Structure modeling, synthesis and X-ray diffraction determination of an extra-large calixarene-based coordination cage and its application in drug delivery.
Du, Shangchao; Yu, Tang-Qing; Liao, Wuping; Hu, Chunhua; Dalton transactions (Cambridge, England : 2003) 44 (2015) 14394–14402; doi:10.1039/c5dt01526j

data_7035735
_publ_section_title
;
 Structure modeling, synthesis and X-ray diffraction determination of an
 extra-large calixarene-based coordination cage and its application in
 drug delivery.
;
_journal_issue                   32
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14394
_journal_page_last               14402
_journal_paper_doi               10.1039/c5dt01526j
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C1104 H1818 Co24 N162 O282 S24'
_chemical_formula_weight         24056.85
_space_group_crystal_system      tetragonal
_space_group_IT_number           87
_space_group_name_Hall           '-I 4'
_space_group_name_H-M_alt        'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     isomor
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-06-23 deposited with the CCDC.
2015-07-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
_cell_formula_units_Z            2
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_cell_length_b                   40.533(10)
_cell_length_c                   64.804(16)
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_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      14.02
_cell_measurement_theta_min      2.18
_cell_volume                     106468(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Isomorphous Replacement/Molecular Modelling'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'searled tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_unetI/netI     0.0409
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_diffrn_reflns_limit_k_min       -28
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_diffrn_reflns_limit_l_min       -44
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_diffrn_reflns_point_group_measured_fraction_full 0.997
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.750
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_exptl_crystal_recrystallization_method 'Solvothermal crystallization'
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_platon_squeeze_details
; 
15626 electrons in voids account for 12 (C2H5)3NH+ (58 e-) cations 
and 312 N,N-dimethylacetamide (DMA, C3H7NO, 48 e-) molecules.
;
_refine_diff_density_max         0.299
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_refine_ls_number_reflns         9409
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_refine_ls_R_factor_all          0.1068
_refine_ls_R_factor_gt           0.0893
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2632
_refine_ls_wR_factor_ref         0.2875
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7622
_reflns_number_total             9409
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt01526j2.cif
_cod_data_source_block           CIAC-114_sq
_cod_depositor_comments          'Adding full bibliography for 7035735.cif.'
_cod_original_cell_volume        106470(60)
_cod_database_code               7035735
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.825
_shelx_estimated_absorpt_t_max   0.894
_platon_squeeze_void_probe_radius 1.20
_shelx_res_checksum              67788
_shelx_fab_checksum              16453