Selective complexation of α-amino acids and simple peptides via their carboxylate groups.
Schnitter, Roland; Gallego, Daniel; Kersting, Berthold; Dalton transactions (Cambridge, England : 2003) 43 (2014) 13637–13648; doi:10.1039/c4dt02007c

data_7031835
_publ_section_title
;
 Selective complexation of \a-amino acids and simple peptides via their
 carboxylate groups.
;
_journal_issue                   36
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              13637
_journal_page_last               13648
_journal_paper_doi               10.1039/c4dt02007c
_journal_volume                  43
_journal_year                    2014
_chemical_absolute_configuration L
_chemical_formula_sum            'C51.5 H80.75 Cl N9.25 Ni2 O7 S2'
_chemical_formula_weight         1158.49
_chemical_name_common            '[Ni2LMe(mu-L-tyrosinato)]ClO4x2.25MeCN'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                113.857(2)
_cell_angle_beta                 97.723(2)
_cell_angle_gamma                111.779(2)
_cell_formula_units_Z            2
_cell_length_a                   14.0485(4)
_cell_length_b                   15.2778(4)
_cell_length_c                   16.2737(3)
_cell_measurement_reflns_used    20804
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      32.5923
_cell_measurement_theta_min      2.8712
_cell_volume                     2795.05(15)
_computing_cell_refinement
;'CrysAlisPro, Agilent Technologies, Version 1.171.35.21
 (release 20-01-2012 CrysAlis171 .NET)' 
;
_computing_data_collection
;
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21 
(release 20-01-2012 CrysAlis171 .NET)' 
;
_computing_data_reduction
;'CrysAlisPro, Agilent Technologies, Version 1.171.35.21 
(release 20-01-2012 CrysAlis171 .NET)' 
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 16.3560
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini'
_diffrn_measurement_method       'profile data from \q/2\q scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0188
_diffrn_reflns_av_sigmaI/netI    0.0375
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            48198
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.88
_exptl_absorpt_coefficient_mu    0.854
_exptl_absorpt_correction_T_max  0.9195
_exptl_absorpt_correction_T_min  0.8149
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   multi-scan
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1231
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.810
_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   0.039(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1329
_refine_ls_number_reflns         26658
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0491P)^2^+0.9956P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0877
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                22501
_reflns_number_total             26658
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02007c2.cif
_cod_data_source_block           5aClO4
_cod_depositor_comments
'Adding full bibliography for 7031834--7031836.cif.'
_cod_original_cell_volume        2795.05(12)
_cod_original_sg_symbol_H-M      P1
_cod_original_formula_sum        'C51.50 H80.75 Cl N9.25 Ni2 O7 S2'
_cod_database_code               7031835