The crystal structures of glycylglycine and glycine complexes of cis,cis-1,3,5-triaminocyclohexane–copper(II) as reaction intermediates of metal-promoted peptide hydrolysis
Tan, Xiang Shi; Fujii, Yuki; Sato, Tsuyoshi; Nakano, Yoshiharu; Yashiro, Morio; Chemical Communications  (1999) 881–; doi:10.1039/a901569h

data_7110510
_publ_section_title
;
 The crystal structures of glycylglycine and glycine complexes of
 cis,cis-1,3,5-triaminocyclohexane--copper(II) as reaction intermediates
 of metal-promoted peptide hydrolysis
;
_journal_issue                   10
_journal_name_full               'Chemical Communications'
_journal_page_first              881
_journal_paper_doi               10.1039/a901569h
_journal_year                    1999
_chemical_formula_sum            'C32 H39 B Cu N4 O2'
_chemical_formula_weight         586.04
_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'
_audit_creation_date             'Wed Oct  7 17:05:19 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.879(2)
_cell_length_b                   30.374(9)
_cell_length_c                   9.769(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      17.1
_cell_measurement_theta_min      14.9
_cell_volume                     2931.3(12)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
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_diffrn_orient_matrix_UB_32      -0.02679
_diffrn_orient_matrix_UB_33      -0.01169
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_standards_number         0
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_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
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_refine_ls_abs_structure_Flack   0.63(2)
_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0518
_refine_ls_shift/su_max          0.0960
_refine_ls_shift/su_mean         0.0140
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00004|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0510
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_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            901569hsup1.cif
_cod_data_source_block           Tan168_Cu(tach)(gly)_compl
_cod_depositor_comments
;
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Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        2931(1)
_cod_original_sg_symbol_H-M      'P 21 21 21   '
_cod_original_formula_sum        'C32 H39 B Cu N4 O2 '
_cod_database_code               7110510