#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248446.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_7248446
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                111.733(10)
_cell_angle_beta                 89.911(10)
_cell_angle_gamma                113.546(9)
_cell_formula_units_Z            1
_cell_length_a                   5.940(2)
_cell_length_b                   7.257(2)
_cell_length_c                   9.190(2)
_cell_measurement_reflns_used    2721
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      25.4081
_cell_measurement_theta_min      3.3468
_cell_volume                     332.33(17)
_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      100.(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.909
_diffrn_measured_fraction_theta_max 0.909
_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  0.0351
_diffrn_reflns_av_unetI/netI     0.0342
_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            3560
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.42
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.314
_exptl_absorpt_correction_T_max  0.89
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/5 (Bruker AXS Inc.)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.309
_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         0.373
_refine_diff_density_min         -0.324
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     255
_refine_ls_number_reflns         1048
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0977
_refine_ls_R_factor_gt           0.0872
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1246P)²+1.1318P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2249
_refine_ls_wR_factor_ref         0.2401
_reflns_number_gt                923
_reflns_number_total             1048
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           ct_pFDec_k230K_100K
_cod_depositor_comments
'Adding full bibliography for 7248441--7248493.cif.'
_cod_database_code               7248446
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 0.479(3) 0.3953(19) 0.5171(15) 0.059(4) Uani d U P D 0.815(10) A 1
C C2A 0.2800(18) 0.1875(16) 0.3839(15) 0.055(3) Uani d . P D 0.815(10) A 1
C C3A 0.363(4) 0.1541(14) 0.2195(12) 0.060(4) Uani d . P D 0.815(10) A 1
C C4A 0.423(4) 0.3601(19) 0.1840(13) 0.066(3) Uani d U P D 0.815(10) A 1
C C5A 0.612(2) 0.5674(17) 0.3167(14) 0.052(3) Uani d . P D 0.815(10) A 1
F F1A 0.6932(10) 0.3618(10) 0.5249(8) 0.0532(16) Uani d . P D 0.815(10) A 1
F F2A 0.257(3) 0.0095(15) 0.4072(16) 0.066(4) Uani d . P D 0.815(10) A 1
F F2B 0.0557(12) 0.1891(12) 0.3698(12) 0.082(3) Uani d . P D 0.815(10) A 1
F F3A 0.1810(15) -0.0220(11) 0.1057(8) 0.071(2) Uani d . P D 0.815(10) A 1
F F3B 0.5661(13) 0.1078(11) 0.2168(9) 0.0631(18) Uani d . P D 0.815(10) A 1
F F4A 0.2121(14) 0.3830(12) 0.1570(9) 0.077(2) Uani d U P D 0.815(10) A 1
F F4B 0.519(2) 0.3266(14) 0.0497(9) 0.082(3) Uani d U P D 0.815(10) A 1
F F5A 0.8278(12) 0.5575(14) 0.3192(14) 0.087(3) Uani d . P D 0.815(10) A 1
F F5B 0.612(3) 0.744(2) 0.285(2) 0.068(5) Uani d . P D 0.815(10) A 1
C C1B 0.414(10) 0.404(5) 0.521(6) 0.065(13) Uani d U P D 0.185(10) A 2
C C2B 0.408(7) 0.185(6) 0.401(4) 0.059(14) Uani d U P D 0.185(10) A 2
C C3B 0.304(9) 0.150(8) 0.234(6) 0.14(6) Uani d U P D 0.185(10) A 2
C C4B 0.445(10) 0.351(6) 0.196(5) 0.084(17) Uani d U P D 0.185(10) A 2
C C5B 0.467(7) 0.568(5) 0.315(4) 0.044(11) Uani d U P D 0.185(10) A 2
F F1B 0.175(6) 0.388(5) 0.539(6) 0.081(11) Uani d U P D 0.185(10) A 2
F F2C 0.263(8) 0.012(7) 0.433(6) 0.039(11) Uani d U P D 0.185(10) A 2
F F2D 0.627(6) 0.183(6) 0.385(6) 0.103(13) Uani d U P D 0.185(10) A 2
F F3C 0.060(8) 0.083(9) 0.196(7) 0.133(17) Uani d U P D 0.185(10) A 2
F F3D 0.385(11) -0.008(8) 0.151(6) 0.122(17) Uani d U P D 0.185(10) A 2
F F4C 0.672(8) 0.365(7) 0.158(5) 0.112(15) Uani d U P D 0.185(10) A 2
F F4D 0.337(9) 0.299(6) 0.049(4) 0.083(9) Uani d U P D 0.185(10) A 2
F F5C 0.263(7) 0.590(6) 0.334(6) 0.105(13) Uani d U P D 0.185(10) A 2
F F5D 0.659(10) 0.726(7) 0.274(7) 0.036(11) Uani d U P D 0.185(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 . . 107.6(11) ?
F1A C1A C5A . 2_666 108.6(11) ?
C2A C1A C5A . 2_666 110.6(10) ?
F1A C1A C1A . 2_666 114.0(15) ?
C2A C1A C1A . 2_666 109.4(14) ?
C5A C1A C1A 2_666 2_666 106.7(14) ?
F2A C2A F2B . . 109.8(11) ?
F2A C2A C1A . . 109.4(11) ?
F2B C2A C1A . . 114.4(10) ?
F2A C2A C3A . . 105.1(10) ?
F2B C2A C3A . . 106.6(11) ?
C1A C2A C3A . . 111.1(10) ?
F3A C3A F3B . . 106.4(10) ?
F3A C3A C4A . . 109.7(9) ?
F3B C3A C4A . . 111.0(15) ?
F3A C3A C2A . . 109.6(14) ?
F3B C3A C2A . . 109.3(9) ?
C4A C3A C2A . . 110.8(10) ?
F4B C4A F4A . . 107.7(11) ?
F4B C4A C5A . . 109.1(13) ?
F4A C4A C5A . . 110.4(11) ?
F4B C4A C3A . . 106.5(12) ?
F4A C4A C3A . . 111.2(14) ?
C5A C4A C3A . . 111.7(10) ?
F5A C5A F5B . . 114.6(11) ?
F5A C5A C4A . . 108.9(12) ?
F5B C5A C4A . . 105.8(11) ?
F5A C5A C1A . 2_666 112.4(11) ?
F5B C5A C1A . 2_666 103.2(12) ?
C4A C5A C1A . 2_666 111.8(10) ?
F1B C1B C2B . . 112.(3) ?
F1B C1B C1B . 2_666 115.(6) ?
C2B C1B C1B . 2_666 110.(4) ?
F1B C1B C5B . 2_666 106.(3) ?
C2B C1B C5B . 2_666 104.(3) ?
C1B C1B C5B 2_666 2_666 109.(5) ?
F2D C2B F2C . . 109.(3) ?
F2D C2B C1B . . 115.(4) ?
F2C C2B C1B . . 112.(3) ?
F2D C2B C3B . . 103.(3) ?
F2C C2B C3B . . 109.(3) ?
C1B C2B C3B . . 107.(3) ?
F3C C3B F3D . . 113.(5) ?
F3C C3B C4B . . 109.(4) ?
F3D C3B C4B . . 108.(4) ?
F3C C3B C2B . . 118.(4) ?
F3D C3B C2B . . 96.(3) ?
C4B C3B C2B . . 112.(3) ?
F4D C4B F4C . . 96.(4) ?
F4D C4B C5B . . 113.(4) ?
F4C C4B C5B . . 111.(3) ?
F4D C4B C3B . . 106.(3) ?
F4C C4B C3B . . 112.(4) ?
C5B C4B C3B . . 117.(3) ?
F5C C5B F5D . . 117.(4) ?
F5C C5B C4B . . 117.(4) ?
F5D C5B C4B . . 104.(3) ?
F5C C5B C1B . 2_666 107.(3) ?
F5D C5B C1B . 2_666 104.(4) ?
C4B C5B C1B . 2_666 106.(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 . 1.39(2) ?
C1A C2A . 1.545(16) ?
C1A C5A 2_666 1.585(18) ?
C1A C1A 2_666 1.59(3) ?
C2A F2A . 1.340(14) ?
C2A F2B . 1.344(11) ?
C2A C3A . 1.551(19) ?
C3A F3A . 1.343(13) ?
C3A F3B . 1.37(2) ?
C3A C4A . 1.550(15) ?
C4A F4B . 1.339(17) ?
C4A F4A . 1.36(2) ?
C4A C5A . 1.519(15) ?
C5A F5A . 1.312(13) ?
C5A F5B . 1.413(16) ?
C5A C1A 2_666 1.585(18) ?
C1B F1B . 1.39(5) ?
C1B C2B . 1.55(4) ?
C1B C1B 2_666 1.55(2) ?
C1B C5B 2_666 1.57(8) ?
C2B F2D . 1.31(3) ?
C2B F2C . 1.35(3) ?
C2B C3B . 1.55(4) ?
C3B F3C . 1.33(4) ?
C3B F3D . 1.39(4) ?
C3B C4B . 1.53(4) ?
C4B F4D . 1.34(4) ?
C4B F4C . 1.36(5) ?
C4B C5B . 1.50(3) ?
C5B F5C . 1.29(3) ?
C5B F5D . 1.42(3) ?
C5B C1B 2_666 1.57(8) ?
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 F2A . . . . 51.8(13) ?
C5A C1A C2A F2A 2_666 . . . -66.6(15) ?
C1A C1A C2A F2A 2_666 . . . 176.1(16) ?
F1A C1A C2A F2B . . . . 175.4(8) ?
C5A C1A C2A F2B 2_666 . . . 57.0(15) ?
C1A C1A C2A F2B 2_666 . . . -60.3(18) ?
F1A C1A C2A C3A . . . . -63.8(13) ?
C5A C1A C2A C3A 2_666 . . . 177.8(11) ?
C1A C1A C2A C3A 2_666 . . . 61.(2) ?
F2A C2A C3A F3A . . . . 64.4(15) ?
F2B C2A C3A F3A . . . . -52.0(12) ?
C1A C2A C3A F3A . . . . -177.3(11) ?
F2A C2A C3A F3B . . . . -51.8(13) ?
F2B C2A C3A F3B . . . . -168.2(8) ?
C1A C2A C3A F3B . . . . 66.5(12) ?
F2A C2A C3A C4A . . . . -174.4(13) ?
F2B C2A C3A C4A . . . . 69.2(15) ?
C1A C2A C3A C4A . . . . -56.1(17) ?
F3A C3A C4A F4B . . . . -66.(2) ?
F3B C3A C4A F4B . . . . 51.5(14) ?
C2A C3A C4A F4B . . . . 173.1(14) ?
F3A C3A C4A F4A . . . . 51.3(17) ?
F3B C3A C4A F4A . . . . 168.6(8) ?
C2A C3A C4A F4A . . . . -69.9(13) ?
F3A C3A C4A C5A . . . . 175.2(15) ?
F3B C3A C4A C5A . . . . -67.5(15) ?
C2A C3A C4A C5A . . . . 54.0(19) ?
F4B C4A C5A F5A . . . . -49.8(14) ?
F4A C4A C5A F5A . . . . -167.9(10) ?
C3A C4A C5A F5A . . . . 67.7(16) ?
F4B C4A C5A F5B . . . . 73.8(16) ?
F4A C4A C5A F5B . . . . -44.3(14) ?
C3A C4A C5A F5B . . . . -168.7(16) ?
F4B C4A C5A C1A . . . 2_666 -174.6(12) ?
F4A C4A C5A C1A . . . 2_666 67.3(13) ?
C3A C4A C5A C1A . . . 2_666 -57.1(19) ?
F1B C1B C2B F2D . . . . -177.(4) ?
C1B C1B C2B F2D 2_666 . . . 54.(7) ?
C5B C1B C2B F2D 2_666 . . . -63.(4) ?
F1B C1B C2B F2C . . . . -51.(5) ?
C1B C1B C2B F2C 2_666 . . . 180.(6) ?
C5B C1B C2B F2C 2_666 . . . 63.(4) ?
F1B C1B C2B C3B . . . . 69.(4) ?
C1B C1B C2B C3B 2_666 . . . -60.(7) ?
C5B C1B C2B C3B 2_666 . . . -177.(3) ?
F2D C2B C3B F3C . . . . 162.(5) ?
F2C C2B C3B F3C . . . . 46.(5) ?
C1B C2B C3B F3C . . . . -76.(5) ?
F2D C2B C3B F3D . . . . 42.(4) ?
F2C C2B C3B F3D . . . . -74.(4) ?
C1B C2B C3B F3D . . . . 164.(3) ?
F2D C2B C3B C4B . . . . -70.(4) ?
F2C C2B C3B C4B . . . . 174.(4) ?
C1B C2B C3B C4B . . . . 52.(4) ?
F3C C3B C4B F4D . . . . -47.(6) ?
F3D C3B C4B F4D . . . . 76.(5) ?
C2B C3B C4B F4D . . . . -180.(4) ?
F3C C3B C4B F4C . . . . -151.(5) ?
F3D C3B C4B F4C . . . . -28.(5) ?
C2B C3B C4B F4C . . . . 76.(4) ?
F3C C3B C4B C5B . . . . 80.(6) ?
F3D C3B C4B C5B . . . . -157.(5) ?
C2B C3B C4B C5B . . . . -53.(5) ?
F4D C4B C5B F5C . . . . 59.(5) ?
F4C C4B C5B F5C . . . . 166.(4) ?
C3B C4B C5B F5C . . . . -64.(6) ?
F4D C4B C5B F5D . . . . -73.(5) ?
F4C C4B C5B F5D . . . . 34.(5) ?
C3B C4B C5B F5D . . . . 164.(4) ?
F4D C4B C5B C1B . . . 2_666 178.(4) ?
F4C C4B C5B C1B . . . 2_666 -75.(4) ?
C3B C4B C5B C1B . . . 2_666 55.(5) ?
