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_7032375
_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            'C72 H101 B N10 Ni2 O3 S2'
_chemical_formula_weight         1346.98
_chemical_name_systematic
; 
 ? 
;
_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           '[LNi2(mu-L-alanyl-L-alaninato)]BPh4x2MeCN'
_cell_angle_alpha                97.83(3)
_cell_angle_beta                 105.66(3)
_cell_angle_gamma                115.48(3)
_cell_formula_units_Z            2
_cell_length_a                   14.872(3)
_cell_length_b                   16.889(3)
_cell_length_c                   17.068(3)
_cell_measurement_reflns_used    20402
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      3.05
_cell_volume                     3565.9(19)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP3 (FARRUGIA)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.933
_diffrn_measured_fraction_theta_max 0.933
_diffrn_measurement_device_type  'BRUKER AXS'
_diffrn_measurement_method       hemisphere
_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  0.0497
_diffrn_reflns_av_sigmaI/netI    0.1232
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19322
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.45
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.9102
_exptl_absorpt_correction_T_min  0.8828
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1440
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.042
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.006(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.718
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_refine_ls_number_reflns         18120
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.718
_refine_ls_R_factor_all          0.0729
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0273P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                9782
_reflns_number_total             18120
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031836
_cod_data_source_file            c4dt02007c2.cif
_cod_data_source_block           p1
_cod_original_cell_volume        3566.0(12)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7032375