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_1561317
_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            'C42 H25 Cu3 N0 O15'
_chemical_formula_weight         960.24
_space_group_crystal_system      tetragonal
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_cell_measurement_theta_min      4.3090
_cell_volume                     23469.7(16)
_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
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_diffrn_reflns_Laue_measured_fraction_full 0.981
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_diffrn_reflns_theta_full        62.685
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_diffrn_source                   'Enhance Ultra (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.844
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_exptl_absorpt_correction_T_min  0.09653
_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    0.544
_exptl_crystal_description       block
_exptl_crystal_F_000             3872
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.15
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_refine_ls_extinction_coef       .
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_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0870
_refine_ls_R_factor_gt           0.0608
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1444
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2751
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            JSSC-2018-257-58.cif
_cod_data_source_block           3
_cod_original_cell_volume        23469.7(18)
_cod_original_sg_symbol_H-M      'I 41/a m d'
_cod_database_code               1561317
_shelx_res_checksum              13525
_shelx_hkl_checksum              31725