Coordination of Biologically Important α-Amino Acids to Calcium(II) at High pH: Insights from Crystal Structures of Calcium α-Aminocarboxylates
Stefan Fox; Insa Büsching; Walter Barklage; Henry Strasdeit; Inorganic Chemistry 46 (2007) 818–824; doi:10.1021/ic061838b

data_4307301
_publ_section_title
;
Coordination of Biologically Important \a-Amino Acids to Calcium(II) at
High pH: Insights from Crystal Structures of Calcium \a-Aminocarboxylates
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              818
_journal_page_last               824
_journal_paper_doi               10.1021/ic061838b
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C6 H18 Ca N2 O7'
_chemical_formula_weight         270.29
_chemical_name_common            compound_2
_chemical_name_systematic
; 
 calcium alaninate trihydrate 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.15(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.143(1)
_cell_length_b                   6.433(1)
_cell_length_c                   13.814(1)
_cell_measurement_temperature    213(2)
_cell_volume                     1187.3(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.926
_diffrn_measured_fraction_theta_max 0.926
_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  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3941
_diffrn_reflns_theta_full        25.96
_diffrn_reflns_theta_max         25.96
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    0.551
_exptl_absorpt_correction_T_max  0.8197
_exptl_absorpt_correction_T_min  0.7629
_exptl_absorpt_correction_type   numerical
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.90
_exptl_crystal_size_mid          0.51
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     89
_refine_ls_number_reflns         1080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0289
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0351P)^2^+1.7201P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0756
_reflns_number_gt                1050
_reflns_number_total             1080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061838bsi20060926_095807_2.cif
_cod_data_source_block           compound_2
_cod_database_code               4307301