#------------------------------------------------------------------------------
#$Date: 2020-09-06 11:34:17 +0300 (Sun, 06 Sep 2020) $
#$Revision: 256016 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/69/7126960.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_7126960
loop_
_publ_author_name
'Rupf, Susanne Margot'
'Pröhm, Patrick'
'Malischewski, Moritz'
_publ_section_title
;
 The [2+2] cycloaddition product of perhalogenated cyclopentadienyl
 cations: structural characterization of salts of the
 [C₁₀Cl₁₀]²⁺ and
 [C₁₀Br₁₀]²⁺ dications.
;
_journal_issue                   68
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              9834
_journal_page_last               9837
_journal_paper_doi               10.1039/d0cc04226a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C5 Cl6'
_chemical_formula_sum            'C5 Cl6'
_chemical_formula_weight         272.75
_chemical_name_systematic        Hexachlorocyclopentadien
_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     dual
_audit_creation_date             2020-05-01
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2020-06-15 deposited with the CCDC.	2020-07-20 downloaded from the CCDC.
;
_cell_angle_alpha                97.189(2)
_cell_angle_beta                 107.491(2)
_cell_angle_gamma                111.379(2)
_cell_formula_units_Z            4
_cell_length_a                   8.2289(4)
_cell_length_b                   10.3003(5)
_cell_length_c                   12.5070(6)
_cell_measurement_reflns_used    9947
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      28.313
_cell_measurement_theta_min      2.748
_cell_volume                     908.04(8)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0171
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            31668
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.328
_diffrn_reflns_theta_min         2.202
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.0
_diffrn_source_power             0.05
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.817
_exptl_absorpt_correction_T_max  0.8798
_exptl_absorpt_correction_T_min  0.4901
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1143 before and 0.0510 after correction.
The Ratio of minimum to maximum transmission is 0.5571.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.995
_exptl_crystal_description       block
_exptl_crystal_F_000             528
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DCM'
_exptl_crystal_size_max          0.504
_exptl_crystal_size_mid          0.386
_exptl_crystal_size_min          0.201
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0244
_refine_ls_R_factor_gt           0.0206
_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)+(0.0218P)²+0.7314P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0515
_refine_ls_wR_factor_ref         0.0541
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4112
_reflns_number_total             4500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0cc04226a2.cif
_cod_data_source_block           p-1_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7126959--7126962.cif.'
_cod_database_code               7126960
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.711
_shelx_estimated_absorpt_t_min   0.461
_olex2_refinement_description
;
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
Cl4 Cl 0.74730(5) 0.69503(4) 0.96565(3) 0.02116(8) Uani 1 1 d . . . . .
Cl2 Cl 0.06050(5) 0.24669(4) 0.69391(3) 0.02219(8) Uani 1 1 d . . . . .
Cl9 Cl 0.22105(5) -0.12781(4) 0.12745(3) 0.02012(8) Uani 1 1 d . . . . .
Cl5 Cl 0.42449(6) 0.83637(4) 0.91050(4) 0.02304(8) Uani 1 1 d . . . . .
Cl7 Cl 0.64170(5) 0.28477(4) 0.54636(3) 0.02306(8) Uani 1 1 d . . . . .
Cl6B Cl 0.34523(6) 0.37856(4) 0.34692(3) 0.02224(8) Uani 1 1 d . . . . .
Cl6A Cl 0.16224(6) 0.17554(5) 0.46086(4) 0.02519(9) Uani 1 1 d . . . . .
Cl8 Cl 0.63268(5) 0.01374(4) 0.35510(4) 0.02245(8) Uani 1 1 d . . . . .
Cl3 Cl 0.52940(6) 0.34041(4) 0.83115(4) 0.02299(9) Uani 1 1 d . . . . .
Cl1B Cl 0.03038(5) 0.52480(4) 0.85600(4) 0.02337(9) Uani 1 1 d . . . . .
Cl1A Cl 0.11407(5) 0.58493(5) 0.65219(3) 0.02401(9) Uani 1 1 d . . . . .
Cl10 Cl -0.03328(5) 0.06244(4) 0.16461(3) 0.02279(8) Uani 1 1 d . . . . .
C9 C 0.2830(2) 0.01439(16) 0.23984(13) 0.0155(3) Uani 1 1 d . . . . .
C8 C 0.4633(2) 0.07444(16) 0.34171(13) 0.0162(3) Uani 1 1 d . . . . .
C5 C 0.3876(2) 0.66209(16) 0.86435(13) 0.0162(3) Uani 1 1 d . . . . .
C3 C 0.4172(2) 0.45033(16) 0.82589(13) 0.0159(3) Uani 1 1 d . . . . .
C2 C 0.2338(2) 0.41297(16) 0.77083(13) 0.0157(3) Uani 1 1 d . . . . .
C1 C 0.1960(2) 0.54556(17) 0.78754(13) 0.0167(3) Uani 1 1 d . . . . .
C4 C 0.5133(2) 0.60621(16) 0.88517(13) 0.0157(3) Uani 1 1 d . . . . .
C7 C 0.4684(2) 0.18143(17) 0.41669(13) 0.0167(3) Uani 1 1 d . . . . .
C6 C 0.2911(2) 0.20226(17) 0.36791(13) 0.0165(3) Uani 1 1 d . . . . .
C10 C 0.1826(2) 0.08714(16) 0.25351(13) 0.0164(3) 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 Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C8 C9 Cl9 123.18(11) . . ?
C10 C9 Cl9 127.45(12) . . ?
C10 C9 C8 109.35(13) . . ?
C9 C8 Cl8 123.65(12) . . ?
C7 C8 Cl8 127.17(12) . . ?
C7 C8 C9 109.18(13) . . ?
C1 C5 Cl5 122.07(11) . . ?
C4 C5 Cl5 128.24(12) . . ?
C4 C5 C1 109.67(13) . . ?
C2 C3 Cl3 127.14(12) . . ?
C2 C3 C4 109.38(13) . . ?
C4 C3 Cl3 123.48(11) . . ?
C3 C2 Cl2 128.36(12) . . ?
C3 C2 C1 109.25(13) . . ?
C1 C2 Cl2 122.39(11) . . ?
Cl1A C1 Cl1B 109.85(8) . . ?
C5 C1 Cl1B 111.39(11) . . ?
C5 C1 Cl1A 110.48(11) . . ?
C5 C1 C2 102.59(12) . . ?
C2 C1 Cl1B 111.58(10) . . ?
C2 C1 Cl1A 110.78(11) . . ?
C5 C4 Cl4 127.11(12) . . ?
C5 C4 C3 109.08(13) . . ?
C3 C4 Cl4 123.80(11) . . ?
C8 C7 Cl7 128.11(12) . . ?
C8 C7 C6 109.27(13) . . ?
C6 C7 Cl7 122.62(12) . . ?
Cl6A C6 Cl6B 109.25(8) . . ?
C7 C6 Cl6B 110.60(11) . . ?
C7 C6 Cl6A 111.42(11) . . ?
C7 C6 C10 103.11(12) . . ?
C10 C6 Cl6B 111.47(10) . . ?
C10 C6 Cl6A 110.90(10) . . ?
C9 C10 Cl10 128.98(12) . . ?
C9 C10 C6 109.08(13) . . ?
C6 C10 Cl10 121.94(11) . . ?
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
Cl4 C4 1.6963(15) . ?
Cl2 C2 1.6955(15) . ?
Cl9 C9 1.7001(15) . ?
Cl5 C5 1.6988(15) . ?
Cl7 C7 1.6934(16) . ?
Cl6B C6 1.7789(16) . ?
Cl6A C6 1.7778(15) . ?
Cl8 C8 1.6977(15) . ?
Cl3 C3 1.6981(15) . ?
Cl1B C1 1.7809(15) . ?
Cl1A C1 1.7804(16) . ?
Cl10 C10 1.6940(15) . ?
C9 C8 1.485(2) . ?
C9 C10 1.333(2) . ?
C8 C7 1.334(2) . ?
C5 C1 1.507(2) . ?
C5 C4 1.334(2) . ?
C3 C2 1.336(2) . ?
C3 C4 1.475(2) . ?
C2 C1 1.511(2) . ?
C7 C6 1.508(2) . ?
C6 C10 1.512(2) . ?
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
Cl2 C2 C1 Cl1B 58.19(15) . . . . ?
Cl2 C2 C1 Cl1A -64.54(14) . . . . ?
Cl2 C2 C1 C5 177.55(11) . . . . ?
Cl9 C9 C8 Cl8 2.97(19) . . . . ?
Cl9 C9 C8 C7 -177.83(12) . . . . ?
Cl9 C9 C10 Cl10 -0.5(2) . . . . ?
Cl9 C9 C10 C6 178.46(11) . . . . ?
Cl5 C5 C1 Cl1B -60.38(15) . . . . ?
Cl5 C5 C1 Cl1A 62.00(15) . . . . ?
Cl5 C5 C1 C2 -179.87(11) . . . . ?
Cl5 C5 C4 Cl4 0.6(2) . . . . ?
Cl5 C5 C4 C3 -179.17(12) . . . . ?
Cl7 C7 C6 Cl6B 60.80(15) . . . . ?
Cl7 C7 C6 Cl6A -60.92(15) . . . . ?
Cl7 C7 C6 C10 -179.93(11) . . . . ?
Cl6B C6 C10 Cl10 -62.67(14) . . . . ?
Cl6B C6 C10 C9 118.26(12) . . . . ?
Cl6A C6 C10 Cl10 59.30(15) . . . . ?
Cl6A C6 C10 C9 -119.77(12) . . . . ?
Cl8 C8 C7 Cl7 -1.0(2) . . . . ?
Cl8 C8 C7 C6 177.95(11) . . . . ?
Cl3 C3 C2 Cl2 1.7(2) . . . . ?
Cl3 C3 C2 C1 -179.02(11) . . . . ?
Cl3 C3 C4 Cl4 0.1(2) . . . . ?
Cl3 C3 C4 C5 179.89(11) . . . . ?
C9 C8 C7 Cl7 179.79(12) . . . . ?
C9 C8 C7 C6 -1.23(17) . . . . ?
C8 C9 C10 Cl10 -179.27(12) . . . . ?
C8 C9 C10 C6 -0.28(17) . . . . ?
C8 C7 C6 Cl6B -118.25(13) . . . . ?
C8 C7 C6 Cl6A 120.03(13) . . . . ?
C8 C7 C6 C10 1.03(16) . . . . ?
C3 C2 C1 Cl1B -121.17(12) . . . . ?
C3 C2 C1 Cl1A 116.10(12) . . . . ?
C3 C2 C1 C5 -1.81(16) . . . . ?
C2 C3 C4 Cl4 179.48(11) . . . . ?
C2 C3 C4 C5 -0.70(18) . . . . ?
C1 C5 C4 Cl4 179.29(11) . . . . ?
C1 C5 C4 C3 -0.52(17) . . . . ?
C4 C5 C1 Cl1B 120.87(12) . . . . ?
C4 C5 C1 Cl1A -116.74(13) . . . . ?
C4 C5 C1 C2 1.38(16) . . . . ?
C4 C3 C2 Cl2 -177.72(11) . . . . ?
C4 C3 C2 C1 1.59(17) . . . . ?
C7 C6 C10 Cl10 178.66(11) . . . . ?
C7 C6 C10 C9 -0.41(16) . . . . ?
C10 C9 C8 Cl8 -178.23(12) . . . . ?
C10 C9 C8 C7 0.98(18) . . . . ?
