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

data_7205400
_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   difmap
_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                   11.5520(10)
_cell_length_b                   8.0069(7)
_cell_length_c                   5.8733(4)
_cell_measurement_pressure       100
_cell_measurement_reflns_used    804
_cell_measurement_temperature    220.0(1)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      3.09
_cell_volume                     543.26(8)
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd, 2009)'
_computing_data_collection       'CrysAlisPro (Oxford Diffraction Ltd, 2009)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd, 2009)'
_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_pressure         100
_diffrn_ambient_temperature      220.0(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur E'
_diffrn_measurement_method       \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  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       4
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -4
_diffrn_reflns_number            1302
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_T_max  0.8632
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Correction for absorption was made using CrysAlisPro,
Oxford Diffraction Ltd. (2009)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_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          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.313
_refine_diff_density_min         -0.250
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     33
_refine_ls_number_reflns         515
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0544P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0837
_refine_ls_wR_factor_ref         0.0866
_reflns_number_gt                393
_reflns_number_total             515
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            C0CE00493F.TXT
_cod_data_source_block           111TCE_220K
_cod_database_code               7205400