Halogen and hydrogen bonds in compressed pentachloroethane
Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej; CrystEngComm 18 (2016) 5393–; doi:10.1039/C6CE01025C

data_7225379
_publ_section_title
;
 Halogen and hydrogen bonds in compressed pentachloroethane
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              5393
_journal_paper_doi               10.1039/C6CE01025C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C2 H Cl5'
_chemical_formula_sum            'C2 H Cl5'
_chemical_formula_weight         202.28
_chemical_melting_point          244.37
_chemical_name_systematic        pentachloroethane
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_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-2014/7
_audit_update_record
;
2016-04-29 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.210(7)
_cell_length_b                   11.039(3)
_cell_length_c                   6.0415(9)
_cell_measurement_pressure       450000
_cell_measurement_reflns_used    1263
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      24.11
_cell_measurement_theta_min      3.84
_cell_volume                     680.9(5)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_collection       'CrysAlisCCD (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2012)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         450000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.301
_diffrn_measured_fraction_theta_max 0.265
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_Laue_measured_fraction_full 0.301
_diffrn_reflns_Laue_measured_fraction_max 0.265
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_number            2374
_diffrn_reflns_point_group_measured_fraction_full 0.301
_diffrn_reflns_point_group_measured_fraction_max 0.265
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.017
_diffrn_reflns_theta_min         3.845
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.005
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Correction for absorption was made using CrysAlisPro,
Agilent Technologies, 2012.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       disc
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.327
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         208
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.090
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0997
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1913P)^2^+2.5395P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3005
_refine_ls_wR_factor_ref         0.3193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                157
_reflns_number_total             208
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01025c3.cif
_cod_data_source_block           PCE_I_295K_045GPa
_cod_depositor_comments
'Adding full bibliography for 7225378--7225383.cif.'
_cod_database_code               7225379
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.434
_shelx_estimated_absorpt_t_max   0.634