A combined experimental and theoretical insight into the drug delivery of nanoporous metal-organic frameworks
liu, jianqiang; Wang, Jiaping; Jin, Juncheng; Li, Fumei; Li, Baohong; Jin, Jie; Wang, Chun-Feng; Zeng, Yong-Ping; Wang, Yu-Kun; RSC Adv.  (2015) –; doi:10.1039/C5RA12543J

data_7222301
_publ_section_title
;
 A combined experimental and theoretical insight into the drug delivery of
 nanoporous metal-organic frameworks
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C5RA12543J
_journal_year                    2015
_chemical_formula_moiety
'C21 H13 N O14 Zn3 2-, 2(C2 H8 N 1+), 4(H2 O)'
_chemical_formula_sum            'C25 H37 N3 O18 Zn3'
_chemical_formula_weight         863.68
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           108
_space_group_name_Hall           'I 4 -2c'
_space_group_name_H-M_alt        'I 4 c m'
_symmetry_space_group_name_Hall  'I 4 -2c'
_symmetry_space_group_name_H-M   'I 4 c m'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2015-09-21 deposited with the CCDC.
2015-09-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.5138(10)
_cell_length_b                   20.5138
_cell_length_c                   17.8100(8)
_cell_measurement_reflns_used    9053
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.9244
_cell_measurement_theta_min      2.4973
_cell_volume                     7494.7(5)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       '\w scans'
_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  0.0338
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_laue_measured_fraction_full 0.993
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21512
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.497
_diffrn_reflns_theta_min         2.287
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.750127
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_description       prism
_exptl_crystal_F_000             3536
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details
;
 Flack x determined using 1860 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons and Flack (2004), Acta Cryst. A60, s61).
;
_refine_ls_abs_structure_Flack   -0.006(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         4425
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.104
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0319
_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^)+(0.0634P)^2^+0.6713P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.916
_reflns_friedel_fraction_full    0.988
_reflns_friedel_fraction_max     0.976
_reflns_number_gt                4070
_reflns_number_total             4425
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5ra12543j2.cif
_cod_data_source_block           zn_sq
_cod_original_cell_volume        7494.7(8)
_cod_database_code               7222301
_shelxl_version_number           2013-2
_shelx_res_checksum              74253
_shelx_fab_checksum              42359