#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:41:05 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/96/7229667.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_7229667
loop_
_publ_author_name
'Bujak, Maciej'
'Podsiadło, Marcin'
'Katrusiak, Andrzej'
_publ_section_title
;
 Loose crystals engineered by mismatched halogen bonds in hexachloroethane
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              328
_journal_paper_doi               10.1039/C7CE01980G
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C2 Cl6'
_chemical_formula_sum            'C2 Cl6'
_chemical_formula_weight         236.72
_chemical_name_systematic
; 
 Hexachloroethane 
;
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-10-27 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.5358(4)
_cell_length_b                   10.1791(3)
_cell_length_c                   6.4013(2)
_cell_measurement_reflns_used    3020
_cell_measurement_temperature    293.0(1)
_cell_measurement_theta_max      29.28
_cell_measurement_theta_min      3.18
_cell_volume                     751.67(4)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_collection
'CrysAlis CCD (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.0(1)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5656
_diffrn_reflns_theta_full        28.97
_diffrn_reflns_theta_max         28.97
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd., 2010
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             456
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_matrix_type           full
_refine_ls_number_parameters     44
_refine_ls_number_reflns         1031
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0286
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.0520P)\^2\^+0.0591P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0889
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                797
_reflns_number_total             1031
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01980g2.cif
_cod_data_source_block           HCE_293K_01MPa
_cod_depositor_comments
'Adding full bibliography for 7229662--7229668.cif.'
_cod_database_code               7229667
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1109(2) 0.2500 0.2145(4) 0.0472(5) Uani 1 2 d SU
C2 C 0.1402(2) 0.2500 -0.0235(4) 0.0506(6) Uani 1 2 d SU
Cl1 Cl 0.24110(6) 0.2500 0.36044(12) 0.0615(3) Uani 1 2 d SU
Cl2 Cl 0.02975(5) 0.39223(5) 0.27462(9) 0.0636(2) Uani 1 1 d U
Cl3 Cl 0.00938(7) 0.2500 -0.16705(13) 0.0662(3) Uani 1 2 d SU
Cl4 Cl 0.22191(5) 0.39185(6) -0.08316(10) 0.0725(2) Uani 1 1 d U
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0439(12) 0.0421(12) 0.0557(15) 0.000 -0.0005(10) 0.000
C2 0.0542(14) 0.0419(12) 0.0559(14) 0.000 0.0009(11) 0.000
Cl1 0.0524(4) 0.0700(5) 0.0622(5) 0.000 -0.0169(3) 0.000
Cl2 0.0650(4) 0.0524(3) 0.0733(4) -0.0156(3) 0.0050(2) 0.0158(2)
Cl3 0.0722(5) 0.0703(5) 0.0562(5) 0.000 -0.0213(3) 0.000
Cl4 0.0813(4) 0.0587(4) 0.0775(4) 0.0151(3) 0.0139(3) -0.0211(3)
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
C2 C1 Cl2 109.09(12) . 7_565
C2 C1 Cl2 109.09(12) . .
Cl2 C1 Cl2 110.08(14) 7_565 .
C2 C1 Cl1 109.40(18) . .
Cl2 C1 Cl1 109.58(10) 7_565 .
Cl2 C1 Cl1 109.58(10) . .
C1 C2 Cl4 109.05(13) . .
C1 C2 Cl4 109.05(13) . 7_565
Cl4 C2 Cl4 109.66(14) . 7_565
C1 C2 Cl3 108.86(19) . .
Cl4 C2 Cl3 110.10(11) . .
Cl4 C2 Cl3 110.10(11) 7_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.561(4) .
C1 Cl2 1.7665(15) 7_565
C1 Cl2 1.7665(15) .
C1 Cl1 1.768(3) .
C2 Cl4 1.7664(15) .
C2 Cl4 1.7664(15) 7_565
C2 Cl3 1.766(3) .
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_4
Cl2 C1 C2 Cl4 -179.72(10) 7_565 .
Cl2 C1 C2 Cl4 60.0(2) . .
Cl1 C1 C2 Cl4 -59.86(12) . .
Cl2 C1 C2 Cl4 -60.0(2) 7_565 7_565
Cl2 C1 C2 Cl4 179.72(10) . 7_565
Cl1 C1 C2 Cl4 59.86(12) . 7_565
Cl2 C1 C2 Cl3 60.14(11) 7_565 .
Cl2 C1 C2 Cl3 -60.14(11) . .
Cl1 C1 C2 Cl3 180.0 . .
