Cation-Triggered Drug Release from a Porous Zinc-Adeninate Metal-Organic Framework
Jihyun An; Steven J. Geib; Nathaniel L. Rosi; Journal of the American Chemical Society 131 (2009) 8376–8377; doi:10.1021/ja902972w

data_4104581
_publ_section_title
;
 Cation-Triggered Drug Release from a Porous Zinc-Adeninate Metal-Organic
 Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              8376
_journal_page_last               8377
_journal_paper_doi               10.1021/ja902972w
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C104 H64 N20 O25 Zn8'
_chemical_formula_weight         2516.87
_chemical_name_common            bio-MOF-1
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           98
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw 2bw'
_symmetry_space_group_name_H-M   'I 41 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.237(2)
_cell_length_b                   38.237(2)
_cell_length_c                   11.1753(12)
_cell_measurement_reflns_used    942
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      18.39
_cell_measurement_theta_min      2.42
_cell_volume                     16339(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker Smart Apex CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.1164
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       45
_diffrn_reflns_limit_k_min       -45
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            65848
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    1.207
_exptl_absorpt_correction_T_max  0.8303
_exptl_absorpt_correction_T_min  0.7943
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Sadabs'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.023
_exptl_crystal_description       rod
_exptl_crystal_F_000             5072
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.966
_refine_diff_density_min         -0.640
_refine_diff_density_rms         0.154
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.56(4)
_refine_ls_extinction_coef       0.00012(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.528
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         7210
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.530
_refine_ls_R_factor_all          0.1267
_refine_ls_R_factor_gt           0.0940
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2376
_refine_ls_wR_factor_ref         0.2501
_reflns_number_gt                5286
_reflns_number_total             7210
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja902972w_si_001.cif
_cod_data_source_block           bio-MOF-1
_cod_database_code               4104581