Microfabrication of high-performance aromatic polymers as nanotubes or fibrils by in situ ring-opening polymerisation of macrocyclic precursors
Howard M. Colquhoun; Mikhail G. Zolotukhin; Lionel G. Sestiaa; Fabio Aricó; Zhixue Zhu; Philip Hodge; Abderrazak Ben-Haida; David J. Williams; J. Mater. Chem. 13 (2003) 1504–1506; doi:10.1039/b303948j

data_7204657
_publ_section_title
;
 Microfabrication of high-performance aromatic polymers as nanotubes or
 fibrils by in situ ring-opening polymerisation of macrocyclic
 precursors
;
_journal_issue                   7
_journal_name_full               'J. Mater. Chem.'
_journal_page_first              1504
_journal_page_last               1506
_journal_paper_doi               10.1039/b303948j
_journal_volume                  13
_journal_year                    2003
_chemical_formula_moiety         'C80 H48 O12 . 2(CH2Cl2)'
_chemical_formula_sum            'C82 H52 Cl4 O12'
_chemical_formula_weight         1371.04
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                77.935(7)
_cell_angle_beta                 88.098(9)
_cell_angle_gamma                71.147(8)
_cell_formula_units_Z            1
_cell_length_a                   9.6992(9)
_cell_length_b                   12.5318(14)
_cell_length_c                   14.6417(15)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.96
_cell_measurement_theta_min      10.80
_cell_volume                     1645.9(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0205
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            5058
_diffrn_reflns_theta_max         61.98
_diffrn_reflns_theta_min         3.09
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.188
_exptl_absorpt_correction_T_max  0.9114
_exptl_absorpt_correction_T_min  0.4378
_exptl_absorpt_correction_type   'empirical (lamina 0 0 1)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.383
_exptl_crystal_description       plates
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.232
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       0.0013(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.063
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     447
_refine_ls_number_reflns         4477
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.056
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_obs          0.0509
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+0.6570P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1492
_refine_ls_wR_factor_obs         0.1347
_reflns_number_observed          3852
_reflns_number_total             4731
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b303948j.txt
_cod_data_source_block           macrocycle_3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+0.6570P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0823P)^2^+0.6570P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7204657