Crystallographic insights into the structural aspects of thioctic acid based halogen-bond donor for the functionalization of gold nanoparticles
Sanjeeva, Kavitha Buntara; Tirotta, Ilaria; Kumar, Vijith; Bombelli, Francesca Baldelli; Terraneo, Giancarlo; Metrangolo, Pierangelo; Acta Crystallographica Section B 73 (2017) 240–246; doi:10.1107/S2052520617003092

data_2108053
_publ_section_title
;
 Crystallographic insights into the structural aspects of thioctic acid
 based halogen-bond donor for the functionalization of gold nanoparticles
;
_journal_coeditor_code           XM5008
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              240
_journal_page_last               246
_journal_paper_doi               10.1107/S2052520617003092
_journal_volume                  73
_journal_year                    2017
_chemical_formula_moiety         'C14 H13 F4 I O2 S2'
_chemical_formula_sum            'C14 H13 F4 I O2 S2'
_chemical_formula_weight         480.26
_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                105.837(6)
_cell_angle_beta                 90.773(6)
_cell_angle_gamma                100.810(5)
_cell_formula_units_Z            2
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_cell_length_b                   11.1729(14)
_cell_length_c                   15.037(2)
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      28.39
_cell_measurement_theta_min      2.94
_cell_volume                     822.28(19)
_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 0.942
_diffrn_measured_fraction_theta_max 0.942
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
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_diffrn_standards_decay_%        0.00
_exptl_absorpt_coefficient_mu    2.246
_exptl_absorpt_correction_T_max  0.7458
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_exptl_absorpt_process_details
'Bruker (2001). SADABS. Bruker AXS Inc., Madison, Wisconsin, USA.'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.940
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'triangular prism'
_exptl_crystal_F_000             468
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0312P)^2^+1.6825P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                3591
_reflns_number_total             4154
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            xm5008sup1.cif
_cod_data_source_block           ks06
_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/IUCr/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_original_cell_volume        822.30(19)
_cod_database_code               2108053
_cod_database_fobs_code          2108053