1,1,n,n-tetramethyl[n](2,11)teropyrenophanes (n = 7-9): a series of armchair SWCNT segments
Bradley L. Merner; Kiran Sagar Unikela; Louise N. Dawe; David W. Thompson; Graham J. Bodwell; Chem.Commun. 49 (2013) 5930–; doi:10.1039/c3cc43268h

data_7109416
_publ_section_title
;
 1,1,n,n-tetramethyl[n](2,11)teropyrenophanes (n = 7-9): a series of
 armchair SWCNT segments
;
_journal_name_full               Chem.Commun.
_journal_page_first              5930
_journal_paper_doi               10.1039/c3cc43268h
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C49 H42, C2 H3 O'
_chemical_formula_sum            'C51 H47 O'
_chemical_formula_weight         675.93
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   33.746(5)
_cell_length_b                   16.816(4)
_cell_length_c                   14.195(3)
_cell_measurement_reflns_used    2597
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      19.41
_cell_measurement_theta_min      1.71
_cell_volume                     8055(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_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-97 (Acta Cryst.2008, A64, 112-122)'
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device_type  'Rigaku Saturn70 CCD'
_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  0.1048
_diffrn_reflns_av_sigmaI/netI    0.1300
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23054
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.064
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.610
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.115
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2888
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_platon_squeeze_details
;
The Platon SQUEEZE procedure was applied to recover 128 electrons per
unit cell in four voids (total volume 1114 ^A^3); that is 16 electrons
per formula unit. Diffuse electron density was present prior to the
application of SQUEEZE, however, this could not be sensibly assigned
to any solvent molecules, and so the formula has not been adjusted
to account for these electrons.
PLATON Reference : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13.
;
_refine_diff_density_max         0.185
_refine_diff_density_min         -0.231
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.958
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     495
_refine_ls_number_reflns         7227
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      0.957
_refine_ls_R_factor_all          0.1373
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1158P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1889
_refine_ls_wR_factor_ref         0.2169
_reflns_number_gt                3864
_reflns_number_total             7227
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc43268h.txt
_cod_data_source_block           UKS-06-100
_cod_database_code               7109416