Influence of halogen–halogen interactions in the self-assembly of pillar[5]arene-based supramolecular polymers
Vinodh, Mickey; Alshammari, Anwar A.; Al-Azemi, Talal F.; RSC Advances 14 (2024) 20553–20560; doi:10.1039/D4RA03769C

data_7248913
_publ_section_title
;
 Influence of halogen--halogen interactions in the self-assembly of
 pillar[5]arene-based supramolecular polymers
;
_journal_issue                   29
_journal_name_full               'RSC Advances'
_journal_page_first              20553
_journal_page_last               20560
_journal_paper_doi               10.1039/D4RA03769C
_journal_volume                  14
_journal_year                    2024
_chemical_formula_sum            'C53 H66 Cl4 O10'
_chemical_formula_weight         1004.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2024-03-23 deposited with the CCDC.	2024-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                90.681(2)
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_cell_length_c                   22.7710(8)
_cell_measurement_reflns_used    7075
_cell_measurement_temperature    296(2)
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_cell_volume                     2657.77(15)
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 8.3333
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_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_unetI/netI     0.0393
_diffrn_reflns_Laue_measured_fraction_full 0.977
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_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            24970
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_diffrn_reflns_theta_full        66.617
_diffrn_reflns_theta_max         66.617
_diffrn_reflns_theta_min         3.858
_exptl_absorpt_coefficient_mu    2.469
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       Block
_exptl_crystal_F_000             1064
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_exptl_crystal_size_mid          0.210
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_refine_diff_density_max         0.526
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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^)+(0.1070P)^2^+1.9540P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2062
_refine_ls_wR_factor_ref         0.2235
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6770
_reflns_number_total             9182
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra03769c2.cif
_cod_data_source_block           DPM5_BuCl2
_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 8170 2020-07-09 18:12:32Z antanas 
;
_cod_original_cell_volume        2657.76(15)
_cod_database_code               7248913
_shelx_shelxl_version_number     2017/1
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_shelx_estimated_absorpt_t_max   0.708
_shelx_res_checksum              27462
_shelx_hkl_checksum              55347