Unsubstituted Bambusurils: Post-Macrocyclization Modification of Versatile Intermediates.
Havel, Václav; Sadilová, Tereza; Šindelář, Vladimír; ACS omega 3 (2018) 4657–4663; doi:10.1021/acsomega.8b00497

data_4516007
_publ_section_title
;
 Unsubstituted Bambusurils: Post-Macrocyclization Modification of
 Versatile Intermediates.
;
_journal_issue                   4
_journal_name_full               'ACS omega'
_journal_page_first              4657
_journal_page_last               4663
_journal_paper_doi               10.1021/acsomega.8b00497
_journal_volume                  3
_journal_year                    2018
_chemical_formula_sum            'C32 H32 N10 O10'
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;
Rigaku CrystalClear-SM Expert 2.1 b32 (Rigaku, 2014)
MSCServDetCCD = {5.7.3.4}
;
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_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
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_diffrn_reflns_theta_min         1.995
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_exptl_absorpt_coefficient_mu    0.110
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.29a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
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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^)+(0.0497P)^2^+1.1414P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                4816
_reflns_number_total             6071
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ao8b00497_si_002.cif
_cod_data_source_block           vh835
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4516007
_shelx_shelxl_version_number     2017/1
_shelx_estimated_absorpt_t_min   0.973
_shelx_estimated_absorpt_t_max   0.978
_shelx_res_checksum              40305
_shelx_hkl_checksum              99082