A series of porous metal‒organic frameworks with hendecahedron cage: Structural variation and drug slow release properties
Wei, Lian-Qiang; Li, Yue; Mao, Li-Yuan; Chen, Qing; Lin, Ning; Journal of Solid State Chemistry 257 (2018) 58–63; doi:10.1016/j.jssc.2017.09.021

data_1561318
_publ_section_title
;
 A series of porous metal--organic frameworks with hendecahedron cage:
 Structural variation and drug slow release properties
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              58
_journal_page_last               63
_journal_paper_doi               10.1016/j.jssc.2017.09.021
_journal_volume                  257
_journal_year                    2018
_chemical_formula_sum            'C46 H27 Cu3 N2 O13'
_chemical_formula_weight         1006.31
_space_group_crystal_system      tetragonal
_space_group_IT_number           141
_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   19.5653(3)
_cell_length_b                   19.5653(3)
_cell_length_c                   60.4261(10)
_cell_measurement_reflns_used    8359
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      62.4390
_cell_measurement_theta_min      4.2750
_cell_volume                     23131.2(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_unetI/netI     0.0163
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       69
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            19135
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        62.622
_diffrn_reflns_theta_max         62.622
_diffrn_reflns_theta_min         3.149
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80503
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.578
_exptl_crystal_description       block
_exptl_crystal_F_000             4064
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.701
_refine_diff_density_min         -0.270
_refine_diff_density_rms         0.061
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         4888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0967P)^2^+25.0597P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1463
_refine_ls_wR_factor_ref         0.1535
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4442
_reflns_number_total             4888
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-257-58.cif
_cod_data_source_block           Cu-pyz-MOF(RT)
_cod_original_cell_volume        23131.2(8)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               1561318
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              29831
_shelx_hkl_checksum              33873