#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:07:40 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290145 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/80/7248006.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_7248006
loop_
_publ_author_name
'Ohtsuka, Naoya'
'Ota, Hino'
'Sugiura, Satoshi'
'Kakinuma, Shuya'
'Sugiyama, Haruki'
'Suzuki, Toshiyasu'
'Momiyama, Norie'
_publ_section_title
;
 Perfluorohalogenated naphthalenes: synthesis, crystal structure, and
 intermolecular interaction
;
_journal_issue                   6
_journal_name_full               CrystEngComm
_journal_page_first              764
_journal_page_last               772
_journal_paper_doi               10.1039/D3CE01124K
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C10 F6 I2'
_chemical_formula_sum            'C10 F6 I2'
_chemical_formula_weight         487.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-07-02 deposited with the CCDC.	2024-01-03 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.075(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.2667(9)
_cell_length_b                   6.0444(4)
_cell_length_c                   8.9912(6)
_cell_measurement_reflns_used    2218
_cell_measurement_temperature    113
_cell_measurement_theta_max      30.34
_cell_measurement_theta_min      3.89
_cell_volume                     556.55(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43c (Rigaku OD, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_structure_refinement  'SHELXL Version 2018/3 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2018/2 (Sheldrick, 2014)'
_diffrn_ambient_temperature      113
_diffrn_detector_area_resol_mean 5.811
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.799
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.799
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            3857
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.799
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.225
_diffrn_reflns_theta_min         3.915
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    5.710
_exptl_absorpt_correction_T_max  0.944
_exptl_absorpt_correction_T_min  0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43c (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             440.00
_exptl_crystal_size_max          0.010
_exptl_crystal_size_mid          0.010
_exptl_crystal_size_min          0.010
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0308P)²+0.3386P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0711
_refine_ls_wR_factor_ref         0.0755
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1207
_reflns_number_total             1444
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d3ce01124k2.cif
_cod_data_source_block           37I2F6naphthalene
_cod_depositor_comments
'Adding full bibliography for 7248004--7248006.cif.'
_cod_database_code               7248006
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.12285(3) 0.82136(4) 0.29930(3) 0.02514(12) Uani 1 1 d . . . . .
F1 F 0.8641(3) 0.6390(4) 0.5326(3) 0.0249(6) Uani 1 1 d . . . . .
F2 F 0.6698(3) 0.8707(4) 0.3991(3) 0.0250(6) Uani 1 1 d . . . . .
F3 F 0.4252(3) 0.9166(4) 0.3345(3) 0.0259(6) Uani 1 1 d . . . . .
C1 C 0.7414(4) 0.5610(6) 0.5338(4) 0.0192(8) Uani 1 1 d . . . . .
C2 C 0.6414(5) 0.6782(6) 0.4676(4) 0.0181(8) Uani 1 1 d . . . . .
C3 C 0.5121(4) 0.6050(6) 0.4659(4) 0.0169(8) Uani 1 1 d . . . . .
C4 C 0.4032(4) 0.7200(6) 0.3984(4) 0.0183(8) Uani 1 1 d . . . . .
C5 C 0.2793(5) 0.6438(6) 0.3975(5) 0.0198(9) Uani 1 1 d . . . . .
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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.0171 0.0103
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
F1 C1 C2 119.7(4) . . ?
F1 C1 C5 118.9(4) . 3_666 ?
C2 C1 C5 121.4(4) . 3_666 ?
C1 C2 F2 117.9(4) . . ?
C1 C2 C3 122.1(4) . . ?
F2 C2 C3 120.0(4) . . ?
C2 C3 C4 124.7(4) . . ?
C2 C3 C3 117.8(5) . 3_666 ?
C4 C3 C3 117.5(5) . 3_666 ?
F3 C4 C5 119.0(4) . . ?
F3 C4 C3 117.7(4) . . ?
C5 C4 C3 123.3(4) . . ?
C4 C5 C1 118.0(4) . 3_666 ?
C4 C5 I1 121.7(3) . . ?
C1 C5 I1 120.3(3) 3_666 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 C5 2.076(4) . ?
F1 C1 1.345(5) . ?
F2 C2 1.358(4) . ?
F3 C4 1.346(4) . ?
C1 C2 1.350(6) . ?
C1 C5 1.407(6) 3_666 ?
C2 C3 1.399(6) . ?
C3 C4 1.415(6) . ?
C3 C3 1.439(8) 3_666 ?
C4 C5 1.352(6) . ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
F1 C1 C2 F2 1.2(6) . . . . ?
C5 C1 C2 F2 -177.7(3) 3_666 . . . ?
F1 C1 C2 C3 -179.9(3) . . . . ?
C5 C1 C2 C3 1.1(6) 3_666 . . . ?
C1 C2 C3 C4 -179.9(4) . . . . ?
F2 C2 C3 C4 -1.1(6) . . . . ?
C1 C2 C3 C3 -1.7(6) . . . 3_666 ?
F2 C2 C3 C3 177.2(4) . . . 3_666 ?
C2 C3 C4 F3 -1.8(6) . . . . ?
C3 C3 C4 F3 179.9(4) 3_666 . . . ?
C2 C3 C4 C5 179.4(4) . . . . ?
C3 C3 C4 C5 1.1(7) 3_666 . . . ?
F3 C4 C5 C1 -179.4(3) . . . 3_666 ?
C3 C4 C5 C1 -0.6(6) . . . 3_666 ?
F3 C4 C5 I1 0.3(5) . . . . ?
C3 C4 C5 I1 179.1(3) . . . . ?
