#------------------------------------------------------------------------------
#$Date: 2022-09-15 01:26:15 +0300 (Thu, 15 Sep 2022) $
#$Revision: 277847 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/06/02/4060203.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4060203
loop_
_publ_author_name
'H. Loc Nguyen'
'Peter N. Horton'
'Michael B. Hursthouse'
'Anthony C. Legon'
'Duncan W. Bruce'
_publ_section_title
;
Halogen Bonding: A New Interaction for Liquid Crystal Formation
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16
_journal_page_last               17
_journal_paper_doi               10.1021/ja036994l
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C27 H27 F5 I N O'
_chemical_formula_weight         603.40
_chemical_name_systematic
;
 4-(4'-octyloxystyryl)pyridinato pentafluoroiodobenzene
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_cell_angle_alpha                95.137(5)
_cell_angle_beta                 93.217(5)
_cell_angle_gamma                96.157(5)
_cell_formula_units_Z            2
_cell_length_a                   5.477(5)
_cell_length_b                   11.963(5)
_cell_length_c                   19.287(5)
_cell_measurement_reflns_used    4724
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1248.6(13)
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measurement_device_type  'Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans to fill Ewald Sphere'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0629
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17197
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         3.19
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    1.340
_exptl_absorpt_correction_T_max  0.9239
_exptl_absorpt_correction_T_min  0.7570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SORTAV Blessing (1997)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             604
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.06
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5455
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0373
_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/[σ²(Fo²)+(0.0344P)²+0.1170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0785
_reflns_number_gt                4400
_reflns_number_total             5455
_reflns_threshold_expression     >2sigma(I)
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4060203
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.89446(4) 0.910035(15) 0.162604(9) 0.02763(8) Uani 1 1 d . . .
F1 F 0.6534(3) 0.81684(14) 0.29543(9) 0.0329(4) Uani 1 1 d . . .
F2 F 0.8008(3) 0.83390(15) 0.43146(9) 0.0383(5) Uani 1 1 d . . .
F3 F 1.2386(3) 0.95106(15) 0.47839(9) 0.0375(5) Uani 1 1 d . . .
F4 F 1.5311(3) 1.05294(15) 0.38745(9) 0.0359(4) Uani 1 1 d . . .
F5 F 1.3897(3) 1.03553(15) 0.25117(9) 0.0334(4) Uani 1 1 d . . .
C1 C 0.8726(5) 0.8760(2) 0.31661(15) 0.0243(7) Uani 1 1 d . . .
C2 C 0.9454(6) 0.8847(2) 0.38655(16) 0.0276(7) Uani 1 1 d . . .
C3 C 1.1668(6) 0.9445(2) 0.41053(15) 0.0267(7) Uani 1 1 d . . .
C4 C 1.3135(5) 0.9951(2) 0.36405(16) 0.0257(7) Uani 1 1 d . . .
C5 C 1.2379(6) 0.9852(2) 0.29451(15) 0.0239(7) Uani 1 1 d . . .
C6 C 1.0148(6) 0.9260(2) 0.26882(15) 0.0238(7) Uani 1 1 d . . .
N1 N 0.6449(5) 0.8677(2) 0.02989(13) 0.0285(6) Uani 1 1 d . . .
O1 O -0.5893(4) 0.62734(17) -0.42808(10) 0.0263(5) Uani 1 1 d . . .
C7 C 0.6833(6) 0.8906(2) -0.03501(15) 0.0276(7) Uani 1 1 d . . .
H7 H 0.8343 0.9328 -0.0431 0.033 Uiso 1 1 calc R . .
C8 C 0.5167(6) 0.8566(2) -0.09166(15) 0.0267(7) Uani 1 1 d . . .
H8 H 0.5544 0.8755 -0.1370 0.032 Uiso 1 1 calc R . .
C9 C 0.2927(6) 0.7944(2) -0.08151(15) 0.0228(6) Uani 1 1 d . . .
C10 C 0.2515(6) 0.7721(2) -0.01332(15) 0.0284(7) Uani 1 1 d . . .
H10 H 0.1019 0.7306 -0.0033 0.034 Uiso 1 1 calc R . .
C11 C 0.4295(6) 0.8105(3) 0.04013(16) 0.0305(7) Uani 1 1 d . . .
H11 H 0.3959 0.7952 0.0864 0.037 Uiso 1 1 calc R . .
C12 C 0.1053(6) 0.7542(2) -0.13788(15) 0.0253(7) Uani 1 1 d . . .
H12 H -0.0368 0.7093 -0.1257 0.030 Uiso 1 1 calc R . .
C13 C 0.1145(6) 0.7743(2) -0.20468(15) 0.0229(6) Uani 1 1 d . . .
H13 H 0.2579 0.8188 -0.2163 0.028 Uiso 1 1 calc R . .
C14 C -0.0697(5) 0.7360(2) -0.26216(15) 0.0209(6) Uani 1 1 d . . .
C15 C -0.0231(5) 0.7613(2) -0.32971(15) 0.0233(6) Uani 1 1 d . . .
H15 H 0.1289 0.8035 -0.3370 0.028 Uiso 1 1 calc R . .
C16 C -0.1878(5) 0.7280(2) -0.38660(15) 0.0241(7) Uani 1 1 d . . .
H16 H -0.1496 0.7468 -0.4319 0.029 Uiso 1 1 calc R . .
C17 C -0.4113(5) 0.6662(2) -0.37614(14) 0.0220(6) Uani 1 1 d . . .
C18 C -0.4636(6) 0.6403(2) -0.30935(14) 0.0233(6) Uani 1 1 d . . .
H18 H -0.6159 0.5983 -0.3023 0.028 Uiso 1 1 calc R . .
C19 C -0.2983(6) 0.6747(2) -0.25351(15) 0.0246(7) Uani 1 1 d . . .
H19 H -0.3387 0.6569 -0.2082 0.030 Uiso 1 1 calc R . .
C20 C -0.5471(5) 0.6588(3) -0.49675(15) 0.0257(7) Uani 1 1 d . . .
H20A H -0.3962 0.6290 -0.5130 0.031 Uiso 1 1 calc R . .
H20B H -0.5239 0.7421 -0.4960 0.031 Uiso 1 1 calc R . .
C21 C -0.7647(5) 0.6112(2) -0.54559(15) 0.0248(7) Uani 1 1 d . . .
H21A H -0.9126 0.6456 -0.5310 0.030 Uiso 1 1 calc R . .
H21B H -0.7960 0.5287 -0.5429 0.030 Uiso 1 1 calc R . .
C22 C -0.7200(5) 0.6342(2) -0.62038(14) 0.0230(6) Uani 1 1 d . . .
H22A H -0.5712 0.5999 -0.6343 0.028 Uiso 1 1 calc R . .
H22B H -0.6864 0.7168 -0.6223 0.028 Uiso 1 1 calc R . .
C23 C -0.9337(5) 0.5886(2) -0.67282(14) 0.0231(7) Uani 1 1 d . . .
H23A H -1.0808 0.6254 -0.6603 0.028 Uiso 1 1 calc R . .
H23B H -0.9720 0.5065 -0.6696 0.028 Uiso 1 1 calc R . .
C24 C -0.8815(5) 0.6082(2) -0.74809(14) 0.0242(7) Uani 1 1 d . . .
H24A H -0.7370 0.5698 -0.7611 0.029 Uiso 1 1 calc R . .
H24B H -0.8391 0.6901 -0.7511 0.029 Uiso 1 1 calc R . .
C25 C -1.0986(6) 0.5650(2) -0.80037(15) 0.0254(7) Uani 1 1 d . . .
H25A H -1.1537 0.4855 -0.7935 0.030 Uiso 1 1 calc R . .
H25B H -1.2369 0.6098 -0.7907 0.030 Uiso 1 1 calc R . .
C26 C -1.0383(6) 0.5718(3) -0.87617(15) 0.0322(8) Uani 1 1 d . . .
H26A H -0.9689 0.6499 -0.8823 0.039 Uiso 1 1 calc R . .
H26B H -0.9113 0.5212 -0.8873 0.039 Uiso 1 1 calc R . .
C27 C -1.2625(7) 0.5387(3) -0.92670(17) 0.0420(9) Uani 1 1 d . . .
H27A H -1.3322 0.4615 -0.9208 0.063 Uiso 1 1 calc R . .
H27B H -1.2141 0.5426 -0.9746 0.063 Uiso 1 1 calc R . .
H27C H -1.3860 0.5907 -0.9173 0.063 Uiso 1 1 calc R . .
