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_7036840
_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
'[Zn2 (C4 H9 N O) (C21 H9 N O8)], 1.75(C4 H9 N O)'
_chemical_formula_sum            'C32 H33.75 N3.75 O10.75 Zn2'
_chemical_formula_weight         773.62
_chemical_name_systematic        ?
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n'
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-97
_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            8
_cell_length_a                   27.4541(15)
_cell_length_b                   27.4541
_cell_length_c                   9.7375(5)
_cell_measurement_reflns_used    9925
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.4575
_cell_measurement_theta_min      2.2192
_cell_volume                     7339.4(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            69414
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.219
_exptl_absorpt_coefficient_mu    1.366
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.400
_exptl_crystal_description       prism
_exptl_crystal_F_000             3184
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.952
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         8429
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0586
_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^)+(0.0742P)^2^+11.1633P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1397
_refine_ls_wR_factor_ref         0.1499
_reflns_number_gt                6482
_reflns_number_total             8429
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt02171e2.cif
_cod_data_source_block           zn_sq
_cod_original_cell_volume        7339.4(9)
_cod_database_code               7036840
_shelx_estimated_absorpt_t_min   0.726
_shelx_estimated_absorpt_t_max   0.875
_shelx_res_checksum              4694
_shelx_fab_checksum              49307