime           1.195
_diffrn_measured_fraction_theta_full 0.745
_diffrn_measured_fraction_theta_max 0.745
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf Nonius TurboCAD4'
_diffrn_measurement_method       'non-profiled omega/2theta scans'
_diffrn_orient_matrix_type
;
x-axis points to radiation source
the matrix is specified in reciprocal space
;
_diffrn_orient_matrix_UB_11      -0.092312
_diffrn_orient_matrix_UB_12      0.014096
_diffrn_orient_matrix_UB_13      0.000534
_diffrn_orient_matrix_UB_21      0.02171
_diffrn_orient_matrix_UB_22      0.046926
_diffrn_orient_matrix_UB_23      -0.041429
_diffrn_orient_matrix_UB_31      -0.011965
_diffrn_orient_matrix_UB_32      -0.024054
_diffrn_orient_matrix_UB_33      -0.080598
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_av_unetI/netI     0.0316
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         2.15
_diffrn_source                   'Enraf Nonius FR590'
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
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_exptl_absorpt_coefficient_mu    1.131
_exptl_absorpt_correction_T_max  0.5693
_exptl_absorpt_correction_T_min  0.4704
_exptl_absorpt_correction_type   Difabs
_exptl_absorpt_process_details
;
emperical

[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.514
_refine_diff_density_min         -0.305
_refine_diff_density_rms         0.062
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         3095
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          4.577
_refine_ls_shift/su_mean         0.178
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0841P)^2^+1.0027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1093
_refine_ls_wR_factor_ref         0.1176
_reflns_number_gt                2653
_reflns_number_total             3095
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b402571g.txt
_cod_data_source_block           compound_3
_cod_original_cell_volume        2115.0(12)
_cod_database_code               7014178
_diffrn_standards_decay_corr_max 1
_diffrn_standards_decay_corr_min 1