Factors Controlling Metal-Ion Selectivity in the Binding Sites of Calcium-Binding Proteins. The Metal-Binding Properties of Amide Donors. A Crystallographic and Thermodynamic Study
Laura A. Clapp; Chynthia J. Siddons; Jason R. Whitehead; Donald G. VanDerveer; Robin D. Rogers; Scott T. Griffin; S. Bart Jones; Robert D. Hancock; Inorganic Chemistry 44 (2005) 8495–8502; doi:10.1021/ic050632s

data_4309935
_publ_section_title
;
Factors Controlling Metal-Ion Selectivity in the Binding Sites of
Calcium-Binding Proteins. The Metal-Binding Properties of Amide Donors. A
Crystallographic and Thermodynamic Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8495
_journal_page_last               8502
_journal_paper_doi               10.1021/ic050632s
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C10 H23 La N9 O18.5'
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_chemical_name_systematic
; 
 ? 
;
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_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                95.57(3)
_cell_angle_beta                 94.84(3)
_cell_angle_gamma                98.72(3)
_cell_formula_units_Z            2
_cell_length_a                   8.6949(17)
_cell_length_b                   9.960(2)
_cell_length_c                   16.136(3)
_cell_measurement_temperature    173(2)
_cell_volume                     1367.7(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0206
_diffrn_reflns_av_sigmaI/netI    0.0227
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11671
_diffrn_reflns_theta_full        25.15
_diffrn_reflns_theta_max         25.15
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    1.654
_exptl_absorpt_correction_T_max  0.7124
_exptl_absorpt_correction_T_min  0.5505
_exptl_crystal_density_diffrn    1.710
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             702
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.824
_refine_diff_density_min         -1.248
_refine_diff_density_rms         0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         4850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0415
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0608P)^2^+6.0106P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1091
_refine_ls_wR_factor_ref         0.1107
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_reflns_number_total             4850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050632ssi20050830_035642.cif
_cod_data_source_block           la_edtama
_cod_original_cell_volume        1367.6(5)
_cod_original_formula_sum        'C10 H23 La N9 O18.50'
_cod_database_code               4309935