#------------------------------------------------------------------------------
#$Date: 2019-11-17 09:41:05 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229164 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/96/7229662.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_7229662
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                   11.5785(4)
_cell_length_b                   10.1983(4)
_cell_length_c                   6.3875(2)
_cell_measurement_reflns_used    2586
_cell_measurement_temperature    305.0(1)
_cell_measurement_theta_max      29.35
_cell_measurement_theta_min      3.18
_cell_volume                     754.24(5)
_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      305.0(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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0136
_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       8
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            5691
_diffrn_reflns_theta_full        28.98
_diffrn_reflns_theta_max         28.98
_diffrn_reflns_theta_min         3.64
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd., 2010
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.085
_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         0.448
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         1034
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0360
_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/[σ²(Fo²)+(0.0635P)²+0.0652P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1114
_reflns_number_gt                746
_reflns_number_total             1034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01980g2.cif
_cod_data_source_block           HCE_305K_01MPa
_cod_depositor_comments
'Adding full bibliography for 7229662--7229668.cif.'
_cod_database_code               7229662
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 0.1112(3) 0.2500 0.2147(6) 0.0537(7) Uani 1 2 d SU
C2 C 0.1401(3) 0.2500 -0.0229(6) 0.0581(8) Uani 1 2 d SU
Cl1 Cl 0.24122(8) 0.2500 0.36057(16) 0.0679(3) Uani 1 2 d SU
Cl2 Cl 0.03015(6) 0.39217(7) 0.27443(11) 0.0703(3) Uani 1 1 d U
Cl3 Cl 0.00945(9) 0.2500 -0.16533(16) 0.0726(3) Uani 1 2 d SU
Cl4 Cl 0.22176(7) 0.39179(7) -0.08130(13) 0.0801(3) 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 0.0509(16) 0.0458(14) 0.0642(19) 0.000 -0.0020(13) 0.000
C2 0.0613(18) 0.0472(16) 0.066(2) 0.000 0.0004(14) 0.000
Cl1 0.0589(5) 0.0763(7) 0.0684(6) 0.000 -0.0192(4) 0.000
Cl2 0.0724(5) 0.0579(4) 0.0806(5) -0.0174(3) 0.0054(3) 0.0174(3)
Cl3 0.0797(6) 0.0768(7) 0.0612(6) 0.000 -0.0233(4) 0.000
Cl4 0.0894(5) 0.0648(5) 0.0862(6) 0.0166(4) 0.0156(4) -0.0229(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 108.95(16) . 7_565
C2 C1 Cl2 108.95(16) . .
Cl2 C1 Cl2 110.10(18) 7_565 .
C2 C1 Cl1 109.3(2) . .
Cl2 C1 Cl1 109.74(13) 7_565 .
Cl2 C1 Cl1 109.74(13) . .
C1 C2 Cl3 108.6(2) . .
C1 C2 Cl4 108.73(17) . .
Cl3 C2 Cl4 110.47(14) . .
C1 C2 Cl4 108.73(17) . 7_565
Cl3 C2 Cl4 110.47(14) . 7_565
Cl4 C2 Cl4 109.78(18) . 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 1.554(5) .
C1 Cl2 1.7689(19) 7_565
C1 Cl2 1.7689(19) .
C1 Cl1 1.770(3) .
C2 Cl3 1.765(3) .
C2 Cl4 1.7677(19) .
C2 Cl4 1.7677(19) 7_565
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 Cl3 60.06(14) 7_565 .
Cl2 C1 C2 Cl3 -60.06(14) . .
Cl1 C1 C2 Cl3 180.0 . .
Cl2 C1 C2 Cl4 -179.68(12) 7_565 .
Cl2 C1 C2 Cl4 60.2(3) . .
Cl1 C1 C2 Cl4 -59.75(15) . .
Cl2 C1 C2 Cl4 -60.2(3) 7_565 7_565
Cl2 C1 C2 Cl4 179.68(12) . 7_565
Cl1 C1 C2 Cl4 59.75(15) . 7_565
