Interactions between Metal Ions and Carbohydrates. Spectroscopic Characterization and the Topology Coordination Behavior of Erythritol with Trivalent Lanthanide Ions
Limin Yang; Xiaohui Hua; Junhui Xue; Qinghua Pan; Lei Yu; Weihong Li; Yizhuang Xu; Guozhong Zhao; Liming Liu; Kexin Liu; Jia'er Chen; Jinguang Wu; Inorganic Chemistry 51 (2012) 499–510; doi:10.1021/ic2019605

data_4327848
_publ_contact_author             'LiMin Yang'
_publ_contact_author_address
;  School of Physics
   Peking University
   Beijing,100871
   P.R.China
;
_publ_contact_author_email       yanglm@pku.edu.cn
_publ_contact_author_fax         +86-10-62758849
_publ_contact_author_phone       +86-10-62751889
_publ_section_title
;
 Interactions between Metal Ions and Carbohydrates. Spectroscopic
 Characterization and the Topology Coordination Behavior of Erythritol
 with Trivalent Lanthanide Ions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              499
_journal_page_last               510
_journal_paper_doi               10.1021/ic2019605
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C6 H16 Gd N3 O14'
_chemical_formula_weight         511.47
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 100.68(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.8146(16)
_cell_length_b                   12.839(3)
_cell_length_c                   15.207(3)
_cell_measurement_reflns_used    5052
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      27.4848
_cell_measurement_theta_min      1.3627
_cell_volume                     1499.3(6)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2007)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0436
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            7002
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    4.507
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.6035
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.266
_exptl_crystal_description       block
_exptl_crystal_F_000             996
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.053
_refine_diff_density_max         0.816
_refine_diff_density_min         -0.903
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     239
_refine_ls_number_reflns         3401
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0425
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0222P)^2^+8.5565P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0835
_reflns_number_gt                3153
_reflns_number_total             3401
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2019605_si_001_4.cif
_cod_data_source_block           mx1041
_cod_original_cell_volume        1499.4(5)
_cod_database_code               4327848