A porous metal-organic framework with a unique hendecahedron-shaped cage: structure and controlled drug release.
Wei, Lian-Qiang; Chen, Qing; Tang, Li-Le; Zhuang, Chong; Zhu, Wen-Run; Lin, Ning; Dalton transactions (Cambridge, England : 2003) 45 (2016) 3694–3697; doi:10.1039/c5dt04379d

data_7038109
_publ_section_title
;
 A porous metal-organic framework with a unique hendecahedron-shaped cage:
 structure and controlled drug release.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3694
_journal_page_last               3697
_journal_paper_doi               10.1039/c5dt04379d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C46 H28 Cu3 N2 O13'
_chemical_formula_weight         1007.32
_chemical_name_systematic
; 
?
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-11-04 deposited with the CCDC.
2016-01-21 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.2590(2)
_cell_length_b                   19.2590(2)
_cell_length_c                   61.2256(12)
_cell_measurement_temperature    150(2)
_cell_volume                     22709.1(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.39t (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.39t (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.39t (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_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  0.0393
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       76
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            31618
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    0.583
_exptl_absorpt_correction_T_max  0.8728
_exptl_absorpt_correction_T_min  0.7593
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.589
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             4072
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         6161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0456
_refine_ls_R_factor_gt           0.0403
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0790P)^2^+30.7350P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1474
_refine_ls_wR_factor_ref         0.1497
_reflns_number_gt                5263
_reflns_number_total             6161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5dt04379d2.cif
_cod_data_source_block           cumnpyz_1_1_sqd
_cod_depositor_comments          'Adding full bibliography for 7038109.cif.'
_cod_original_cell_volume        22709.2(6)
_cod_original_sg_symbol_H-M      I41/amd
_cod_database_code               7038109
_platon_squeeze_void_probe_radius 1.20