#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248441.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_7248441
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
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_primary     direct
_audit_update_record
;
2024-01-01 deposited with the CCDC.	2024-02-20 downloaded from the CCDC.
;
_cell_angle_alpha                111.701(3)
_cell_angle_beta                 89.034(4)
_cell_angle_gamma                111.392(3)
_cell_formula_units_Z            1
_cell_length_a                   5.7433(5)
_cell_length_b                   7.1269(8)
_cell_length_c                   9.2269(9)
_cell_measurement_reflns_used    2880
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      25.3986
_cell_measurement_theta_min      3.2599
_cell_volume                     323.68(6)
_computing_cell_refinement       'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_data_collection       'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_data_reduction        'SAINT V8.40A (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    ' '
_computing_publication_material  'APEX3 V2019 (Bruker Nano, Inc., 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS-2013/1 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.915
_diffrn_measured_fraction_theta_max 0.915
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ scan'
_diffrn_radiation_monochromator  TRIUMPH
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0124
_diffrn_reflns_av_unetI/netI     0.0142
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_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            3140
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.40
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  0.88
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.371
_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         0.412
_refine_diff_density_min         -0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1048
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0266
_refine_ls_R_factor_gt           0.0259
_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)+(0.0458P)²+0.1259P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0749
_refine_ls_wR_factor_ref         0.0757
_reflns_number_gt                1017
_reflns_number_total             1048
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           t_pFDec_k200K_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7248441--7248493.cif.
;
_cod_database_code               7248441
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 0.4726(3) 0.3957(2) 0.51894(16) 0.0141(3) Uani d . . . 1 . .
C C2A 0.2850(3) 0.1856(2) 0.38448(16) 0.0170(3) Uani d . . . 1 . .
C C3A 0.3689(3) 0.1539(2) 0.21955(16) 0.0185(3) Uani d . . . 1 . .
C C4A 0.4307(3) 0.3603(2) 0.18204(16) 0.0188(3) Uani d . . . 1 . .
C C5A 0.6144(3) 0.5714(2) 0.31596(16) 0.0173(3) Uani d . . . 1 . .
F F1A 0.69513(15) 0.36630(12) 0.52498(9) 0.0174(2) Uani d . . . 1 . .
F F2A 0.26721(17) 0.00828(13) 0.41244(10) 0.0236(2) Uani d . . . 1 . .
F F2B 0.05472(15) 0.19302(13) 0.37947(10) 0.0222(2) Uani d . . . 1 . .
F F3A 0.18217(17) -0.01570(13) 0.11062(9) 0.0259(2) Uani d . . . 1 . .
F F3B 0.57575(16) 0.10583(13) 0.21225(9) 0.0223(2) Uani d . . . 1 . .
F F4A 0.21412(17) 0.38440(14) 0.15872(10) 0.0243(2) Uani d . . . 1 . .
F F4B 0.53756(17) 0.33211(14) 0.04905(9) 0.0261(3) Uani d . . . 1 . .
F F5A 0.84352(16) 0.56131(13) 0.31585(10) 0.0225(2) Uani d . . . 1 . .
F F5B 0.62884(18) 0.74317(13) 0.28109(10) 0.0248(2) Uani d . . . 1 . .
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 C5A . 2_666 106.44(10) ?
F1A C1A C2A . . 106.53(10) ?
C5A C1A C2A 2_666 . 113.02(12) ?
F1A C1A C1A . 2_666 107.87(14) ?
C5A C1A C1A 2_666 2_666 111.42(14) ?
C2A C1A C1A . 2_666 111.20(13) ?
F2B C2A F2A . . 108.77(11) ?
F2B C2A C3A . . 107.84(11) ?
F2A C2A C3A . . 107.47(11) ?
F2B C2A C1A . . 110.31(11) ?
F2A C2A C1A . . 109.13(11) ?
C3A C2A C1A . . 113.20(11) ?
F3B C3A F3A . . 108.65(10) ?
F3B C3A C2A . . 109.09(11) ?
F3A C3A C2A . . 108.59(12) ?
F3B C3A C4A . . 108.65(12) ?
F3A C3A C4A . . 109.19(11) ?
C2A C3A C4A . . 112.60(11) ?
F4B C4A F4A . . 108.62(10) ?
F4B C4A C3A . . 108.91(11) ?
F4A C4A C3A . . 108.92(12) ?
F4B C4A C5A . . 108.56(12) ?
F4A C4A C5A . . 109.28(11) ?
C3A C4A C5A . . 112.49(11) ?
F5A C5A F5B . . 108.60(11) ?
F5A C5A C4A . . 107.99(11) ?
F5B C5A C4A . . 107.50(11) ?
F5A C5A C1A . 2_666 110.35(11) ?
F5B C5A C1A . 2_666 109.03(11) ?
C4A C5A C1A . 2_666 113.24(12) ?
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 . 1.3735(16) ?
C1A C5A 2_666 1.556(2) ?
C1A C2A . 1.5610(19) ?
C1A C1A 2_666 1.572(2) ?
C2A F2B . 1.3449(16) ?
C2A F2A . 1.3490(16) ?
C2A C3A . 1.549(2) ?
C3A F3B . 1.3452(17) ?
C3A F3A . 1.3467(16) ?
C3A C4A . 1.5495(19) ?
C4A F4B . 1.3437(17) ?
C4A F4A . 1.3472(17) ?
C4A C5A . 1.5542(19) ?
C5A F5A . 1.3440(16) ?
C5A F5B . 1.3509(16) ?
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 . . . . 174.80(10) ?
C5A C1A C2A F2B 2_666 . . . 58.26(15) ?
C1A C1A C2A F2B 2_666 . . . -67.92(17) ?
F1A C1A C2A F2A . . . . 55.36(14) ?
C5A C1A C2A F2A 2_666 . . . -61.18(15) ?
C1A C1A C2A F2A 2_666 . . . 172.64(13) ?
F1A C1A C2A C3A . . . . -64.27(14) ?
C5A C1A C2A C3A 2_666 . . . 179.19(10) ?
C1A C1A C2A C3A 2_666 . . . 53.02(19) ?
F2B C2A C3A F3B . . . . -168.83(10) ?
F2A C2A C3A F3B . . . . -51.73(14) ?
C1A C2A C3A F3B . . . . 68.85(14) ?
F2B C2A C3A F3A . . . . -50.58(13) ?
F2A C2A C3A F3A . . . . 66.52(13) ?
C1A C2A C3A F3A . . . . -172.90(10) ?
F2B C2A C3A C4A . . . . 70.46(14) ?
F2A C2A C3A C4A . . . . -172.44(11) ?
C1A C2A C3A C4A . . . . -51.86(16) ?
F3B C3A C4A F4B . . . . 49.79(14) ?
F3A C3A C4A F4B . . . . -68.56(15) ?
C2A C3A C4A F4B . . . . 170.75(10) ?
F3B C3A C4A F4A . . . . 168.09(10) ?
F3A C3A C4A F4A . . . . 49.74(15) ?
C2A C3A C4A F4A . . . . -70.95(14) ?
F3B C3A C4A C5A . . . . -70.61(15) ?
F3A C3A C4A C5A . . . . 171.05(11) ?
C2A C3A C4A C5A . . . . 50.35(17) ?
F4B C4A C5A F5A . . . . -49.67(13) ?
F4A C4A C5A F5A . . . . -167.98(10) ?
C3A C4A C5A F5A . . . . 70.92(15) ?
F4B C4A C5A F5B . . . . 67.33(14) ?
F4A C4A C5A F5B . . . . -50.98(15) ?
C3A C4A C5A F5B . . . . -172.08(11) ?
F4B C4A C5A C1A . . . 2_666 -172.17(10) ?
F4A C4A C5A C1A . . . 2_666 69.52(14) ?
C3A C4A C5A C1A . . . 2_666 -51.58(17) ?
