External-stimulus-triggered conformational inversion of mechanically self-locked pseudo[1]catenane and gemini-catenanes based on A1/A2-alkyne–azide-difunctionalized pillar[5]arenes
Al-Azemi, Talal F.; Vinodh, Mickey; RSC Advances 12 (2022) 1797–1806; doi:10.1039/D1RA09043G

data_7244192
_publ_section_title
;
 External-stimulus-triggered conformational inversion of mechanically
 self-locked pseudo[1]catenane and gemini-catenanes based on
 A1/A2-alkyne--azide-difunctionalized pillar[5]arenes
;
_journal_issue                   3
_journal_name_full               'RSC Advances'
_journal_page_first              1797
_journal_page_last               1806
_journal_paper_doi               10.1039/D1RA09043G
_journal_volume                  12
_journal_year                    2022
_chemical_formula_sum            'C112 H134 N6 O20'
_chemical_formula_weight         1884.24
_space_group_crystal_system      triclinic
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_audit_update_record
;
2020-12-10 deposited with the CCDC.	2022-01-04 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
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_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_point_group_measured_fraction_full 0.950
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_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
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_exptl_crystal_description       Block
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1213P)^2^+10.7209P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3504
_refine_ls_wR_factor_ref         0.3949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4289
_reflns_number_total             9244
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1ra09043g2.cif
_cod_data_source_block           36D1
_cod_depositor_comments
;
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/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        2754.9(6)
_cod_database_code               7244192
_shelx_shelxl_version_number     2017/1
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_shelx_estimated_absorpt_t_max   0.975
_shelx_res_checksum              20036
_shelx_fab_checksum              84828