Crystalline gas of 1,1,1-trichloroethane
Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej; CrystEngComm 13 (2011) 396–; doi:10.1039/c0ce00493f

data_7205403
_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                   10.914(2)
_cell_length_b                   7.414(6)
_cell_length_c                   5.5350(10)
_cell_measurement_pressure       2150000
_cell_measurement_reflns_used    1734
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      3.68
_cell_volume                     447.9(4)
_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         2150000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.462
_diffrn_measured_fraction_theta_max 0.462
_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  0.0993
_diffrn_reflns_av_sigmaI/netI    0.0363
_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            1996
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         4.13
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.839
_exptl_absorpt_correction_T_max  0.645
_exptl_absorpt_correction_T_min  0.237
_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    1.978
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.381
_refine_diff_density_rms         0.093
_refine_ls_extinction_coef       0.002(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     34
_refine_ls_number_reflns         199
_refine_ls_number_restraints     17
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0576
_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^)+(0.0650P)^2^+1.6750P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1222
_refine_ls_wR_factor_ref         0.1248
_reflns_number_gt                193
_reflns_number_total             199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0CE00493F.TXT
_cod_data_source_block           111TCE_2.15GPa
_cod_database_code               7205403