#------------------------------------------------------------------------------
#$Date: 2025-08-22 00:26:11 +0300 (Fri, 22 Aug 2025) $
#$Revision: 301853 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/67/7106716.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_7106716
loop_
_publ_author_name
'Maciej Bujak'
'Dieter Blaser'
'Andrzej Katrusiak'
'Roland Boese'
_publ_section_title
;
 Conformational Polymorphs of 1,1,2,2-Tetrachloroethane: Pressure
 vs.Temperature
;
_journal_name_full               Chem.Commun.
_journal_page_first              8769
_journal_paper_doi               10.1039/c1cc10689a
_journal_volume                  47
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C2 H2 Cl4'
_chemical_formula_sum            'C2 H2 Cl4'
_chemical_formula_weight         167.84
_chemical_name_common            1,1,2,2-Tetrachloroethane
_chemical_name_systematic
;
1,1,2,2-Tetrachloroethane
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8687(19)
_cell_length_b                   10.501(2)
_cell_length_c                   12.835(3)
_cell_measurement_pressure       100
_cell_measurement_reflns_used    3727
_cell_measurement_temperature    215(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.49
_cell_volume                     1195.3(4)
_computing_cell_refinement       'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_data_collection       'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_data_reduction        'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_computing_molecular_graphics    'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_refinement  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'
_computing_structure_solution    'BRUKER AXS SMART APEX 2 Vers. 3.0-2009'
_diffrn_ambient_temperature      215(1)
_diffrn_detector_area_resol_mean 512
_diffrn_measured_fraction_theta_full 0.800
_diffrn_measured_fraction_theta_max 0.800
_diffrn_measurement_device_type
;
Siemens SMART three axis goniometer with APEX II area detector system
;
_diffrn_measurement_method
;
Data collection strategy APEX 2 / COSMO
with chi = 0 deg, phi +/- 10 deg
;
_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  0.0159
_diffrn_reflns_av_sigmaI/netI    0.0229
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            4746
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         2.51
_exptl_absorpt_coefficient_mu    1.831
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.54
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
BRUKER AXS SMART APEX 2 Vers. 3.0-2009
R.H. Blessing, Acta Cryst. (1995) A51 33-38
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.865
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(15)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         2372
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0298
_refine_ls_R_factor_gt           0.0273
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0189P)²+0.8190P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0656
_reflns_number_gt                2243
_reflns_number_total             2372
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc10689a.txt
_cod_data_source_block           tcexdb0
_cod_database_code               7106716
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.70407(12) 0.05377(9) 0.00785(6) 0.0623(3) Uani 1 1 d . . .
Cl2 Cl 0.91505(12) 0.25257(7) 0.07333(7) 0.0612(3) Uani 1 1 d . . .
Cl3 Cl 0.81137(11) 0.19718(8) 0.31118(5) 0.0571(2) Uani 1 1 d . . .
Cl4 Cl 0.92729(11) -0.02205(7) 0.19928(6) 0.0524(2) Uani 1 1 d . . .
Cl5 Cl 0.41847(12) 0.00788(8) 0.41256(7) 0.0651(3) Uani 1 1 d . . .
Cl6 Cl 0.17003(12) 0.18287(9) 0.45959(5) 0.0593(3) Uani 1 1 d . . .
Cl7 Cl 0.41267(11) 0.27494(7) 0.28012(8) 0.0637(3) Uani 1 1 d . . .
Cl8 Cl 0.33333(12) 0.04459(9) 0.16682(6) 0.0587(2) Uani 1 1 d . . .
C1 C 0.7535(4) 0.1619(3) 0.1081(2) 0.0434(8) Uani 1 1 d . . .
H1 H 0.6709 0.2196 0.1176 0.052 Uiso 1 1 d R . .
C2 C 0.7772(4) 0.0891(2) 0.2077(2) 0.0381(7) Uani 1 1 d . . .
H2 H 0.6866 0.0433 0.2233 0.046 Uiso 1 1 d R . .
C3 C 0.2509(4) 0.0796(3) 0.3649(2) 0.0424(7) Uani 1 1 d . . .
H3 H 0.1796 0.0133 0.3507 0.051 Uiso 1 1 d R . .
C4 C 0.2767(4) 0.1536(3) 0.2658(2) 0.0408(7) Uani 1 1 d . . .
H4 H 0.1834 0.1918 0.2450 0.049 Uiso 1 1 d R . .
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
Cl1 0.0613(7) 0.0764(5) 0.0492(4) -0.0214(4) -0.0141(4) 0.0158(5)
Cl2 0.0732(7) 0.0471(4) 0.0632(4) 0.0073(3) 0.0250(4) -0.0039(4)
Cl3 0.0585(7) 0.0684(5) 0.0442(3) -0.0178(3) 0.0031(4) -0.0052(4)
Cl4 0.0429(6) 0.0433(3) 0.0709(4) 0.0005(3) -0.0121(4) 0.0082(3)
Cl5 0.0662(7) 0.0643(5) 0.0649(5) 0.0145(4) -0.0189(5) 0.0200(5)
Cl6 0.0691(7) 0.0699(5) 0.0388(3) -0.0058(3) 0.0027(4) 0.0119(5)
Cl7 0.0470(7) 0.0389(3) 0.1052(7) 0.0049(4) 0.0110(5) -0.0068(4)
Cl8 0.0639(7) 0.0666(5) 0.0457(4) -0.0122(3) 0.0072(4) 0.0045(4)
C1 0.044(2) 0.0437(15) 0.0428(13) -0.0024(11) 0.0035(13) 0.0094(13)
C2 0.031(2) 0.0395(13) 0.0436(13) -0.0036(11) -0.0004(12) -0.0020(11)
C3 0.045(2) 0.0415(14) 0.0410(13) 0.0038(11) -0.0061(12) 0.0007(12)
C4 0.039(2) 0.0414(14) 0.0417(13) 0.0056(11) 0.0011(12) 0.0033(12)
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'
H H 0.0000 0.0000 '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
C2 C1 Cl1 109.02(19) . . ?
C2 C1 Cl2 111.9(2) . . ?
Cl1 C1 Cl2 111.14(16) . . ?
C1 C2 Cl3 109.59(19) . . ?
C1 C2 Cl4 112.8(2) . . ?
Cl3 C2 Cl4 109.76(16) . . ?
C4 C3 Cl5 112.5(2) . . ?
C4 C3 Cl6 108.88(19) . . ?
Cl5 C3 Cl6 111.12(15) . . ?
C3 C4 Cl7 112.8(2) . . ?
C3 C4 Cl8 108.23(19) . . ?
Cl7 C4 Cl8 110.23(17) . . ?
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
Cl1 C1 1.771(3) . ?
Cl2 C1 1.777(3) . ?
Cl3 C2 1.774(3) . ?
Cl4 C2 1.774(3) . ?
Cl5 C3 1.775(3) . ?
Cl6 C3 1.780(3) . ?
Cl7 C4 1.763(3) . ?
Cl8 C4 1.782(3) . ?
C1 C2 1.504(4) . ?
C3 C4 1.508(4) . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 88378900
