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_7032373
_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            'C67 H92 B N7 Ni2 O2 S2'
_chemical_formula_weight         1219.83
_chemical_name_common            '[Ni2LMe(mu-L-prolinato)]BPh4'
_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'
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_cell_angle_alpha                116.77(3)
_cell_angle_beta                 105.89(3)
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_cell_formula_units_Z            2
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_cell_length_b                   16.340(3)
_cell_length_c                   16.867(3)
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_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      25.0
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_cell_volume                     3485.2(19)
_computing_cell_refinement       SMART
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    'ORTEP 3 (FARRUGIA)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0154
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_diffrn_reflns_number            25610
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_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.8818
_exptl_absorpt_correction_T_min  0.8554
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.162
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
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_platon_squeeze_details
;
;
_refine_diff_density_max         0.595
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_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(8)
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_refine_ls_number_reflns         22331
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_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0347
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             7031834
_cod_data_source_file            c4dt02007c2.cif
_cod_data_source_block           4
_cod_original_cell_volume        3485.2(11)
_cod_original_sg_symbol_H-M      P1
_cod_database_code               7032373