Light-driven nanofiber and nanoring morphological transformations in organogels based on an azobenzene-bridged biscalix[4]arene
Su, Pei-Mei; Chang, Kai-Chi; Yang, Cheng-Jhang; Liu, Yi-Chieh; Chung, Wen-Sheng; Chemical Communications  (2017) –; doi:10.1039/C7CC07172H

data_7120882
_publ_section_title
;
 Light-driven nanofiber and nanoring morphological transformations in
 organogels based on an azobenzene-bridged biscalix[4]arene
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C7CC07172H
_journal_year                    2017
_chemical_formula_sum            'C112 H128 Cl12 N4 O10'
_chemical_formula_weight         2115.58
_chemical_melting_point          199.0(10)
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2017-09-07 deposited with the CCDC.
2017-11-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 109.636(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   36.231(3)
_cell_length_b                   14.2891(9)
_cell_length_c                   26.170(3)
_cell_measurement_reflns_used    2434
_cell_measurement_temperature    200(2)
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_cell_measurement_theta_min      3.4770
_cell_volume                     12761(2)
_computing_cell_refinement
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
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_computing_data_collection
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_data_reduction
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
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_diffrn_measured_fraction_theta_max 0.997
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_diffrn_measurement_method       CCD
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1369
_diffrn_reflns_Laue_measured_fraction_full 0.997
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_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            18821
_diffrn_reflns_point_group_measured_fraction_full 0.997
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_diffrn_reflns_theta_full        24.999
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_exptl_absorpt_coefficient_mu    0.311
_exptl_absorpt_correction_T_max  1.00000
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_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Empirical absorption correction using spherical harmonics, 
 implemented in SCALE3 ABSPACK scaling algorithm. 
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_description       column
_exptl_crystal_F_000             4448
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: chloroform'
_exptl_crystal_size_max          0.25
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_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.096
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         18821
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_refine_ls_restrained_S_all      1.821
_refine_ls_R_factor_all          0.2632
_refine_ls_R_factor_gt           0.1561
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3765
_refine_ls_wR_factor_ref         0.3969
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7060
_reflns_number_total             18821
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7cc07172h2.cif
_cod_data_source_block           ic16676
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '198-200' was changed to '199.0(10)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7120882
_shelx_shelxl_version_number     2017/1
_shelx_res_checksum              58429