Synthesis of Cycloparaphenyleneacetylene via Alkyne Metathesis: C70 Complexation and Copper-Free Triple Click Reaction.
Lee, Semin; Chénard, Etienne; Gray, Danielle L.; Moore, Jeffrey S.; Journal of the American Chemical Society 138 (2016) 13814–; doi:10.1021/jacs.6b08752

data_4125283
_publ_section_title
;
 Synthesis of Cycloparaphenyleneacetylene via Alkyne Metathesis: C70
 Complexation and Copper-Free Triple Click Reaction.
;
_journal_issue                   42
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13814
_journal_paper_doi               10.1021/jacs.6b08752
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C162 H76'
_chemical_formula_weight         2022.22
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   43.9606(10)
_cell_length_b                   24.3886(7)
_cell_length_c                   9.8380(2)
_cell_measurement_temperature    293(2)
_cell_volume                     10547.7(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_unetI/netI     0.0296
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            72637
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        20.815
_diffrn_reflns_theta_max         20.815
_diffrn_reflns_theta_min         2.032
_exptl_absorpt_coefficient_mu    0.072
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_F_000             4192
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.065
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.261
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     814
_refine_ls_number_reflns         5682
_refine_ls_number_restraints     632
_refine_ls_restrained_S_all      1.274
_refine_ls_R_factor_all          0.0964
_refine_ls_R_factor_gt           0.0766
_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^)+(0.1000P)^2^+10.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2054
_refine_ls_wR_factor_ref         0.2170
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4460
_reflns_number_total             5682
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja6b08752_si_002.cif
_cod_data_source_block           mo_dd51a1_sq
_cod_depositor_comments          'Adding full bibliography for 4125283.cif.'
_cod_database_code               4125283
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              76777
_shelx_hkl_checksum              52310
_shelx_fab_checksum              91458