1,8-Pyrenylene-ethynylene macrocycles.
Venkataramana, Gandikota; Dongare, Prateek; Dawe, Louise N.; Thompson, David W.; Zhao, Yuming; Bodwell, Graham J.; Organic letters 13 (2011) 2240–2243; doi:10.1021/ol200485x

data_1502106
_publ_section_title
;
 1,8-Pyrenylene-ethynylene macrocycles.
;
_journal_issue                   9
_journal_name_full               'Organic letters'
_journal_page_first              2240
_journal_page_last               2243
_journal_paper_doi               10.1021/ol200485x
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C84 H72 O6, 1.5(C6 H6)'
_chemical_formula_sum            'C93 H81 O6'
_chemical_formula_weight         1294.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_creation_method           SHELXL-97
_cell_angle_alpha                89.981(16)
_cell_angle_beta                 70.807(10)
_cell_angle_gamma                81.113(15)
_cell_formula_units_Z            8
_cell_length_a                   23.457(3)
_cell_length_b                   23.757(5)
_cell_length_c                   26.589(5)
_cell_measurement_reflns_used    38816
_cell_measurement_temperature    128(2)
_cell_measurement_theta_max      31.0547
_cell_measurement_theta_min      2.4671
_cell_volume                     13805(4)
_computing_cell_refinement       'CrystalClear1.4.0(Rigaku/MSC Inc., 2005)'
_computing_data_collection       'FS-PROCESS-AUTO(Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL-97 (Acta Cryst.2008, A64, 112-122)'
_computing_structure_solution    'SHELXL-D (Acta Cryst.2002,D58, 1772-1779)'
_diffrn_ambient_temperature      128(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  'graphite - Rigaku SHINE'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.1235
_diffrn_reflns_av_sigmaI/netI    0.1705
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            99448
_diffrn_reflns_theta_full        24.50
_diffrn_reflns_theta_max         24.50
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_T_max  0.9618
_exptl_absorpt_correction_T_min  0.9589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   FS-PROCESS-AUTO
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chunk
_exptl_crystal_F_000             5496
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.52
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.728
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.380
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     3613
_refine_ls_number_reflns         44965
_refine_ls_number_restraints     93
_refine_ls_restrained_S_all      1.392
_refine_ls_R_factor_all          0.2260
_refine_ls_R_factor_gt           0.1321
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3022
_refine_ls_wR_factor_ref         0.3531
_reflns_number_gt                19055
_reflns_number_total             44965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ol200485x_si_001.cif
_cod_data_source_block           gvr-2-95
_cod_original_cell_volume        13806(4)
_cod_database_code               1502106