#------------------------------------------------------------------------------
#$Date: 2017-10-14 21:27:35 +0200 (Sat 14 de Oct de 2017) $
#$Revision: 202017 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/33/7103362.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_7103362
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 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 92.602(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   5.1516(4)
_cell_length_b                   8.5488(6)
_cell_length_c                   11.3545(6)
_cell_measurement_reflns_used    2334
_cell_measurement_temperature    100.(1)
_cell_measurement_theta_max      29.92
_cell_measurement_theta_min      2.98
_cell_volume                     499.54(6)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2004)'
_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_pressure         100
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'KM-4 CCD'
_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  0.0309
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3511
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         2.98
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.649
_exptl_absorpt_correction_T_max  0.719
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Correction for absorption was made using XEMP (SHELXTL,
Sheldrick (1990)).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.304
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.252
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         904
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.252
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0287
_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)+(0.0137P)²+0.4171P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                868
_reflns_number_total             904
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807372d.txt
_cod_data_source_block           112TCE_100K
_cod_database_code               7103362
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Cl1 Cl 0.49267(9) 0.34280(6) 0.10816(4) 0.02227(15) Uani 1 1 d . . .
Cl2 Cl 0.78319(11) 0.05010(6) 0.11583(5) 0.02666(15) Uani 1 1 d . . .
Cl3 Cl 1.00700(9) 0.15071(6) 0.38063(4) 0.02128(15) Uani 1 1 d . . .
C1 C 0.7666(4) 0.2426(2) 0.17529(18) 0.0186(4) Uani 1 1 d . . .
H11 H 0.9259 0.2995 0.1585 0.022 Uiso 1 1 calc R . .
C2 C 0.7327(4) 0.2416(2) 0.30627(17) 0.0196(4) Uani 1 1 d . . .
H21 H 0.5757 0.1849 0.3234 0.023 Uiso 1 1 calc R . .
H22 H 0.7151 0.3481 0.3343 0.023 Uiso 1 1 calc 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 0.0204(3) 0.0246(3) 0.0214(3) 0.0041(2) -0.00382(19) 0.0048(2)
Cl2 0.0382(3) 0.0190(3) 0.0229(3) -0.0049(2) 0.0023(2) 0.0053(2)
Cl3 0.0194(3) 0.0216(3) 0.0223(3) 0.00419(19) -0.00515(19) 0.00218(19)
C1 0.0165(9) 0.0152(10) 0.0240(10) 0.0016(8) -0.0002(8) 0.0014(8)
C2 0.0179(10) 0.0191(10) 0.0215(10) -0.0005(8) -0.0021(8) 0.0034(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 110.12(14) . . ?
C2 C1 Cl1 107.38(14) . . ?
C2 C1 Cl2 112.26(14) . . ?
Cl2 C1 Cl1 109.31(11) . . ?
C1 C2 H21 109.6 . . ?
C1 C2 H22 109.6 . . ?
C2 C1 H11 109.3 . . ?
Cl1 C1 H11 109.3 . . ?
Cl2 C1 H11 109.3 . . ?
Cl3 C2 H21 109.6 . . ?
Cl3 C2 H22 109.6 . . ?
H21 C2 H22 108.2 . . ?
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 1.791(2) . ?
Cl2 C1 1.782(2) . ?
C1 C2 1.505(3) . ?
Cl3 C2 1.7902(19) . ?
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 -177.44(10) . . . . ?
Cl2 C1 C2 Cl3 62.39(17) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 6326
