Scalable synthesis of [8]cycloparaphenyleneacetylene carbon nanohoop using alkyne metathesis.
Zhou, Xin; Kwon, Hyejin; Thompson, Richard R.; Herman, Robert J.; Fronczek, Frank R.; Bruns, Carson J.; Lee, Semin; Chemical communications (Cambridge, England) 57 (2021) 10887–10890; doi:10.1039/d1cc04776k

data_7129058
_publ_section_title
;
 Scalable synthesis of [8]cycloparaphenyleneacetylene carbon nanohoop
 using alkyne metathesis.
;
_journal_issue                   83
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10887
_journal_page_last               10890
_journal_paper_doi               10.1039/d1cc04776k
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C72 H48'
_chemical_formula_sum            'C72 H48'
_chemical_formula_weight         913.10
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_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2021-08-05 deposited with the CCDC.	2021-09-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   12.6785(3)
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_cell_measurement_temperature    90.0(5)
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_cell_measurement_theta_min      2.38
_cell_volume                     7003.0(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90.0(5)
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_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Kappa APEX-II DUO'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'QUAZAR multilayer optics'
_diffrn_radiation_source         'I\mS microfocus'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Krause <i>et al.</i>, 2015)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.085
_exptl_crystal_description       prism
_exptl_crystal_F_000             2420
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/pentane'
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_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
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_refine_ls_number_restraints     2
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_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0561
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0787P)^2^+2.1715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1496
_refine_ls_wR_factor_ref         0.1597
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4987
_reflns_number_total             6525
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04776k3.cif
_cod_data_source_block           Me8CPPA
_cod_depositor_comments          'Adding full bibliography for 7129058.cif.'
_cod_database_code               7129058
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.913
_shelx_estimated_absorpt_t_max   0.947
_shelx_res_checksum              78924
_shelx_fab_checksum              31467