POSSaxanes: active-template synthesis of organic-inorganic rotaxanes incorporating cubic silsesquioxane stoppers.
Grzelczak, Rafał A; Władyczyn, Anna; Białońska, Agata; John, Łukasz; Szyszko, Bartosz; Chemical communications (Cambridge, England) 59 (2023) 7579–7582; doi:10.1039/d3cc01706k

data_7131737
_publ_section_title
;
 POSSaxanes: active-template synthesis of organic-inorganic rotaxanes
 incorporating cubic silsesquioxane stoppers.
;
_journal_issue                   49
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              7579
_journal_page_last               7582
_journal_paper_doi               10.1039/d3cc01706k
_journal_volume                  59
_journal_year                    2023
_chemical_formula_moiety
;
C73 H63 N3 O13 Si8, C32 H34 N2 O2, 3(C4 H8 O)
;
_chemical_formula_sum            'C117 H121 N5 O18 Si8'
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_space_group_name_Hall           '-P 1'
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_audit_update_record
;
2023-05-04 deposited with the CCDC.	2023-05-09 downloaded from the CCDC.
;
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_cell_measurement_temperature    100(2)
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_cell_volume                     5428.6(18)
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_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
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_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_type           'Cu K\a'
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_diffrn_reflns_av_unetI/netI     0.1226
_diffrn_reflns_Laue_measured_fraction_full 0.988
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.42a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_description       needle
_exptl_crystal_F_000             2228
_exptl_crystal_size_max          0.336
_exptl_crystal_size_mid          0.031
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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^)+(0.1434P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2322
_refine_ls_wR_factor_ref         0.3005
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8270
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3cc01706k2.cif
_cod_data_source_block           10aA(2249743)
_cod_depositor_comments
'Adding full bibliography for 7131737--7131738.cif.'
_cod_database_code               7131737
_shelx_shelxl_version_number     2018/3
_oxdiff_exptl_absorpt_empirical_full_min 0.651
_oxdiff_exptl_absorpt_empirical_full_max 1.457
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelx_res_checksum              26637
_shelx_hkl_checksum              39803