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_7036839
_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
'Cu2 (H2 O)2 (C21 H17 N O8), 2.222(C4 H9 N O)'
_chemical_formula_sum            'C29.89 H41 Cu2 N3.22 O12.22'
_chemical_formula_weight         768.07
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   mixed
_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                120
_cell_formula_units_Z            9
_cell_length_a                   18.6342(14)
_cell_length_b                   18.6342
_cell_length_c                   37.709(3)
_cell_measurement_reflns_used    2809
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      21.3361
_cell_measurement_theta_min      2.5806
_cell_volume                     11339.6(12)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0844
_diffrn_reflns_av_unetI/netI     0.0529
_diffrn_reflns_laue_measured_fraction_full 0.992
_diffrn_reflns_laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            23422
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         2.186
_exptl_absorpt_coefficient_mu    0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.012
_exptl_crystal_description       prism
_exptl_crystal_F_000             3588
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   none
_exptl_transmission_factor_min   none
_refine_diff_density_max         0.716
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       0.00052(8)
_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   1.295
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     102
_refine_ls_number_reflns         3154
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.311
_refine_ls_R_factor_all          0.0673
_refine_ls_R_factor_gt           0.0485
_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^)+(0.0572P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1409
_reflns_number_gt                2226
_reflns_number_total             3154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02171e2.cif
_cod_data_source_block           cu
_cod_original_cell_volume        11339.7(19)
_cod_database_code               7036839
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.835
_shelx_estimated_absorpt_t_max   0.856
_shelx_res_checksum              76009
_shelx_fab_checksum              21479