Endohedrally functionalised porous organic cages.
Burgun, Alexandre; Valente, Peter; Evans, Jack D.; Huang, David M.; Sumby, Christopher J.; Doonan, Christian J.; Chemical communications (Cambridge, England) 52 (2016) 8850–8853; doi:10.1039/c6cc04423a

data_7124760
_publ_section_title
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 Endohedrally functionalised porous organic cages.
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_journal_issue                   57
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8850
_journal_page_last               8853
_journal_paper_doi               10.1039/c6cc04423a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_sum            'C116 H66 N2 O2'
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_space_group_crystal_system      tetragonal
_space_group_IT_number           142
_space_group_name_Hall           '-I 4bd 2c'
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_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
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;
2016-04-25 deposited with the CCDC.
2016-06-17 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
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_diffrn_measurement_device_type  'ADSC Quantum 315r'
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_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
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_diffrn_reflns_limit_l_min       -50
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_exptl_absorpt_coefficient_mu    0.039
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1621P)^2^+11.1135P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc04423a2.cif
_cod_data_source_block           C1-N2alpha
_cod_depositor_comments
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The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
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_cod_original_cell_volume        61377(21)
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_cod_database_code               7124760