Supramolecular control of liquid crystals by doping with halogen-bonding dyes
Vapaavuori, Jaana; Siiskonen, Antti; Dichiarante, Valentina; Forni, Alessandra; Saccone, Marco; Pilati, Tullio; Pellerin, Christian; Shishido, Atsushi; Metrangolo, Pierangelo; Priimagi, Arri; RSC Adv. 7 (2017) 40237–; doi:10.1039/C7RA06397K

data_7228926
_publ_section_title
;
 Supramolecular control of liquid crystals by doping with halogen-bonding
 dyes
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_journal_issue                   64
_journal_name_full               'RSC Adv.'
_journal_page_first              40237
_journal_paper_doi               10.1039/C7RA06397K
_journal_volume                  7
_journal_year                    2017
_chemical_formula_moiety         'C14 H10 F4 I N3, C18 H19 N'
_chemical_formula_sum            'C32 H29 F4 I N4'
_chemical_formula_weight         672.49
_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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2017-02-28 deposited with the CCDC.
2017-08-11 downloaded from the CCDC.
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_cell_angle_alpha                77.627(10)
_cell_angle_beta                 89.947(12)
_cell_angle_gamma                79.950(10)
_cell_formula_units_Z            2
_cell_length_a                   9.1034(12)
_cell_length_b                   10.3247(15)
_cell_length_c                   15.994(2)
_cell_measurement_reflns_used    9954
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      23.43
_cell_measurement_theta_min      2.61
_cell_volume                     1444.8(3)
_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  ShelX-97
_computing_structure_refinement
;
SHELXL-97, (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 0.992
_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'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            42909
_diffrn_reflns_theta_full        28.28
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         2.05
_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.9011
_exptl_absorpt_correction_T_min  0.8313
_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    1.546
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       wedge
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.343
_refine_diff_density_min         -1.156
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         7120
_refine_ls_number_restraints     1241
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0487
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0486P)^2^+3.9656P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                5749
_reflns_number_total             7120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ra06397k2.cif
_cod_data_source_block           vd94
_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 
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_cod_database_code               7228926