A hexanuclear gadolinium-organic octahedron as a sensitive MRI contrast agent for selectively imaging glucosamine in aqueous media
Cheng He; Xiao Wu; Jichuan Kong; Tao liu; Xiaolin Zhang; Chunying Duan; Chem.Commun. 48 (2012) 9290–; doi:10.1039/c2cc33177b

data_7108315
_publ_section_title
;
 A hexanuclear gadolinium-organic octahedron as a sensitive MRI contrast
 agent for selectively imaging glucosamine in aqueous media
;
_journal_name_full               Chem.Commun.
_journal_page_first              9290
_journal_paper_doi               10.1039/c2cc33177b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C116 H128 Cl6 Gd6 N48 O66'
_chemical_formula_weight         4406.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           148
_symmetry_cell_setting           rhombohedral
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            6
_cell_length_a                   30.9426(5)
_cell_length_b                   30.9426(5)
_cell_length_c                   35.5088(13)
_cell_measurement_temperature    180(2)
_cell_volume                     29442.9(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      180(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.1045
_diffrn_reflns_av_sigmaI/netI    0.1942
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            41434
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    2.168
_exptl_absorpt_correction_T_max  0.6710
_exptl_absorpt_correction_T_min  0.5820
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             13044
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.305
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     927
_refine_ls_number_reflns         11487
_refine_ls_number_restraints     1278
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.2465
_refine_ls_R_factor_gt           0.0795
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0550P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2091
_reflns_number_gt                3068
_reflns_number_total             11487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc33177b.txt
_cod_data_source_block           sad
_cod_original_sg_symbol_H-M      R-3
_cod_database_code               7108315