Interlocking increases the persistence of N-heterocyclic carbenes in solution.
Hsueh, Fang-Che; Tsai, Chi-You; Lai, Chien-Chen; Liu, Yi-Hung; Peng, Shie-Ming; Chiu, Sheng-Hsien; Chemical communications (Cambridge, England) 56 (2020) 4773–4776; doi:10.1039/d0cc01183e

data_7126323
_publ_section_title
;
 Interlocking increases the persistence of N-heterocyclic carbenes in
 solution.
;
_journal_issue                   35
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4773
_journal_page_last               4776
_journal_paper_doi               10.1039/d0cc01183e
_journal_volume                  56
_journal_year                    2020
_chemical_formula_sum            'C61 H82 N4 O3'
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_audit_update_record
;
2019-10-16 deposited with the CCDC.	2020-03-18 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_diffrn_ambient_temperature      200(2)
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_diffrn_reflns_av_unetI/netI     0.0459
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_diffrn_source                   'fine-focus sealed X-ray tube'
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_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_description       plate
_exptl_crystal_F_000             4000
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
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_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.043
_refine_ls_abs_structure_details
; 
 Flack x determined using 9263 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.4(4)
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         41184
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_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.0968
_refine_ls_R_factor_gt           0.0656
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0881P)^2^+4.5065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1604
_refine_ls_wR_factor_ref         0.1866
_reflns_Friedel_coverage         0.615
_reflns_Friedel_fraction_full    0.723
_reflns_Friedel_fraction_max     0.632
_reflns_number_gt                29690
_reflns_number_total             41184
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           ic19436
_cod_depositor_comments
'Adding full bibliography for 7126320--7126323.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7126323
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              60854