Stabilization of Calcium- and Terbium-Carboxylate Bonds by NH...O Hydrogen Bonds in a Mononuclear Complex: A Functional Model of the Active Site of Calcium-Binding Proteins
Akira Onoda; Yusuke Yamada; Yoshiki Nakayama; Kazuyuki Takahashi; Hiroshi Adachi; Taka-aki Okamura; Akira Nakamura; Hitoshi Yamamoto; Norikazu Ueyama; Drahomir Vyprachticky; Yoshi Okamoto; Inorganic Chemistry 43 (2004) 4447–4455; doi:10.1021/ic035075t

data_4311214
_publ_section_title
;
 Stabilization of Calcium- and Terbium-Carboxylate Bonds by NH...O
 Hydrogen Bonds in a Mononuclear Complex: A Functional Model of the Active
 Site of Calcium-Binding Proteins
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4447
_journal_page_last               4455
_journal_paper_doi               10.1021/ic035075t
_journal_volume                  43
_journal_year                    2004
_chemical_formula_moiety         'C55 H87 N6 O18 Tb '
_chemical_formula_sum            'C55 H87 N6 O18 Tb'
_chemical_formula_weight         1279.23
_chemical_name_systematic
; 
[Tb{OCOC6H3(NHCO-t-Bu)2}3(H2O)3]-2(H2O)-THF 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Tue Feb 10 13:44:08 2004'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.301(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.464(2)
_cell_length_b                   13.6955(14)
_cell_length_c                   26.228(4)
_cell_measurement_reflns_used    33982
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6259.6(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.930
_diffrn_measured_fraction_theta_max 0.909
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1244
_diffrn_reflns_av_sigmaI/netI    0.1062
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            50382
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  0.887
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2672
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.043
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     749
_refine_ls_number_reflns         13038
_refine_ls_number_restraints     114
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0989
_refine_ls_R_factor_gt           0.0635
_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^)+(0.0688P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1480
_refine_ls_wR_factor_ref         0.1580
_reflns_number_gt                7867
_reflns_number_total             13038
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic035075tsi20040225_084922_2.cif
_cod_data_source_block           5
_cod_original_cell_volume        6259.7(14)
_cod_database_code               4311214