FDHALO17: Photoresponsive ionic liquid crystals assembled via halogen bond: en route towards light‐controllable ion transporters
Saccone, Marco; Fernandez Palacio, Francisco; Cavallo, Gabriella; Dichiarante, Valentina; Virkki, Matti; Terraneo, Giancarlo; Priimagi, Arri; Metrangolo, Pierangelo; Faraday Discuss.  (2017) –; doi:10.1039/C7FD00120G

data_1545741
_publ_section_title
;
 FDHALO17: Photoresponsive ionic liquid crystals assembled via halogen
 bond: en route towards light&#x2010;controllable ion transporters
;
_journal_name_full               'Faraday Discuss.'
_journal_paper_doi               10.1039/C7FD00120G
_journal_year                    2017
_chemical_formula_moiety
'2(C24 H29 F4 I N2 O),  (C16 H31 N2 1+),  (I 1-)'
_chemical_formula_sum            'C64 H89 F8 I3 N6 O2'
_chemical_formula_weight         1507.11
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_audit_update_record
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2017-03-30 deposited with the CCDC.
2017-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                87.618(12)
_cell_angle_beta                 76.317(10)
_cell_angle_gamma                76.576(10)
_cell_formula_units_Z            4
_cell_length_a                   14.9747(15)
_cell_length_b                   18.898(2)
_cell_length_c                   25.034(3)
_cell_measurement_reflns_used    9599
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      31.23
_cell_measurement_theta_min      2.38
_cell_volume                     6694.6(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, L.J. (1997) Jour. Appl. Cryst. 30, 565)
Mercury (Macrae, C. F., Edgington, P. R., McCabe, P., Pidcock, E., 
Shields, G. P., Taylor, R., Towler, M. & van de Streek, J. (2006). 
J. Appl. Cryst. 39, 453-457
;
_computing_publication_material  SHELXL
_computing_structure_refinement
;
SHELXL (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_computing_structure_solution
;
SHELXS (Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122)
;
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.957
_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  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0511
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            208179
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.57
_diffrn_reflns_theta_min         1.60
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  0.6952
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3048
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.564
_refine_diff_density_min         -0.882
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1503
_refine_ls_number_reflns         42910
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0836
_refine_ls_R_factor_gt           0.0374
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0304P)^2^+9.6841P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0729
_refine_ls_wR_factor_ref         0.0903
_reflns_number_gt                27374
_reflns_number_total             42910
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7fd00120g2.cif
_cod_data_source_block           ico288
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               1545741