#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/10/33/7103364.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_7103364
loop_
_publ_author_name
'Bujak, Maciej'
'Podsiadło, Marcin'
'Katrusiak, Andrzej'
_publ_section_title
;
 Energetics of conformational conversion between 1,1,2-trichloroethane
 polymorphs.
;
_journal_issue                   37
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4439
_journal_page_last               4441
_journal_paper_doi               10.1039/b807372d
_journal_year                    2008
_chemical_formula_moiety         'C2 H3 Cl3'
_chemical_formula_sum            'C2 H3 Cl3'
_chemical_formula_weight         133.39
_chemical_melting_point          236.6
_chemical_name_common            1,1,2-trichloroethane
_chemical_name_systematic
;
1,1,2-trichloroethane
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2n'
_symmetry_space_group_name_H-M   'P 1 1 21/n'
_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                94.643(18)
_cell_formula_units_Z            4
_cell_length_a                   5.0448(11)
_cell_length_b                   8.3551(18)
_cell_length_c                   11.006(5)
_cell_measurement_reflns_used    3950
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.91
_cell_measurement_theta_min      2.44
_cell_volume                     462.4(3)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_data_reduction
'CrysAlisRED (Oxford Diffraction, 2004); REDSHABS (Katrusiak, A. 2003)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1990)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 1997)'
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         1200000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.280
_diffrn_measured_fraction_theta_max 0.280
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       'φ- and 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  0.1048
_diffrn_reflns_av_sigmaI/netI    0.0888
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            2125
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         4.46
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.781
_exptl_absorpt_correction_T_max  0.66
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
Correction for absorption of the diamond-anvil cell and the sample
were made using program REDSHABS (Katrusiak, A. (2003) REDSHABS. Adam
Mickiewicz University Poznań; Katrusiak, A. (2004) Z. Kristallogr.
219, 461-467).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylinder
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.24
_exptl_crystal_size_rad          0.22
_refine_diff_density_max         0.197
_refine_diff_density_min         -0.204
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         231
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0488
_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)+(0.0673P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1028
_reflns_number_gt                131
_reflns_number_total             231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807372d.txt
_cod_data_source_block           112TCE_120GPa
_cod_database_code               7103364
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.752(4) 0.241(2) 0.172(6) 0.038(8) Uani 1 1 d U . .
H11 H 0.9109 0.3049 0.1432 0.046 Uiso 1 1 calc R . .
C2 C 0.755(3) 0.2547(17) 0.288(5) 0.028(8) Uani 1 1 d U . .
H21 H 0.7560 0.3678 0.3085 0.033 Uiso 1 1 calc R . .
H22 H 0.9197 0.2172 0.3188 0.033 Uiso 1 1 calc R . .
Cl1 Cl 0.4726(5) 0.3250(3) 0.1009(11) 0.041(5) Uani 1 1 d . . .
Cl2 Cl 0.7777(5) 0.0439(2) 0.1137(10) 0.053(6) Uani 1 1 d . . .
Cl3 Cl 0.4730(5) 0.1445(3) 0.3702(8) 0.037(6) Uani 1 1 d . . .
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 0.038(6) 0.038(6) 0.04(2) -0.005(13) -0.007(13) -0.002(3)
C2 0.030(5) 0.025(5) 0.03(2) -0.001(10) -0.001(11) 0.000(4)
Cl1 0.0381(12) 0.0536(12) 0.033(15) 0.008(4) -0.004(4) 0.0131(9)
Cl2 0.0518(17) 0.0353(12) 0.073(18) -0.005(3) 0.013(4) 0.0089(8)
Cl3 0.0430(14) 0.0399(11) 0.03(2) -0.002(3) 0.009(3) 0.0000(8)
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
C1 C2 Cl3 116(2) . . ?
C2 C1 Cl1 114(2) . . ?
C2 C1 Cl2 116(3) . . ?
Cl2 C1 Cl1 109(2) . . ?
Cl1 C1 H11 105.8 . . ?
Cl2 C1 H11 105.8 . . ?
Cl3 C2 H21 108.4 . . ?
Cl3 C2 H22 108.4 . . ?
C1 C2 H21 108.4 . . ?
C1 C2 H22 108.4 . . ?
C2 C1 H11 105.8 . . ?
H21 C2 H22 107.4 . . ?
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
C1 Cl1 1.81(3) . ?
C1 Cl2 1.78(2) . ?
C1 C2 1.29(8) . ?
C2 Cl3 1.86(3) . ?
C1 H11 0.9800 . ?
C2 H21 0.9700 . ?
C2 H22 0.9700 . ?
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
Cl1 C1 C2 Cl3 64(2) . . . . ?
Cl2 C1 C2 Cl3 -63(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 6326
