#------------------------------------------------------------------------------
#$Date: 2025-08-19 01:52:38 +0300 (Tue, 19 Aug 2025) $
#$Revision: 301791 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/63/2006330.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_2006330
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            'C20 H10 F10'
_chemical_formula_weight         440.29
_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                102.750(10)
_cell_angle_beta                 94.620(10)
_cell_angle_gamma                115.920(10)
_cell_formula_units_Z            1
_cell_length_a                   5.8990(7)
_cell_length_b                   9.5090(10)
_cell_length_c                   9.3040(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      44
_cell_measurement_theta_min      22
_cell_volume                     448.40(10)
_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           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3681
_diffrn_reflns_theta_max         75.0
_diffrn_reflns_theta_min         5.0
_diffrn_standards_decay_%        0.01
_diffrn_standards_interval_time  240
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    1.499
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.651
_exptl_absorpt_correction_type   '\y scans, MolEN (Fair, 1990)'
_exptl_crystal_colour            pale_yellow
_exptl_crystal_density_diffrn    1.63
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             220
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.29
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.16
_refine_diff_density_min         -0.12
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.194
_refine_ls_hydrogen_treatment    'H atoms not present'
_refine_ls_number_parameters     156
_refine_ls_number_reflns         1659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.000
_refine_ls_R_factor_obs          .042
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         .067
_reflns_number_observed          1659
_reflns_number_total             1841
_reflns_observed_criterion       >2.0\s(I)
_cod_data_source_file            pa1195.cif
_cod_data_source_block           2
_cod_original_cell_volume        448.4(3)
_cod_database_code               2006330
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 .0686(2) .52040(10) .95330(10) .0479(3) Uani ?
C2 .2170(2) .56200(10) .85320(10) .0452(3) Uani ?
C3 .2992(2) .71960(10) .81890(10) .0456(3) Uani ?
C4 .1707(2) .81030(10) .8666(2) .0548(3) Uani ?
C5 .2401(3) .95930(10) .8399(2) .0636(4) Uani ?
C6 .4388(3) 1.02190(10) .7649(2) .0653(4) Uani ?
C7 .5667(3) .9341(2) .7172(2) .0649(4) Uani ?
C8 .4984(3) .78390(10) .7432(2) .0561(4) Uani ?
C9 .2823(2) .43210(10) .77140(10) .0511(3) Uani ?
C10 .1335(3) .3429(2) .6088(2) .0610(4) Uani ?
F9A .2253(2) .31466(8) .84292(9) .0720(2) Uani ?
F9B .53660(10) .49208(9) .76870(10) .0690(2) Uani ?
F10A .2021(2) .44030(10) .52140(10) .0769(3) Uani ?
F10B -.1164(2) .28570(10) .60300(10) .0903(4) Uani ?
F10C .1775(2) .21820(10) .55250(10) .1026(4) Uani ?
H4 .037(3) .769(2) .921(2) .066(5) Uiso ?
H5 .143(3) 1.016(2) .874(2) .066(5) Uiso ?
H6 .484(3) 1.129(2) .750(2) .076(5) Uiso ?
H7 .705(3) .971(2) .662(2) .075(5) Uiso ?
H8 .604(3) .730(2) .712(2) .059(4) Uiso ?
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_567 178.9(2) yes
C1 C2 C3 . 122.20(10) yes
C1 C2 C9 . 115.10(10) yes
C3 C2 C9 . 122.60(10) yes
C2 C3 C4 . 118.00(10) ?
C2 C3 C8 . 123.70(10) ?
C4 C3 C8 . 118.30(10) ?
C3 C4 C5 . 120.90(10) ?
C3 C4 H4 . 119.0(10) ?
C5 C4 H4 . 120.0(10) ?
C4 C5 C6 . 120.2(2) ?
C4 C5 H5 . 118.0(10) ?
C6 C5 H5 . 122.0(10) ?
C5 C6 C7 . 119.50(10) ?
C5 C6 H6 . 118.0(10) ?
C7 C6 H6 . 123.0(10) ?
C6 C7 C8 . 120.8(2) ?
C6 C7 H7 . 123.0(10) ?
C8 C7 H7 . 116.0(10) ?
C3 C8 C7 . 120.30(10) ?
C3 C8 H8 . 122.10(10) ?
C7 C8 H8 . 116.10(10) ?
C2 C9 C10 . 114.60(10) ?
C2 C9 F9A . 110.00(10) ?
C2 C9 F9B . 112.50(10) ?
C10 C9 F9A . 105.60(10) ?
C10 C9 F9B . 107.40(10) ?
F9A C9 F9B . 106.20(10) ?
C9 C10 F10A . 111.60(10) ?
C9 C10 F10B . 110.50(10) ?
C9 C10 F10C . 110.5(2) ?
F10A C10 F10B . 108.2(2) ?
F10A C10 F10C . 107.70(10) ?
F10B C10 F10C . 108.30(10) ?
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_567 1.245(3) yes
C1 C2 . . 1.334(2) yes
C2 C3 . . 1.478(2) yes
C2 C9 . . 1.517(2) yes
C3 C4 . . 1.404(2) ?
C3 C8 . . 1.395(2) ?
C4 C5 . . 1.379(2) ?
C4 H4 . . .96(2) ?
C5 C6 . . 1.386(3) ?
C5 H5 . . .97(2) ?
C6 C7 . . 1.380(3) ?
C6 H6 . . .98(2) ?
C7 C8 . . 1.388(2) ?
C7 H7 . . .98(2) ?
C8 H8 . . .99(2) ?
C9 C10 . . 1.532(2) ?
C9 F9A . . 1.356(2) ?
C9 F9B . . 1.357(2) ?
C10 F10A . . 1.320(2) ?
C10 F10B . . 1.321(2) ?
C10 F10C . . 1.329(2) ?
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 -14.74(0.19)
C1 C2 C3 C8 164.66(0.13)
C9 C2 C3 C4 161.74(0.12)
C9 C2 C3 C8 -18.86(0.19)
C1 C2 C9 C10 104.39(0.14)
C1 C2 C9 F9A -14.42(0.16)
C1 C2 C9 F9B -132.60(0.12)
C3 C2 C9 C10 -72.32(0.16)
C3 C2 C9 F9A 168.87(0.11)
C3 C2 C9 F9B 50.69(0.16)
C2 C3 C4 C5 179.15(0.13)
C2 C3 C4 H4 1.22(1.13)
C8 C3 C4 C5 -0.29(0.21)
C8 C3 C4 H4 -178.22(1.12)
C2 C3 C8 C7 -179.02(0.13)
C2 C3 C8 H8 -3.00(1.09)
C4 C3 C8 C7 0.38(0.21)
C4 C3 C8 H8 176.40(1.07)
C3 C4 C5 C6 0.13(0.25)
C3 C4 C5 H5 179.06(1.16)
H4 C4 C5 C6 178.04(1.14)
H4 C4 C5 H5 -3.03(1.64)
C4 C5 C6 C7 -0.07(0.29)
C4 C5 C6 H6 -178.97(1.27)
H5 C5 C6 C7 -178.95(1.22)
H5 C5 C6 H6 2.15(1.77)
C5 C6 C7 C8 0.17(0.26)
C5 C6 C7 H7 178.41(1.28)
H6 C6 C7 C8 179.01(1.34)
H6 C6 C7 H7 -2.75(1.86)
C6 C7 C8 C3 -0.33(0.23)
C6 C7 C8 H8 -176.58(1.01)
H7 C7 C8 C3 -178.69(1.19)
H7 C7 C8 H8 5.06(1.57)
C2 C9 C10 F10A 68.20(0.17)
C2 C9 C10 F10B -52.26(0.15)
C2 C9 C10 F10C -172.00(0.11)
F9A C9 C10 F10A -170.59(0.13)
F9A C9 C10 F10B 68.96(0.15)
F9A C9 C10 F10C -50.78(0.16)
F9B C9 C10 F10A -57.56(0.16)
F9B C9 C10 F10B -178.02(0.11)
F9B C9 C10 F10C 62.24(0.14)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 10343166
