Snapshot of cyclooctyne ring-opening to a tethered alkylidene cyclic polymer catalyst.
Hurst, Javier M.; Yadav, Rinku; Boeck, Parker T.; Ghiviriga, Ion; Brantley, ChristiAnna L; Dobrzycki, Łukasz; Veige, Adam S.; Chemical science 15 (2024) 15873–15879; doi:10.1039/d4sc04411h

data_1572430
_publ_section_title
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 Snapshot of cyclooctyne ring-opening to a tethered alkylidene cyclic
 polymer catalyst.
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_journal_issue                   38
_journal_name_full               'Chemical science'
_journal_page_first              15873
_journal_page_last               15879
_journal_paper_doi               10.1039/d4sc04411h
_journal_volume                  15
_journal_year                    2024
_chemical_formula_sum            'C47 H60 O2 W'
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_space_group_name_Hall           '-P 1'
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_audit_update_record
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2024-06-05 deposited with the CCDC.	2024-08-28 downloaded from the CCDC.
;
_cell_angle_alpha                82.65(9)
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_cell_angle_gamma                72.38(8)
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_computing_cell_refinement       'Bruker APEX3 (Bruker, 2019)'
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_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'D8 Venture with PHOTON III'
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_diffrn_radiation_type           MoK\a
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_diffrn_reflns_theta_max         28.330
_diffrn_reflns_theta_min         2.097
_diffrn_source                   'micro source 3.0'
_exptl_absorpt_coefficient_mu    2.951
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Sheldrick, G. M., sadabs (2015). Acta Cryst. C71, 3-8.'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.409
_exptl_crystal_description       plate
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0215P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0536
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8603
_reflns_number_total             9787
_reflns_threshold_expression     'I > 2\s(I)'
_publcif_datablock.id            {1d92b213-fce9-47b7-9851-ff23a20f6835}
_cod_data_source_file            d4sc04411h1.cif
_cod_data_source_block           hkl_a
_cod_depositor_comments
'Adding full bibliography for 1572430--1572432.cif.'
_cod_database_code               1572430
_shelx_shelxl_version_number     2014/7
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_publcif_funding_html
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