A short designed semi-aromatic organic nanotube - synthesis, chiroptical characterization, and host properties.
Wixe, Torbjörn; Christensen, Niels Johan; Lidin, Sven; Fristrup, Peter; Wärnmark, Kenneth; Organic & biomolecular chemistry 12 (2014) 8930–8941; doi:10.1039/c4ob01683a

data_7154122
_publ_section_title
;
 A short designed semi-aromatic organic nanotube - synthesis, chiroptical
 characterization, and host properties.
;
_journal_issue                   44
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              8930
_journal_page_last               8941
_journal_paper_doi               10.1039/c4ob01683a
_journal_volume                  12
_journal_year                    2014
_chemical_formula_sum            'C50 H43 N8 O4'
_chemical_formula_weight         819.9
_chemical_name_systematic        bicyclo[3.3.1]nonane-2,6-dione
_space_group_IT_number           76
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      76
_symmetry_space_group_name_Hall  'P 4w'
_symmetry_space_group_name_H-M   'P 41'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4574(5)
_cell_length_b                   13.4574(5)
_cell_length_c                   23.307(2)
_cell_measurement_temperature    293
_cell_volume                     4220.9(4)
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.91
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.2833
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            9473
_diffrn_reflns_theta_full        27.77
_diffrn_reflns_theta_max         28.86
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    0.084
_exptl_crystal_colour            Transparent
_exptl_crystal_density_diffrn    1.2899
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             1724
_refine_diff_density_max         1.54
_refine_diff_density_min         -0.61
_refine_ls_abs_structure_details
'  4315 of Friedel pairs used in the refinement'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.71
_refine_ls_goodness_of_fit_ref   1.16
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    173
_refine_ls_number_parameters     249
_refine_ls_number_reflns         9473
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.3349
_refine_ls_R_factor_gt           0.0834
_refine_ls_shift/su_max          0.0475
_refine_ls_shift/su_mean         0.0066
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.2336
_reflns_number_gt                1792
_reflns_number_total             9473
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c4ob01683a2.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7154122.cif.
;
_cod_original_sg_symbol_Hall     'P 41'
_cod_database_code               7154122