Dithienylethene-based rotaxanes: synthesis, characterization and properties.
Hu, Fang; Huang, Juanyun; Cao, Meijiao; Chen, Zhao; Yang, Ying-Wei; Liu, Sheng Hua; Yin, Jun; Organic & biomolecular chemistry 12 (2014) 7712–7720; doi:10.1039/c4ob01213e

data_7153953
_publ_section_title
;
 Dithienylethene-based rotaxanes: synthesis, characterization and
 properties.
;
_journal_issue                   39
_journal_name_full               'Organic &amp; biomolecular chemistry'
_journal_page_first              7712
_journal_page_last               7720
_journal_paper_doi               10.1039/c4ob01213e
_journal_volume                  12
_journal_year                    2014
_chemical_formula_sum            'C89 H107 F12 N8 O14 P2 S2'
_chemical_formula_weight         1866.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.985(3)
_cell_angle_beta                 91.397(2)
_cell_angle_gamma                91.223(3)
_cell_formula_units_Z            2
_cell_length_a                   15.769(3)
_cell_length_b                   18.047(3)
_cell_length_c                   18.752(3)
_cell_measurement_reflns_used    6054
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.39
_cell_measurement_theta_min      2.27
_cell_volume                     5196.5(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
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_diffrn_reflns_limit_k_min       -21
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_diffrn_reflns_number            19176
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.11
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.162
_exptl_absorpt_correction_T_max  0.9840
_exptl_absorpt_correction_T_min  0.9808
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.10
_exptl_crystal_density_meas      0.99
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1958
_exptl_crystal_size_max          0.12
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.667
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_refine_ls_extinction_method     none
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_refine_ls_number_parameters     1147
_refine_ls_number_reflns         19176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1290
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1337P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1945
_refine_ls_wR_factor_ref         0.2242
_reflns_number_gt                9625
_reflns_number_total             19176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ob01213e2.cif
_cod_data_source_block           mo_130616a_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7153953.cif.
;
_cod_original_cell_volume        5196.5(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7153953