#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/63/2006329.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2006329
loop_
_publ_author_name
'Swenson, Dale C.'
'Morken, Peter A.'
'Burton, Donald J.'
_publ_section_title
;
 Three trans-Diphenylperfluorotrienes
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              946
_journal_page_last               950
_journal_paper_doi               10.1107/S0108270197000504
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C18 F16'
_chemical_formula_weight         520.18
_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_type_scat_source           International_Tables_for_Xray_Crystallography
_cell_angle_alpha                123.780(10)
_cell_angle_beta                 102.660(10)
_cell_angle_gamma                94.080(10)
_cell_formula_units_Z            1
_cell_length_a                   5.7009(8)
_cell_length_b                   10.509(2)
_cell_length_c                   9.420(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17
_cell_measurement_theta_min      10
_cell_volume                     444.53(16)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1977)'
_computing_data_reduction        PROCESS_MolEN_(Fair,_1990)
_computing_molecular_graphics    ORTEPII_(Johnson,_1976)
_computing_publication_material  CIF_VAX_MolEN
_computing_structure_refinement  LSFM_MolEN
_computing_structure_solution    direct_methods_(MULTAN;_Main_et_al.,_1980)
_diffrn_ambient_temperature      293
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            7799
_diffrn_reflns_theta_max         35
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        9.06
_diffrn_standards_interval_time  240
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.94
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.28
_refine_diff_density_min         0.05
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.031
_refine_ls_hydrogen_treatment    H_atoms_not_included
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         1395
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.000
_refine_ls_R_factor_obs          .053
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .061
_reflns_number_observed          1395
_reflns_number_total             3900
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            pa1195.cif
_cod_data_source_block           1
_cod_original_cell_volume        444.5(4)
_cod_database_code               2006329
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
C1 .4228(5) .4924(3) .4356(3) .0535(9) Uani ?
C2 .2596(5) .4775(3) .3014(3) .0497(8) Uani ?
C3 .1523(5) .3240(2) .1218(3) .0458(7) Uani ?
C4 -.0619(5) .2236(3) .0813(3) .0514(8) Uani ?
C5 -.1633(6) .0818(3) -.0865(3) .0560(9) Uani ?
C6 -.0516(6) .0381(3) -.2150(3) .0576(9) Uani ?
C7 .1600(6) .1340(3) -.1797(3) .0572(9) Uani ?
C8 .2606(5) .2760(3) -.0119(3) .0510(8) Uani ?
C9 .1757(6) .6178(3) .3253(4) .0670(10) Uani ?
F4 -.1745(4) .2626(2) .2050(2) .0756(7) Uani ?
F5 -.3682(4) -.0139(2) -.1207(2) .0847(8) Uani ?
F6 -.1493(4) -.0997(2) -.3760(2) .0874(8) Uani ?
F7 .2705(4) .0923(2) -.3050(2) .0871(8) Uani ?
F8 .4677(3) .3676(2) .0201(2) .0755(7) Uani ?
F9A .2829(5) .7482(2) .4857(3) .1021(9) Uani ?
F9B .2174(6) .6399(2) .2067(3) .1240(10) Uani ?
F9C -.0613(4) .6011(2) .2976(4) .1220(10) Uani ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle
_geom_angle_publ_flag
C1 C1 C2 2_666 179.4(4) yes
C1 C2 C3 . 122.5(3) yes
C1 C2 C9 . 120.2(3) yes
C3 C2 C9 . 117.2(2) yes
C2 C3 C4 . 121.3(3) ?
C2 C3 C8 . 121.5(3) ?
C4 C3 C8 . 117.2(3) ?
C3 C4 C5 . 121.3(3) ?
C3 C4 F4 . 120.1(3) ?
C5 C4 F4 . 118.6(3) ?
C4 C5 C6 . 120.0(3) ?
C4 C5 F5 . 119.9(3) ?
C6 C5 F5 . 120.1(3) ?
C5 C6 C7 . 120.3(3) ?
C5 C6 F6 . 119.6(3) ?
C7 C6 F6 . 120.1(3) ?
C6 C7 C8 . 119.6(3) ?
C6 C7 F7 . 120.7(3) ?
C8 C7 F7 . 119.7(3) ?
C3 C8 C7 . 121.7(3) ?
C3 C8 F8 . 119.7(3) ?
C7 C8 F8 . 118.7(3) ?
C2 C9 F9A . 113.2(3) ?
C2 C9 F9B . 111.3(3) ?
C2 C9 F9C . 112.4(3) ?
F9A C9 F9B . 107.9(3) ?
F9A C9 F9C . 106.9(3) ?
F9B C9 F9C . 104.7(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C1 . 2_666 1.252(6) yes
C1 C2 . . 1.316(4) yes
C2 C3 . . 1.486(4) yes
C2 C9 . . 1.494(4) yes
C3 C4 . . 1.384(4) ?
C3 C8 . . 1.378(4) ?
C4 C5 . . 1.383(4) ?
C4 F4 . . 1.331(3) ?
C5 C6 . . 1.358(5) ?
C5 F5 . . 1.336(4) ?
C6 C7 . . 1.364(5) ?
C6 F6 . . 1.335(3) ?
C7 C8 . . 1.383(4) ?
C7 F7 . . 1.331(4) ?
C8 F8 . . 1.331(4) ?
C9 F9A . . 1.307(4) ?
C9 F9B . . 1.326(4) ?
C9 F9C . . 1.298(4) ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C1 C2 C3 C4 90.06(0.40)
C1 C2 C3 C8 -90.47(0.40)
C9 C2 C3 C4 -90.26(0.37)
C9 C2 C3 C8 89.22(0.37)
C1 C2 C9 F9A 1.05(0.46)
C1 C2 C9 F9B 122.71(0.32)
C1 C2 C9 F9C -120.18(0.33)
C3 C2 C9 F9A -178.64(0.28)
C3 C2 C9 F9B -56.99(0.39)
C3 C2 C9 F9C 60.12(0.36)
C2 C3 C4 C5 179.17(0.29)
C2 C3 C4 F4 -0.98(0.45)
C8 C3 C4 C5 -0.33(0.47)
C8 C3 C4 F4 179.52(0.27)
C2 C3 C8 C7 -179.31(0.29)
C2 C3 C8 F8 0.85(0.45)
C4 C3 C8 C7 0.19(0.46)
C4 C3 C8 F8 -179.65(0.28)
C3 C4 C5 C6 0.42(0.50)
C3 C4 C5 F5 178.90(0.29)
F4 C4 C5 C6 -179.43(0.30)
F4 C4 C5 F5 -0.96(0.47)
C4 C5 C6 C7 -0.35(0.52)
C4 C5 C6 F6 179.33(0.30)
F5 C5 C6 C7 -178.83(0.31)
F5 C5 C6 F6 0.85(0.49)
C5 C6 C7 C8 0.21(0.52)
C5 C6 C7 F7 -179.89(0.31)
F6 C6 C7 C8 -179.47(0.30)
F6 C6 C7 F7 0.44(0.51)
C6 C7 C8 C3 -0.13(0.47)
C6 C7 C8 F8 179.71(0.30)
F7 C7 C8 C3 179.97(0.46)
F7 C7 C8 F8 -0.19(0.47)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10324378
