Molecular association in low-temperature and high-pressure polymorphs of 1,1,1,2-tetrachloroethane
Bujak, Maciej; Katrusiak, Andrzej; CrystEngComm 12 (2010) 1263–; doi:10.1039/b918360d

data_7212022
_publ_section_title
;
 Molecular association in low-temperature and high-pressure polymorphs of
 1,1,1,2-tetrachloroethane
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1263
_journal_paper_doi               10.1039/b918360d
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C2 H2 Cl4'
_chemical_formula_sum            'C2 H2 Cl4'
_chemical_formula_weight         167.84
_chemical_name_common            1,1,1,2-tetrachloroethane
_chemical_name_systematic
;
1,1,1,2-tetrachloroethane
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.912(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.2760(8)
_cell_length_b                   5.59764(17)
_cell_length_c                   10.3599(4)
_cell_measurement_reflns_used    3399
_cell_measurement_temperature    195.0(1)
_cell_measurement_theta_max      26.27
_cell_measurement_theta_min      3.73
_cell_volume                     1214.58(8)
_computing_cell_refinement       'CrysAlisRED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlisRED (Oxford Diffraction, 2007)'
_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      195.0(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'KM-4 CCD'
_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  0.0200
_diffrn_reflns_av_sigmaI/netI    0.0128
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4591
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.77
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.802
_exptl_absorpt_correction_T_max  0.7145
_exptl_absorpt_correction_T_min  0.6139
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
Correction for absorption was made using CrysAlisRED
(Oxford Diffraction, 2007).
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.578
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       0.0062(11)
_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   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1076
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.553
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0383
_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^)+(0.0340P)^2^+3.5032P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0898
_refine_ls_wR_factor_ref         0.0940
_reflns_number_gt                927
_reflns_number_total             1076
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b918360d.txt
_cod_data_source_block           1112TCE_195K
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7212022