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_1561315
_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 H29 Cu3 N4 O13'
_chemical_formula_weight         1036.35
_space_group_crystal_system      tetragonal
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_space_group_name_Hall           '-I 4bd 2'
_space_group_name_H-M_alt        'I 41/a m d :2'
_atom_sites_solution_hydrogens   mixed
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_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      61.6660
_cell_measurement_theta_min      4.5310
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_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
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_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0523
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.988
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_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_point_group_measured_fraction_full 0.988
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_diffrn_reflns_theta_full        62.640
_diffrn_reflns_theta_max         62.640
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_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.877
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72089
_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    0.599
_exptl_crystal_description       block
_exptl_crystal_F_000             4192
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.600
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_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_parameters     162
_refine_ls_number_reflns         4863
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.0777
_refine_ls_R_factor_gt           0.0684
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1029P)^2^+39.3195P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2109
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4034
_reflns_number_total             4863
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-257-58.cif
_cod_data_source_block           1
_cod_original_cell_volume        22994.5(13)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               1561315
_shelx_estimated_absorpt_t_min   0.844
_shelx_estimated_absorpt_t_max   0.917
_shelx_res_checksum              92176
_shelx_hkl_checksum              63167