Molecular Recognition of Inositol 1,4,5-Trisphosphate and Model Compounds in Aqueous Solution by Ditopic Zn2+ Complexes Containing Chiral Linkers
Masanori Kitamura; Hiroyuki Nishimoto; Keita Aoki; Masato Tsukamoto; Shin Aoki; Inorganic Chemistry 49 (2010) 5316–5327; doi:10.1021/ic1004038

data_4315672
_publ_contact_author_email       shinaoki@rs.noda.tus.ac.jp
_publ_contact_author_fax         +81-4-7121-3670
_publ_contact_author_name        'Shin Aoki'
_publ_contact_author_phone       +81-4-7121-3670
_publ_section_title
;
 Molecular Recognition of Inositol 1,4,5-Trisphosphate and Model Compounds
 in Aqueous Solution by Ditopic Zn2+ Complexes Containing Chiral Linkers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5316
_journal_page_last               5327
_journal_paper_doi               10.1021/ic1004038
_journal_volume                  49
_journal_year                    2010
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C23 H50 N10 O8 Zn2, 2(N O3), H2 O '
_chemical_formula_sum            'C23 H50 N12 O15 Zn2'
_chemical_formula_weight         865.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.8633(18)
_cell_length_b                   12.378(3)
_cell_length_c                   31.719(6)
_cell_measurement_reflns_used    7629
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3479.9(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_sigmaI/netI    0.0735
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            28446
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    1.464
_exptl_absorpt_correction_T_max  0.8674
_exptl_absorpt_correction_T_min  0.7583
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1999). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1808
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.797
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.131
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.05(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         7970
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.153
_refine_ls_R_factor_all          0.0978
_refine_ls_R_factor_gt           0.0854
_refine_ls_shift/su_max          0.062
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0992P)^2^+6.1519P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2036
_refine_ls_wR_factor_ref         0.2195
_reflns_number_gt                6746
_reflns_number_total             7970
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1004038_si_002.cif
_cod_data_source_block           General
_cod_original_cell_volume        3480.0(12)
_cod_database_code               4315672
_verf_plat306_alert_2_a
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......     O15     
RESPONSE: O atoms of waters, see _publ_section_exptl_refinement
;
_verf_plat430_alert_2_a
;
PROBLEM: Short Inter D...A Contact  O10 ..  O15     ..     2.53 Ang.   
RESPONSE: Hydrogen bonds formed between them.
;
_verf_plat430_alert_2_b
;
PROBLEM: Short Inter D...A Contact  O11 ..  O15     ..     2.54 Ang.   
RESPONSE: Hydrogen bonds formed between them.
;