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_7110509
_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            'C35 H46 B Cu N5 O4'
_chemical_formula_weight         675.14
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Mar  2 21:30:33 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                92.29(3)
_cell_angle_beta                 113.71(3)
_cell_angle_gamma                101.13(3)
_cell_formula_units_Z            2
_cell_length_a                   10.238(4)
_cell_length_b                   18.026(7)
_cell_length_c                   10.065(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.9
_cell_volume                     1654.4(11)
_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      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.07489
_diffrn_orient_matrix_UB_12      0.01689
_diffrn_orient_matrix_UB_13      -0.08536
_diffrn_orient_matrix_UB_21      -0.00618
_diffrn_orient_matrix_UB_22      0.04009
_diffrn_orient_matrix_UB_23      0.06744
_diffrn_orient_matrix_UB_31      0.07976
_diffrn_orient_matrix_UB_32      0.03687
_diffrn_orient_matrix_UB_33      -0.01207
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.069
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_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7778
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        -2.66
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.707
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_exptl_absorpt_correction_T_min  0.941
_exptl_absorpt_correction_type   psi-scan
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_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             714.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.470
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5756
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0502
_refine_ls_shift/su_max          0.0750
_refine_ls_shift/su_mean         0.0070
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                5756
_reflns_number_total             7586
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            901569hsup1.cif
_cod_data_source_block           Tan264_Cu_complex_98/12/4
_cod_depositor_comments
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Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        1654(1)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C35 H46 B Cu N5 O4 '
_cod_database_code               7110509