Structural factors of amphiphilic calix[6]biscrowns affecting their vesicle–nanotube transitions in self-assembly
Liang, Qing; Chen, Guosong; Guan, Bing; Jiang, Ming; Journal of Materials Chemistry 21 (2011) 13262–; doi:10.1039/c1jm10895f

data_7206455
_publ_section_title
;
 Structural factors of amphiphilic calix[6]biscrowns affecting their
 vesicle--nanotube transitions in self-assembly
;
_journal_issue                   35
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              13262
_journal_paper_doi               10.1039/c1jm10895f
_journal_volume                  21
_journal_year                    2011
_chemical_formula_sum            'C86 H118 N2 O12'
_chemical_formula_weight         1371.82
_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-97
_cell_angle_alpha                93.1610(10)
_cell_angle_beta                 98.2840(10)
_cell_angle_gamma                117.9160(10)
_cell_formula_units_Z            2
_cell_length_a                   13.0708(13)
_cell_length_b                   13.4331(13)
_cell_length_c                   26.062(3)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      54.821
_cell_measurement_theta_min      4.322
_cell_volume                     3961.8(7)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_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'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0193
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            25451
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.59
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6396
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       empirical(Hexahedral
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.359
_exptl_crystal_size_mid          0.312
_exptl_crystal_size_min          0.167
_refine_diff_density_max         0.698
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_parameters     1020
_refine_ls_number_reflns         14423
_refine_ls_number_restraints     130
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0752
_refine_ls_R_factor_gt           0.0595
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1277P)^2^+2.2423P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1791
_refine_ls_wR_factor_ref         0.2039
_reflns_number_gt                11638
_reflns_number_total             14423
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1jm10895f.txt
_cod_data_source_block           dm1076
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7206455