#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248453.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_7248453
loop_
_publ_author_name
'Paska, Bartłomiej'
'Cichowicz, Grzegorz'
'Rzepiński, Patryk'
'Cyrański, Michał Ksawery'
'Dobrzycki, Łukasz'
'Boese, Roland'
_publ_section_title
;
 Structural chemistry of decalins and perfluorodecalins
;
_journal_issue                   19
_journal_name_full               CrystEngComm
_journal_page_first              2474
_journal_page_last               2490
_journal_paper_doi               10.1039/D3CE01117H
_journal_volume                  26
_journal_year                    2024
_chemical_formula_sum            'C10 F18'
_chemical_formula_weight         462.10
_chemical_melting_point          281
_chemical_name_systematic
'trans-Perfluorodecalin (disordered, crystallized from cis-trans mixture)'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_audit_update_record
;
2023-11-05 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                111.955(9)
_cell_angle_beta                 90.006(9)
_cell_angle_gamma                113.796(8)
_cell_formula_units_Z            1
_cell_length_a                   6.0143(18)
_cell_length_b                   7.3233(19)
_cell_length_c                   9.274(2)
_cell_measurement_reflns_used    2150
_cell_measurement_temperature    230.(2)
_cell_measurement_theta_max      25.1922
_cell_measurement_theta_min      3.3313
_cell_volume                     341.11(16)
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_collection       'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_publication_material  'APEX2 V2014 (Bruker AXS Inc., 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      230.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.912
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'phi scans'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0343
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3698
_diffrn_reflns_theta_full        25.04
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         2.41
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.69
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.249
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             222
_exptl_crystal_recrystallization_method 'From the Melt'
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.400
_refine_diff_density_max         0.243
_refine_diff_density_min         -0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         1079
_refine_ls_number_restraints     121
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0987P)²+0.6273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1951
_refine_ls_wR_factor_ref         0.2282
_reflns_number_gt                835
_reflns_number_total             1079
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           ct_pFDec_k230K_230K
_cod_depositor_comments
'Adding full bibliography for 7248441--7248493.cif.'
_cod_database_code               7248453
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1A 0.484(4) 0.397(2) 0.5174(17) 0.073(5) Uani d U P D 0.758(10) A 1
C C2A 0.2826(19) 0.1891(16) 0.3860(14) 0.069(3) Uani d . P D 0.758(10) A 1
C C3A 0.360(5) 0.1535(17) 0.2210(13) 0.088(6) Uani d . P D 0.758(10) A 1
C C4A 0.406(4) 0.356(2) 0.1841(14) 0.082(5) Uani d U P D 0.758(10) A 1
C C5A 0.608(2) 0.5651(17) 0.3177(14) 0.069(3) Uani d . P D 0.758(10) A 1
F F1A 0.6937(11) 0.3671(11) 0.5249(8) 0.075(2) Uani d . P D 0.758(10) A 1
F F2A 0.272(4) 0.015(2) 0.409(2) 0.104(6) Uani d . P D 0.758(10) A 1
F F2B 0.0626(12) 0.1899(14) 0.3742(13) 0.111(3) Uani d . P D 0.758(10) A 1
F F3A 0.183(2) -0.0218(12) 0.1120(9) 0.105(3) Uani d . P D 0.758(10) A 1
F F3B 0.5652(18) 0.1112(14) 0.2181(11) 0.096(3) Uani d . P D 0.758(10) A 1
F F4A 0.2121(19) 0.3781(15) 0.1619(11) 0.113(3) Uani d U P D 0.758(10) A 1
F F4B 0.527(3) 0.327(2) 0.0584(13) 0.127(4) Uani d U P D 0.758(10) A 1
F F5A 0.8190(15) 0.5575(16) 0.3203(16) 0.114(3) Uani d . P D 0.758(10) A 1
F F5B 0.596(4) 0.735(2) 0.287(2) 0.113(7) Uani d . P D 0.758(10) A 1
C C1B 0.415(10) 0.405(4) 0.522(5) 0.078(12) Uani d U P D 0.242(10) A 2
C C2B 0.409(6) 0.186(6) 0.398(4) 0.090(14) Uani d U P D 0.242(10) A 2
C C3B 0.304(8) 0.160(7) 0.236(5) 0.12(4) Uani d U P D 0.242(10) A 2
C C4B 0.478(9) 0.354(5) 0.197(4) 0.089(13) Uani d U P D 0.242(10) A 2
C C5B 0.469(6) 0.562(5) 0.306(5) 0.083(13) Uani d U P D 0.242(10) A 2
F F1B 0.173(5) 0.379(4) 0.535(4) 0.099(9) Uani d . P D 0.242(10) A 2
F F2C 0.255(7) 0.019(7) 0.433(6) 0.068(11) Uani d U P D 0.242(10) A 2
F F2D 0.626(6) 0.186(6) 0.382(5) 0.155(14) Uani d U P D 0.242(10) A 2
F F3C 0.068(7) 0.103(7) 0.214(5) 0.155(14) Uani d U P D 0.242(10) A 2
F F3D 0.373(9) -0.001(7) 0.142(6) 0.159(17) Uani d U P D 0.242(10) A 2
F F4C 0.682(8) 0.362(6) 0.166(5) 0.171(19) Uani d . P D 0.242(10) A 2
F F4D 0.358(8) 0.291(6) 0.051(3) 0.114(9) Uani d U P D 0.242(10) A 2
F F5C 0.260(6) 0.572(5) 0.317(5) 0.153(14) Uani d U P D 0.242(10) A 2
F F5D 0.654(7) 0.728(5) 0.276(5) 0.061(9) Uani d U P D 0.242(10) A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
F1A C1A C2A . . 108.6(12) ?
F1A C1A C5A . 2_666 109.4(13) ?
C2A C1A C5A . 2_666 109.7(11) ?
F1A C1A C1A . 2_666 114.9(17) ?
C2A C1A C1A . 2_666 108.4(18) ?
C5A C1A C1A 2_666 2_666 105.9(16) ?
F2B C2A F2A . . 112.3(13) ?
F2B C2A C1A . . 114.6(12) ?
F2A C2A C1A . . 107.6(13) ?
F2B C2A C3A . . 106.7(13) ?
F2A C2A C3A . . 103.9(12) ?
C1A C2A C3A . . 111.1(11) ?
F3A C3A F3B . . 106.2(13) ?
F3A C3A C2A . . 109.5(17) ?
F3B C3A C2A . . 109.0(10) ?
F3A C3A C4A . . 109.3(11) ?
F3B C3A C4A . . 112.7(18) ?
C2A C3A C4A . . 110.0(12) ?
F4A C4A F4B . . 115.0(14) ?
F4A C4A C5A . . 111.9(13) ?
F4B C4A C5A . . 102.6(14) ?
F4A C4A C3A . . 114.0(16) ?
F4B C4A C3A . . 103.4(15) ?
C5A C4A C3A . . 109.1(11) ?
F5A C5A F5B . . 116.8(13) ?
F5A C5A C4A . . 111.5(12) ?
F5B C5A C4A . . 102.9(13) ?
F5A C5A C1A . 2_666 113.0(12) ?
F5B C5A C1A . 2_666 101.7(12) ?
C4A C5A C1A . 2_666 110.1(11) ?
F1B C1B C1B . 2_666 117.(6) ?
F1B C1B C2B . . 109.(3) ?
C1B C1B C2B 2_666 . 108.(4) ?
F1B C1B C5B . 2_666 105.(3) ?
C1B C1B C5B 2_666 2_666 110.(5) ?
C2B C1B C5B . 2_666 107.(3) ?
F2D C2B F2C . . 112.(3) ?
F2D C2B C3B . . 105.(3) ?
F2C C2B C3B . . 110.(3) ?
F2D C2B C1B . . 115.(3) ?
F2C C2B C1B . . 108.(3) ?
C3B C2B C1B . . 106.(3) ?
F3C C3B F3D . . 115.(4) ?
F3C C3B C2B . . 114.(3) ?
F3D C3B C2B . . 97.(3) ?
F3C C3B C4B . . 118.(3) ?
F3D C3B C4B . . 100.(3) ?
C2B C3B C4B . . 110.(3) ?
F4C C4B F4D . . 100.(4) ?
F4C C4B C5B . . 118.(3) ?
F4D C4B C5B . . 109.(3) ?
F4C C4B C3B . . 117.(3) ?
F4D C4B C3B . . 99.(3) ?
C5B C4B C3B . . 110.(3) ?
F5C C5B F5D . . 116.(3) ?
F5C C5B C4B . . 120.(4) ?
F5D C5B C4B . . 105.(3) ?
F5C C5B C1B . 2_666 108.(3) ?
F5D C5B C1B . 2_666 103.(3) ?
C4B C5B C1B . 2_666 102.(3) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1A F1A . 1.37(3) ?
C1A C2A . 1.546(18) ?
C1A C5A 2_666 1.59(2) ?
C1A C1A 2_666 1.60(3) ?
C2A F2B . 1.330(12) ?
C2A F2A . 1.347(17) ?
C2A C3A . 1.56(2) ?
C3A F3A . 1.314(16) ?
C3A F3B . 1.39(3) ?
C3A C4A . 1.562(17) ?
C4A F4A . 1.27(2) ?
C4A F4B . 1.369(18) ?
C4A C5A . 1.560(16) ?
C5A F5A . 1.296(14) ?
C5A F5B . 1.408(18) ?
C5A C1A 2_666 1.59(2) ?
C1B F1B . 1.40(5) ?
C1B C1B 2_666 1.55(2) ?
C1B C2B . 1.57(3) ?
C1B C5B 2_666 1.63(7) ?
C2B F2D . 1.31(3) ?
C2B F2C . 1.36(3) ?
C2B C3B . 1.55(4) ?
C3B F3C . 1.30(4) ?
C3B F3D . 1.39(4) ?
C3B C4B . 1.56(4) ?
C4B F4C . 1.25(4) ?
C4B F4D . 1.35(4) ?
C4B C5B . 1.50(3) ?
C5B F5C . 1.29(3) ?
C5B F5D . 1.40(3) ?
C5B C1B 2_666 1.63(7) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
F1A C1A C2A F2B . . . . 175.2(9) ?
C5A C1A C2A F2B 2_666 . . . 55.8(16) ?
C1A C1A C2A F2B 2_666 . . . -59.(2) ?
F1A C1A C2A F2A . . . . 49.5(15) ?
C5A C1A C2A F2A 2_666 . . . -70.0(18) ?
C1A C1A C2A F2A 2_666 . . . 174.9(19) ?
F1A C1A C2A C3A . . . . -63.7(14) ?
C5A C1A C2A C3A 2_666 . . . 176.9(13) ?
C1A C1A C2A C3A 2_666 . . . 62.(2) ?
F2B C2A C3A F3A . . . . -53.3(15) ?
F2A C2A C3A F3A . . . . 65.6(19) ?
C1A C2A C3A F3A . . . . -178.9(14) ?
F2B C2A C3A F3B . . . . -169.1(10) ?
F2A C2A C3A F3B . . . . -50.3(15) ?
C1A C2A C3A F3B . . . . 65.2(14) ?
F2B C2A C3A C4A . . . . 66.8(17) ?
F2A C2A C3A C4A . . . . -174.3(17) ?
C1A C2A C3A C4A . . . . -59.(2) ?
F3A C3A C4A F4A . . . . 52.(2) ?
F3B C3A C4A F4A . . . . 169.6(9) ?
C2A C3A C4A F4A . . . . -68.5(16) ?
F3A C3A C4A F4B . . . . -74.(2) ?
F3B C3A C4A F4B . . . . 44.1(15) ?
C2A C3A C4A F4B . . . . 166.0(16) ?
F3A C3A C4A C5A . . . . 177.6(17) ?
F3B C3A C4A C5A . . . . -64.5(15) ?
C2A C3A C4A C5A . . . . 57.(2) ?
F4A C4A C5A F5A . . . . -168.2(11) ?
F4B C4A C5A F5A . . . . -44.3(15) ?
C3A C4A C5A F5A . . . . 64.8(18) ?
F4A C4A C5A F5B . . . . -42.2(16) ?
F4B C4A C5A F5B . . . . 81.6(18) ?
C3A C4A C5A F5B . . . . -169.2(17) ?
F4A C4A C5A C1A . . . 2_666 65.6(15) ?
F4B C4A C5A C1A . . . 2_666 -170.6(14) ?
C3A C4A C5A C1A . . . 2_666 -61.5(19) ?
F1B C1B C2B F2D . . . . -176.(3) ?
C1B C1B C2B F2D 2_666 . . . 55.(7) ?
C5B C1B C2B F2D 2_666 . . . -64.(4) ?
F1B C1B C2B F2C . . . . -49.(4) ?
C1B C1B C2B F2C 2_666 . . . -178.(6) ?
C5B C1B C2B F2C 2_666 . . . 63.(4) ?
F1B C1B C2B C3B . . . . 69.(3) ?
C1B C1B C2B C3B 2_666 . . . -60.(6) ?
C5B C1B C2B C3B 2_666 . . . -179.(3) ?
F2D C2B C3B F3C . . . . 164.(4) ?
F2C C2B C3B F3C . . . . 43.(5) ?
C1B C2B C3B F3C . . . . -74.(4) ?
F2D C2B C3B F3D . . . . 43.(4) ?
F2C C2B C3B F3D . . . . -78.(4) ?
C1B C2B C3B F3D . . . . 165.(3) ?
F2D C2B C3B C4B . . . . -61.(4) ?
F2C C2B C3B C4B . . . . 179.(3) ?
C1B C2B C3B C4B . . . . 62.(4) ?
F3C C3B C4B F4C . . . . -156.(5) ?
F3D C3B C4B F4C . . . . -31.(5) ?
C2B C3B C4B F4C . . . . 71.(4) ?
F3C C3B C4B F4D . . . . -50.(5) ?
F3D C3B C4B F4D . . . . 75.(4) ?
C2B C3B C4B F4D . . . . 177.(4) ?
F3C C3B C4B C5B . . . . 65.(6) ?
F3D C3B C4B C5B . . . . -170.(4) ?
C2B C3B C4B C5B . . . . -69.(4) ?
F4C C4B C5B F5C . . . . 166.(4) ?
F4D C4B C5B F5C . . . . 53.(5) ?
C3B C4B C5B F5C . . . . -55.(5) ?
F4C C4B C5B F5D . . . . 33.(5) ?
F4D C4B C5B F5D . . . . -80.(4) ?
C3B C4B C5B F5D . . . . 172.(3) ?
F4C C4B C5B C1B . . . 2_666 -74.(4) ?
F4D C4B C5B C1B . . . 2_666 173.(3) ?
C3B C4B C5B C1B . . . 2_666 65.(4) ?
