#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:26:26 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292959 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248442.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_7248442
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                111.813(3)
_cell_angle_beta                 89.307(4)
_cell_angle_gamma                111.525(3)
_cell_formula_units_Z            1
_cell_length_a                   5.7891(5)
_cell_length_b                   7.1855(8)
_cell_length_c                   9.3000(9)
_cell_measurement_reflns_used    2843
_cell_measurement_temperature    200.0(5)
_cell_measurement_theta_max      25.3915
_cell_measurement_theta_min      3.2319
_cell_volume                     330.64(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      200.0(5)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 0.913
_diffrn_measured_fraction_theta_max 0.913
_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  0.0101
_diffrn_reflns_av_unetI/netI     0.0111
_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       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3191
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.38
_diffrn_source                   'fine focus sealed tube'
_exptl_absorpt_coefficient_mu    0.315
_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    2.321
_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         0.342
_refine_diff_density_min         -0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         1065
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0280
_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)+(0.0505P)²+0.0753P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0832
_refine_ls_wR_factor_ref         0.0848
_reflns_number_gt                1015
_reflns_number_total             1065
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3ce01117h2.cif
_cod_data_source_block           t_pFDec_k200K_200K
_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               7248442
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 0.4746(3) 0.3972(2) 0.51901(15) 0.0250(3) Uani d . . . 1 . .
C C2A 0.2870(3) 0.1869(2) 0.38599(17) 0.0313(3) Uani d . . . 1 . .
C C3A 0.3676(3) 0.1546(2) 0.22187(16) 0.0353(4) Uani d . . . 1 . .
C C4A 0.4252(3) 0.3578(2) 0.18436(16) 0.0365(4) Uani d . . . 1 . .
C C5A 0.6088(3) 0.5694(2) 0.31659(17) 0.0325(4) Uani d . . . 1 . .
F F1A 0.69574(15) 0.36975(12) 0.52455(9) 0.0319(3) Uani d . . . 1 . .
F F2A 0.27190(19) 0.01184(13) 0.41404(11) 0.0450(3) Uani d . . . 1 . .
F F2B 0.05798(16) 0.19197(14) 0.38136(11) 0.0430(3) Uani d . . . 1 . .
F F3A 0.1813(2) -0.01579(15) 0.11400(11) 0.0520(3) Uani d . . . 1 . .
F F3B 0.57278(18) 0.10821(14) 0.21412(10) 0.0428(3) Uani d . . . 1 . .
F F4A 0.21028(19) 0.38006(16) 0.16120(11) 0.0486(3) Uani d . . . 1 . .
F F4B 0.5295(2) 0.32961(16) 0.05197(10) 0.0540(3) Uani d . . . 1 . .
F F5A 0.83710(17) 0.56208(15) 0.31649(11) 0.0433(3) Uani d . . . 1 . .
F F5B 0.6207(2) 0.73872(15) 0.28182(11) 0.0483(3) 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_666 106.43(10) ?
F1A C1A C2A . . 106.49(10) ?
C5A C1A C2A 2_666 . 112.91(12) ?
F1A C1A C1A . 2_666 108.05(14) ?
C5A C1A C1A 2_666 2_666 111.46(13) ?
C2A C1A C1A . 2_666 111.14(13) ?
F2B C2A F2A . . 108.70(12) ?
F2B C2A C3A . . 107.92(11) ?
F2A C2A C3A . . 107.46(11) ?
F2B C2A C1A . . 110.43(11) ?
F2A C2A C1A . . 109.13(11) ?
C3A C2A C1A . . 113.07(12) ?
F3B C3A F3A . . 108.39(11) ?
F3B C3A C4A . . 108.90(13) ?
F3A C3A C4A . . 109.20(12) ?
F3B C3A C2A . . 109.18(11) ?
F3A C3A C2A . . 108.51(13) ?
C4A C3A C2A . . 112.57(12) ?
F4A C4A F4B . . 108.50(11) ?
F4A C4A C3A . . 109.26(14) ?
F4B C4A C3A . . 108.86(12) ?
F4A C4A C5A . . 109.18(11) ?
F4B C4A C5A . . 108.35(13) ?
C3A C4A C5A . . 112.60(11) ?
F5A C5A F5B . . 108.44(12) ?
F5A C5A C4A . . 108.18(11) ?
F5B C5A C4A . . 107.71(12) ?
F5A C5A C1A . 2_666 110.25(11) ?
F5B C5A C1A . 2_666 109.08(11) ?
C4A C5A C1A . 2_666 113.06(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 . 1.3693(16) ?
C1A C5A 2_666 1.557(2) ?
C1A C2A . 1.5598(19) ?
C1A C1A 2_666 1.568(2) ?
C2A F2B . 1.3411(17) ?
C2A F2A . 1.3491(17) ?
C2A C3A . 1.549(2) ?
C3A F3B . 1.3406(18) ?
C3A F3A . 1.3468(17) ?
C3A C4A . 1.543(2) ?
C4A F4A . 1.3413(18) ?
C4A F4B . 1.3446(18) ?
C4A C5A . 1.552(2) ?
C5A F5A . 1.3422(18) ?
C5A F5B . 1.3487(17) ?
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 . . . . 174.69(10) ?
C5A C1A C2A F2B 2_666 . . . 58.25(16) ?
C1A C1A C2A F2B 2_666 . . . -67.86(18) ?
F1A C1A C2A F2A . . . . 55.26(15) ?
C5A C1A C2A F2A 2_666 . . . -61.18(16) ?
C1A C1A C2A F2A 2_666 . . . 172.71(13) ?
F1A C1A C2A C3A . . . . -64.27(14) ?
C5A C1A C2A C3A 2_666 . . . 179.29(10) ?
C1A C1A C2A C3A 2_666 . . . 53.18(19) ?
F2B C2A C3A F3B . . . . -168.53(10) ?
F2A C2A C3A F3B . . . . -51.47(15) ?
C1A C2A C3A F3B . . . . 69.02(15) ?
F2B C2A C3A F3A . . . . -50.58(14) ?
F2A C2A C3A F3A . . . . 66.48(14) ?
C1A C2A C3A F3A . . . . -173.03(10) ?
F2B C2A C3A C4A . . . . 70.40(15) ?
F2A C2A C3A C4A . . . . -172.54(12) ?
C1A C2A C3A C4A . . . . -52.05(17) ?
F3B C3A C4A F4A . . . . 167.84(10) ?
F3A C3A C4A F4A . . . . 49.65(16) ?
C2A C3A C4A F4A . . . . -70.94(15) ?
F3B C3A C4A F4B . . . . 49.51(15) ?
F3A C3A C4A F4B . . . . -68.68(16) ?
C2A C3A C4A F4B . . . . 170.73(11) ?
F3B C3A C4A C5A . . . . -70.66(15) ?
F3A C3A C4A C5A . . . . 171.15(12) ?
C2A C3A C4A C5A . . . . 50.57(18) ?
F4A C4A C5A F5A . . . . -167.67(11) ?
F4B C4A C5A F5A . . . . -49.67(14) ?
C3A C4A C5A F5A . . . . 70.79(16) ?
F4A C4A C5A F5B . . . . -50.65(17) ?
F4B C4A C5A F5B . . . . 67.34(15) ?
C3A C4A C5A F5B . . . . -172.20(12) ?
F4A C4A C5A C1A . . . 2_666 69.94(15) ?
F4B C4A C5A C1A . . . 2_666 -172.07(10) ?
C3A C4A C5A C1A . . . 2_666 -51.61(18) ?
