Structure, stability and relaxivity of trinuclear triangular complexes.
Zebret, Soumaila; Torres, Elena; Terreno, Enzo; Guénée, Laure; Senatore, Carmine; Hamacek, Josef; Dalton transactions (Cambridge, England : 2003) 40 (2011) 4284–4290; doi:10.1039/c0dt01739f

data_7015567
_publ_section_title
;
 Structure, stability and relaxivity of trinuclear triangular
 complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4284
_journal_page_last               4290
_journal_paper_doi               10.1039/c0dt01739f
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C42 H30 Gd3 N9 O24,3.5(C2H6OS),12(H2O)'
_chemical_formula_sum            'C49 H48 Gd3 N9 O39.5 S3.5'
_chemical_formula_weight         1978.9
_chemical_name_systematic
;
?
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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            8
_cell_length_a                   24.4761(11)
_cell_length_b                   24.4761(11)
_cell_length_c                   24.4761(11)
_cell_measurement_reflns_used    7995
_cell_measurement_temperature    180(2)
_cell_measurement_theta_max      25.95
_cell_measurement_theta_min      2.1
_cell_volume                     14663.1(11)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    'diamond '
_computing_publication_material  Shelxl_ACTA
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      180(2)
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0208
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            112918
_diffrn_reflns_theta_full        26.03
_diffrn_reflns_theta_max         26.03
_diffrn_reflns_theta_min         2.04
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.89
_exptl_absorpt_correction_T_max  0.5387
_exptl_absorpt_correction_T_min  0.4529
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.79
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             7752
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         3.202
_refine_diff_density_min         -1.372
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         4816
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0966P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1261
_refine_ls_wR_factor_ref         0.1314
_reflns_number_gt                3841
_reflns_number_total             4816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0dt01739f.txt
_cod_data_source_block           1
_cod_original_sg_symbol_Hall     '-P 2AC 2AB 3'
_cod_database_code               7015567