A self-assembled nanotube supported by halogen bonding interactions
Kennedy, Stuart R.; Main, Mawgan U.; Pulham, Colin R.; Ling, Irene; Dalgarno, Scott J.; CrystEngComm 21 (2019) 786–; doi:10.1039/C8CE01824C

data_7232100
_publ_section_title
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 A self-assembled nanotube supported by halogen bonding interactions
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_journal_issue                   5
_journal_name_full               CrystEngComm
_journal_page_first              786
_journal_paper_doi               10.1039/C8CE01824C
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C34 H34 Br2 O4'
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_space_group_name_Hall           '-R 3'
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_audit_update_record
;
2018-10-24 deposited with the CCDC.
2018-12-17 downloaded from the CCDC.
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Spherical absorption correction
 using equivalent radius and absorption coefficient.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
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_exptl_crystal_description       Cylinder
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0422P)^2^+52.9639P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
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_reflns_Friedel_coverage         0.000
_reflns_number_gt                5695
_reflns_number_total             7953
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01824c2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Sphere' changed to 'sphere'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7232100.cif.
;
_cod_original_cell_volume        13569.8(6)
_cod_database_code               7232100
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.335
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_shelx_res_checksum              2206