Ethylene-bridged asymmetric cavitands as building blocks for supramolecular polymers and capsules
Aakeröy, Christer B.; Chopade, Prashant D.; Desper, John; CrystEngComm 18 (2016) 7457–; doi:10.1039/C6CE00860G

data_7226308
_publ_section_title
;
 Ethylene-bridged asymmetric cavitands as building blocks for
 supramolecular polymers and capsules
;
_journal_issue                   39
_journal_name_full               CrystEngComm
_journal_page_first              7457
_journal_paper_doi               10.1039/C6CE00860G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
;
(C60 H72 O16)2 (C5 H5 N3 Br Cl)3 (H2 O)4 (C2 H3 N)8
;
_chemical_formula_sum            'C151 H191 Br3 Cl3 N17 O36'
_chemical_formula_weight         3166.28
_chemical_name_systematic
;
A-2-4 HOOC-CVT, 2-H2N-4-Cl-5-Br-6-H3C-pyrimidine
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2016-06-02 deposited with the CCDC.
2016-08-11 downloaded from the CCDC.
;
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_cell_volume                     3973.5(4)
_computing_cell_refinement       'Bruker SAINT'
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_computing_publication_material  'Bruker SHELXTL'
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_diffrn_ambient_temperature      120(2)
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_diffrn_measured_fraction_theta_max 0.733
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_Laue_measured_fraction_full 0.945
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_diffrn_reflns_number            37595
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_exptl_crystal_description       prism
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1070P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1843
_refine_ls_wR_factor_ref         0.2085
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_reflns_number_total             20653
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 7226308--7226309.cif.'
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