Combined Experimental and Simulation Study of Large Nanocage-based Metal-Organic Frameworks for Drug Delivery
Liu, Jian-Qiang; Li, X. F.; Gu, C. Y.; da Silva, Júlio C. S.; Barros, Amanda L.; Júnior, Severino Alves; Li, B. H.; Ren, Fei; Batten, Stuart R.; Soares, Thereza A.; Dalton Trans. 44 (2015) 19370–19382; doi:10.1039/C5DT02171E

data_7036838
_publ_section_title
;
 Combined Experimental and Simulation Study of Large Nanocage-based
 Metal-Organic Frameworks for Drug Delivery
;
_journal_issue                   44
_journal_name_full               'Dalton Trans.'
_journal_page_first              19370
_journal_page_last               19382
_journal_paper_doi               10.1039/C5DT02171E
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety
'(C2 H8 N)+, [Sm3 (H2 O) (C3 H7 N O)2 (C21 H9 N O8)2] (C H O2)2]-, 18H(H2 O), 2 (C3 H7 N O)''
_chemical_formula_sum            'C58 H94 N7 O43 Sm3'
_chemical_formula_weight         2028.45
_space_group_crystal_system      cubic
_space_group_IT_number           204
_space_group_name_Hall           '-I 2 2 3'
_space_group_name_H-M_alt        'I m -3'
_symmetry_space_group_name_Hall  '-I 2 2 3'
_symmetry_space_group_name_H-M   'I m -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-08 deposited with the CCDC.
2015-10-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            24
_cell_length_a                   38.3513(17)
_cell_length_b                   38.3513
_cell_length_c                   38.3513
_cell_measurement_reflns_used    9856
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.5216
_cell_measurement_theta_min      2.2551
_cell_volume                     56408(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0297
_diffrn_reflns_laue_measured_fraction_full 0.999
_diffrn_reflns_laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -49
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            175427
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.492
_diffrn_reflns_theta_min         1.679
_exptl_absorpt_coefficient_mu    1.934
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_description       prism
_exptl_crystal_F_000             24504
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.737
_refine_diff_density_min         -0.959
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       0.000032(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         11288
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0577
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0751P)^2^+657.8595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1479
_refine_ls_wR_factor_ref         0.1699
_reflns_number_gt                9271
_reflns_number_total             11288
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02171e2.cif
_cod_data_source_block           sm
_cod_original_cell_volume        56408(8)
_cod_database_code               7036838
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.747
_shelx_estimated_absorpt_t_max   0.801
_shelx_res_checksum              63251
_shelx_fab_checksum              58652