#------------------------------------------------------------------------------
#$Date: 2016-03-26 16:16:47 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180385 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/54/7205401.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_7205401
loop_
_publ_author_name
'Bujak, Maciej'
'Podsiadło, Marcin'
'Katrusiak, Andrzej'
_publ_section_title
;
 Crystalline gas of 1,1,1-trichloroethane
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              396
_journal_paper_doi               10.1039/c0ce00493f
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C2 H3 Cl3'
_chemical_formula_sum            'C2 H3 Cl3'
_chemical_formula_weight         133.39
_chemical_melting_point          242.8
_chemical_name_common            1,1,1-trichloroethane
_chemical_name_systematic
;
1,1,1-trichloroethane
;
_space_group_IT_number           62
_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_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            4
_cell_length_a                   11.266(2)
_cell_length_b                   7.748(8)
_cell_length_c                   5.7183(12)
_cell_measurement_pressure       750000
_cell_measurement_reflns_used    1471
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.01
_cell_measurement_theta_min      3.61
_cell_volume                     499.1(5)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction Ltd, 2009)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction Ltd, 2009)'
_computing_data_reduction
'CrysAlisRED (Oxford Diffraction Ltd, 2009); REDSHABS (Katrusiak, A., 2003)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL--97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL--97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS--97 (Sheldrick, 2008)'
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         750000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.443
_diffrn_measured_fraction_theta_max 0.443
_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  0.1432
_diffrn_reflns_av_sigmaI/netI    0.0507
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            2106
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.650
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_correction_T_min  0.239
_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    1.775
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.242
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       0.21(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.256
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         213
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.222
_refine_ls_R_factor_all          0.0628
_refine_ls_R_factor_gt           0.0586
_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)+(0.0203P)²+1.4299P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1141
_reflns_number_gt                203
_reflns_number_total             213
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0CE00493F.TXT
_cod_data_source_block           111TCE_0.75GPa
_cod_database_code               7205401
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.65244(16) 0.0641(5) 0.1905(3) 0.0551(18) Uani 1 1 d . . .
Cl2 Cl 0.6172(3) 0.2500 0.6184(4) 0.056(3) Uani 1 2 d S . .
C1 C 0.5861(7) 0.2500 0.3134(14) 0.037(4) Uani 1 2 d SU . .
C2 C 0.4523(9) 0.2500 0.2743(19) 0.045(4) Uani 1 2 d SDU . .
H1 H 0.439(8) 0.2500 0.109(4) 0.068 Uiso 1 2 d SD . .
H2 H 0.421(7) 0.146(6) 0.339(12) 0.068 Uiso 1 1 d 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
Cl1 0.0561(16) 0.052(6) 0.0575(13) -0.0151(15) 0.0024(7) 0.0111(15)
Cl2 0.081(2) 0.053(8) 0.0333(14) 0.000 -0.0049(10) 0.000
C1 0.038(5) 0.040(11) 0.032(4) 0.000 0.002(3) 0.000
C2 0.037(5) 0.040(11) 0.059(5) 0.000 -0.008(4) 0.000
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 111.1(4) . . ?
Cl1 C1 Cl1 109.1(5) 7_565 . ?
C2 C1 Cl2 109.8(7) . . ?
Cl1 C1 Cl2 107.8(3) . . ?
C1 C2 H1 108(6) . . ?
C1 C2 H2 108(5) . . ?
H1 C2 H2 109(5) . . ?
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 1.768(6) . ?
Cl2 C1 1.779(8) . ?
C1 C2 1.524(13) . ?
C2 H1 0.96(2) . ?
C2 H2 0.96(2) . ?
