Relaxometry Studies of a Highly Stable Nanoscale Metal-Organic Framework Made of Cu(II), Gd(III), and the Macrocyclic DOTP
Arnau Carné-Sánchez; Célia S. Bonnet; Inhar Imaz; Julia Lorenzo; Éva Tóth; Daniel Maspoch; Journal of the American Chemical Society 135 (2013) 17711–17714; doi:10.1021/ja4094378

data_4121209
_publ_section_title
;
 Relaxometry Studies of a Highly Stable Nanoscale Metal-Organic Framework
 Made of Cu(II), Gd(III), and the Macrocyclic DOTP
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              17711
_journal_page_last               17714
_journal_paper_doi               10.1021/ja4094378
_journal_volume                  135
_journal_year                    2013
_chemical_formula_moiety         'C24 H46 Cl2 Cu2 Gd2 N8 O24 P8, 9(O)'
_chemical_formula_sum            'C24 H46 Cl2 Cu2 Gd2 N8 O33 P8'
_chemical_formula_weight         1734.95
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                95.63(7)
_cell_angle_beta                 104.80(6)
_cell_angle_gamma                117.75(6)
_cell_formula_units_Z            2
_cell_length_a                   13.302(4)
_cell_length_b                   13.352(4)
_cell_length_c                   19.894(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2924(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.917
_diffrn_measured_fraction_theta_max 0.917
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            11776
_diffrn_reflns_theta_full        27.06
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         5.11
_exptl_absorpt_coefficient_mu    3.361
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   scalepack
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.971
_exptl_crystal_description       plate
_exptl_crystal_F_000             2134
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_refine_diff_density_max         3.557
_refine_diff_density_min         -4.252
_refine_diff_density_rms         0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     537
_refine_ls_number_reflns         11776
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0816
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1597P)^2^+36.4248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2118
_refine_ls_wR_factor_ref         0.2190
_reflns_number_gt                10628
_reflns_number_total             11776
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja4094378_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        2923.1(8)
_cod_database_code               4121209