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_4129085
_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'
_chemical_formula_sum            'C132 H124 N8 Ni2'
_chemical_formula_weight         1939.77
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                115.78(8)
_cell_angle_beta                 93.59(8)
_cell_angle_gamma                114.36(8)
_cell_formula_units_Z            1
_cell_length_a                   15.450(5)
_cell_length_b                   17.790(5)
_cell_length_c                   18.180(5)
_cell_measurement_reflns_used    2009
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      60
_cell_measurement_theta_min      1
_cell_volume                     3917(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 0.876
_diffrn_measured_fraction_theta_max 0.705
_diffrn_measurement_device_type  'PILATUS dectris'
_diffrn_measurement_method       'data collection fi/scan'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.70173
_diffrn_reflns_av_R_equivalents  0.1035
_diffrn_reflns_av_unetI/netI     0.1033
_diffrn_reflns_Laue_measured_fraction_full 0.876
_diffrn_reflns_Laue_measured_fraction_max 0.705
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            50250
_diffrn_reflns_point_group_measured_fraction_full 0.876
_diffrn_reflns_point_group_measured_fraction_max 0.705
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.838
_diffrn_reflns_theta_min         1.302
_diffrn_source                   synchrotron
_exptl_absorpt_coefficient_mu    0.278
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.822
_exptl_crystal_description       prism
_exptl_crystal_F_000             1196
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.676
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       0.017(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/1 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.243
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     641
_refine_ls_number_reflns         14451
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.244
_refine_ls_R_factor_all          0.2121
_refine_ls_R_factor_gt           0.1289
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3729
_refine_ls_wR_factor_ref         0.4427
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5408
_reflns_number_total             14451
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja9b08584_si_003.cif
_cod_data_source_block           2CPT_rev
_cod_depositor_comments
'Adding full bibliography for 4129084--4129086.cif.'
_cod_original_cell_volume        3916.3(10)
_cod_database_code               4129085
_shelx_shelxl_version_number     2018/1
_shelx_res_checksum              84926
_shelx_hkl_checksum              69066
_shelx_fab_checksum              38135