Highly Strained, Radially π-Conjugated Porphyrinylene Nanohoops.
Xu, Youzhi; Gsänger, Sebastian; Minameyer, Martin B.; Imaz, Inhar; Maspoch, Daniel; Shyshov, Oleksandr; Schwer, Fabian; Ribas, Xavi; Drewello, Thomas; Meyer, Bernd; von Delius, Max; Journal of the American Chemical Society 141 (2019) 18500–18507; doi:10.1021/jacs.9b08584

data_4129086
_publ_section_title
;
 Highly Strained, Radially \p-Conjugated Porphyrinylene Nanohoops.
;
_journal_issue                   46
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18500
_journal_page_last               18507
_journal_paper_doi               10.1021/jacs.9b08584
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C132 H124 N8 Ni2, C60'
_chemical_formula_sum            'C192 H124 N8 Ni2'
_chemical_formula_weight         2660.38
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90.14(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.830(5)
_cell_length_b                   34.130(5)
_cell_length_c                   30.670(5)
_cell_measurement_reflns_used    2761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      1
_cell_volume                     16570(6)
_computing_cell_refinement       'xds (kabsch, 2010)'
_computing_data_collection       Mxcube
_computing_data_reduction        'xds (kabsch, 2010)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXL-2018/1 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Piliatus DECTRIS 6M'
_diffrn_measurement_method       ' data collection fi/scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.72656
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            106778
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        20.814
_diffrn_reflns_theta_max         20.814
_diffrn_reflns_theta_min         2.080
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.400
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_description       prism
_exptl_crystal_F_000             6144
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.011
_refine_diff_density_min         -2.117
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.346
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1759
_refine_ls_number_reflns         16657
_refine_ls_number_restraints     174
_refine_ls_restrained_S_all      2.351
_refine_ls_R_factor_all          0.1915
_refine_ls_R_factor_gt           0.1632
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4829
_refine_ls_wR_factor_ref         0.5189
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12047
_reflns_number_total             16657
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b08584_si_004.cif
_cod_data_source_block           2CPT_C60_rev
_cod_depositor_comments
'Adding full bibliography for 4129084--4129086.cif.'
_cod_original_cell_volume        16570.3(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4129086
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              77109
_shelx_hkl_checksum              68930
_shelx_fab_checksum              38037