Energetics of conformational conversion between 1,1,2-trichloroethane polymorphs.
Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej; Chemical communications (Cambridge, England)  (2008) 4439–4441; doi:10.1039/b807372d

data_7103365
_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                94.77(3)
_cell_formula_units_Z            4
_cell_length_a                   4.9978(15)
_cell_length_b                   8.208(3)
_cell_length_c                   10.982(4)
_cell_measurement_reflns_used    4729
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      29.14
_cell_measurement_theta_min      3.10
_cell_volume                     448.9(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 0.440
_diffrn_measured_fraction_theta_max 0.440
_diffrn_measurement_device_type  'KM-4 CCD'
_diffrn_measurement_method       '\f- and \w-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  0.2060
_diffrn_reflns_av_sigmaI/netI    0.1210
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            2469
_diffrn_reflns_theta_full        25.20
_diffrn_reflns_theta_max         25.20
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.65
_exptl_absorpt_correction_T_min  0.60
_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 Pozna\'n; Katrusiak, A. (2004) Z. Kristallogr.
219, 461-467).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.974
_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          0.23
_exptl_crystal_size_rad          0.22
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.182
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     46
_refine_ls_number_reflns         353
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.162
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0419
_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/[\s^2^(Fo^2^)+(0.0683P)^2^+0.4707P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1137
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                337
_reflns_number_total             353
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b807372d.txt
_cod_data_source_block           112TCE_191GPa
_cod_database_code               7103365