Anion-templated hexagonal nanotubes
White, Nicholas G.; MacLachlan, Mark J.; Chem. Sci. 6 (2015) 6245–; doi:10.1039/C5SC02577J

data_1529477
_publ_section_title
;
 Anion-templated hexagonal nanotubes
;
_journal_issue                   11
_journal_name_full               'Chem. Sci.'
_journal_page_first              6245
_journal_paper_doi               10.1039/C5SC02577J
_journal_volume                  6
_journal_year                    2015
_chemical_absolute_configuration ad
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C22 H18 O4, 2(C16 H36 N), 2(Br)'
_chemical_formula_sum            'C54 H90 Br2 N2 O4'
_chemical_formula_weight         991.12
_chemical_name_systematic        '[1.(TBA.Br)2]n'
_space_group_IT_number           158
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 3 -2"c'
_symmetry_space_group_name_H-M   'P 3 c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2015-05-11 deposited with the CCDC.
2015-08-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   40.346(14)
_cell_length_b                   40.346(14)
_cell_length_c                   17.984(6)
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    90
_cell_measurement_theta_max      26.25
_cell_measurement_theta_min      2.39
_cell_volume                     25352(15)
_computing_cell_refinement       'Apex2, (Bruker, 2007)'
_computing_data_collection       'Apex2, (Bruker, 2007)'
_computing_data_reduction        'Apex2, (Bruker, 2007)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      90
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       Serial
_diffrn_measurement_device_type  'Bruker Apex Duo'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            171050
_diffrn_reflns_theta_full        26.331
_diffrn_reflns_theta_max         26.331
_diffrn_reflns_theta_min         1.517
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.480
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2, (Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.168
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             9540
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_platon_squeeze_details
;
;
_refine_diff_density_max         6.63
_refine_diff_density_min         -4.15
_refine_ls_abs_structure_details 'Flack (1983), 16955 Friedel-pairs'
_refine_ls_abs_structure_Flack   0.117(15)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9874
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     746
_refine_ls_number_reflns         30931
_refine_ls_number_restraints     709
_refine_ls_R_factor_all          0.1872
_refine_ls_R_factor_gt           0.1799
_refine_ls_shift/su_max          0.0006334
_refine_ls_shift/su_mean         0.0000218
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982) 
 [weight] = 1.0/[A~0~*T~0~(x)+A~1~*T~1~(x) ... +A~n-1~]*T~n-1~(x)] 
 where A~i~ are the Chebychev coefficients listed below and x= Fcalc/Fmax 
 Method = Robust Weighting (Prince, 1982) 
 W = [weight] * [1-(deltaF/6*sigmaF)^2^]^2^ 
 A~i~ are: 
 47.8 75.4 36.2 8.46 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3454
_refine_ls_wR_factor_gt          0.3418
_refine_ls_wR_factor_ref         0.3446
_reflns_limit_h_max              0
_reflns_limit_h_min              -43
_reflns_limit_k_max              50
_reflns_limit_k_min              0
_reflns_limit_l_max              22
_reflns_limit_l_min              -22
_reflns_number_gt                29002
_reflns_number_total             34142
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.21
_oxford_diffrn_Wilson_scale      7841.48
_oxford_refine_ls_r_factor_ref   0.1864
_oxford_refine_ls_scale          0.0090852(4)
_oxford_reflns_number_all        31114
_oxford_reflns_threshold_expression_ref I>-3.0\s(I)
_cod_data_source_file            c5sc02577j2.cif
_cod_data_source_block           TBA_partialsqueeze
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
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 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 1529476--1529479.cif.
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_cod_original_sg_symbol_H-M      'P 3 c 1 '
_cod_database_code               1529477