A general synthesis of macrocyclic pi-electron-acceptor systems.
Colquhoun, Howard M.; Greenland, Barnaby W.; Zhu, Zhixue; Shaw, John S.; Cardin, Christine J.; Burattini, Stefano; Elliott, Joanne M.; Basu, Subhadeep; Gasa, Travis B.; Stoddart, J. Fraser; Organic letters 11 (2009) 5238–5241; doi:10.1021/ol9021782

data_1504263
_publ_section_title
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 A general synthesis of macrocyclic pi-electron-acceptor systems.
;
_journal_issue                   22
_journal_name_full               'Organic letters'
_journal_page_first              5238
_journal_page_last               5241
_journal_paper_doi               10.1021/ol9021782
_journal_volume                  11
_journal_year                    2009
_chemical_formula_sum            'C54 H32 N6 Ni O6 S6'
_chemical_formula_weight         1111.93
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2009-08-09T14:18:54-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                109.715(4)
_cell_angle_beta                 96.989(4)
_cell_angle_gamma                94.173(4)
_cell_formula_units_Z            2
_cell_length_a                   12.9225(6)
_cell_length_b                   15.4857(7)
_cell_length_c                   17.3378(8)
_cell_measurement_temperature    150(2)
_cell_volume                     3217.8(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.952
_diffrn_measured_fraction_theta_max 0.952
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_av_unetI/netI     0.2314
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            20076
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.19
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             1140
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_platon_squeeze_details
;
;
_refine_diff_density_max         0.604
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.76
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         12538
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.76
_refine_ls_R_factor_all          0.1272
_refine_ls_R_factor_gt           0.0572
_refine_ls_shift/su_max          0.329
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0502P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1172
_refine_ls_wR_factor_ref         0.1286
_reflns_number_gt                5183
_reflns_number_total             12538
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ol9021782_si_001.cif
_cod_data_source_block           boxni
_cod_original_cell_volume        3217.7(3)
_cod_database_code               1504263