Sugar-Metal Ion Interactions: The Complicated Coordination Structures of Cesium Ion with d-Ribose and myo-Inositol
Haijian Hu; Junhui Xue; Xiaodong Wen; Weihong Li; Chao Zhang; Limin Yang; Yizhuang Xu; Guozhong Zhao; Xiaoxia Bu; Kexin Liu; Jia'er Chen; Jinguang Wu; Inorganic Chemistry 52 (2013) 13132–13145; doi:10.1021/ic402027j

data_4336736
_publ_contact_author_address
;
State Key Laboratory of Nuclear Physics and Technology
Institute of Heavy Ion Physics
School of Physics
Peking University
Beijing
P.R.China
;
_publ_contact_author_email       yanglm@pku.edu.cn
_publ_contact_author_fax         +86-10-62758849
_publ_contact_author_name        'Limin Yang'
_publ_contact_author_phone       +86-10-62751889
_publ_section_title
;
 Sugar-Metal Ion Interactions: The Complicated Coordination Structures of
 Cesium Ion with d-Ribose and myo-Inositol
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              13132
_journal_page_last               13145
_journal_paper_doi               10.1021/ic402027j
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C5 H10 Cl Cs O5'
_chemical_formula_sum            'C5 H10 Cl Cs O5'
_chemical_formula_weight         318.49
_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                   6.7596(14)
_cell_length_b                   8.8699(18)
_cell_length_c                   15.191(3)
_cell_measurement_reflns_used    3519
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.4761
_cell_measurement_theta_min      1.3405
_cell_volume                     910.8(3)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics
;
 Mercury: visualization and analysis of crystal structures, C. F. Macrae,
 P. R. Edgington, P. McCabe, E. Pidcock, G. P. Shields, R. Taylor,
 M. Towler and J. van de Streek, J. Appl. Cryst., 39, 453-457, 2006.
;
_computing_publication_material  'SHELX-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'MM007HF + CCD (Saturn724+)'
_diffrn_measurement_method       '\w scans at fixed \c = 45\%'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_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            9319
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    4.341
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.4501
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.323
_exptl_crystal_description       block
_exptl_crystal_F_000             608
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.630
_refine_diff_density_min         -1.245
_refine_diff_density_rms         0.149
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.129
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0250
_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^)+(0.0326P)^2^+1.4670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                2057
_reflns_number_total             2069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic402027j_si_002_2.cif
_cod_data_source_block           Cs-R
_cod_database_code               4336736