Elements of fractal geometry in the <sup>1</sup>H NMR spectrum of a copolymer intercalation-complex: identification of the underlying Cantor set.
Shaw, John S.; Vaiyapuri, Rajendran; Parker, Matthew P.; Murray, Claire A.; Lim, Kate J. C.; Pan, Cong; Knappert, Marcus; Cardin, Christine J.; Greenland, Barnaby W.; Grau-Crespo, Ricardo; Colquhoun, Howard M.; Chemical science 9 (2018) 4052–4061; doi:10.1039/c8sc00830b

data_1549140
_publ_section_title
;
 Elements of fractal geometry in the <sup>1</sup>H NMR spectrum of a
 copolymer intercalation-complex: identification of the underlying Cantor
 set.
;
_journal_issue                   17
_journal_name_full               'Chemical science'
_journal_page_first              4052
_journal_page_last               4061
_journal_paper_doi               10.1039/c8sc00830b
_journal_volume                  9
_journal_year                    2018
_chemical_formula_moiety         'C65 H42 F6 N4 O11'
_chemical_formula_sum            'C65 H42 F6 N4 O11'
_chemical_formula_weight         1169.06
_chemical_name_systematic
' 7,7'-((ethane-1,2-diylbis(oxy))bis(ethane-2,1-diyl))bis(2-phenylbenzo[lmn][3,8]phenanthroline-1,3,6,8(2H,7H)-tetraone) and pyrene'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2016-09-07 deposited with the CCDC.
2018-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                108.065(3)
_cell_angle_beta                 102.085(3)
_cell_angle_gamma                91.766(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6269(3)
_cell_length_b                   14.9210(5)
_cell_length_c                   17.4851(7)
_cell_measurement_reflns_used    8183
_cell_measurement_temperature    150
_cell_measurement_theta_max      63
_cell_measurement_theta_min      3
_cell_volume                     2563.72(16)
_computing_cell_refinement       'CrysAlisPro, (Agilent, 2011)'
_computing_data_collection       'Gemini, (Oxford Diffraction, 2006)'
_computing_data_reduction        'CrysAlisPro, (Agilent, 2011)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_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      150
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction Gemini'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            21148
_diffrn_reflns_theta_full        63.150
_diffrn_reflns_theta_max         63.150
_diffrn_reflns_theta_min         3.132
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.006
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro, (Agilent, 2011)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombohedron
_exptl_crystal_F_000             1204
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Vapour diffusion of chloroform/hexafluoropropan-2-ol in methanol'
_exptl_crystal_size_max          0.195
_exptl_crystal_size_mid          0.161
_exptl_crystal_size_min          0.105
_refine_diff_density_max         0.50
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9721
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     920
_refine_ls_number_reflns         8183
_refine_ls_number_restraints     747
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.0243700
_refine_ls_shift/su_mean         0.0010661
_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: 
 771. 0.119E+04 579. 144. 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0999
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.0999
_reflns_limit_h_max              11
_reflns_limit_h_min              -12
_reflns_limit_k_max              16
_reflns_limit_k_min              -17
_reflns_limit_l_max              20
_reflns_limit_l_min              0
_reflns_number_gt                6639
_reflns_number_total             8183
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   3.03
_oxford_diffrn_Wilson_scale      0.12
_oxford_refine_ls_r_factor_ref   0.0616
_oxford_refine_ls_scale          3.288(19)
_oxford_reflns_number_all        8183
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            c8sc00830b2.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_sites_solution_primary' value 'Other' changed to 'other'
according to
/home/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 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 1549140.cif.
;
_cod_original_cell_volume        2563.73(11)
_cod_original_sg_symbol_Hall     '-P 1 '
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1549140