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

data_7225383
_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      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_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                 111.75(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4194(9)
_cell_length_b                   11.2200(3)
_cell_length_c                   6.379(4)
_cell_measurement_pressure       1000000
_cell_measurement_reflns_used    2217
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      5.89
_cell_volume                     626.2(4)
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2012)'
_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         1000000
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.272
_diffrn_measured_fraction_theta_max 0.247
_diffrn_measurement_device_type  'KUMA KM-4 CCD'
_diffrn_measurement_method       '\f- and \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_Laue_measured_fraction_full 0.272
_diffrn_reflns_Laue_measured_fraction_max 0.247
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3483
_diffrn_reflns_point_group_measured_fraction_full 0.272
_diffrn_reflns_point_group_measured_fraction_max 0.247
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.395
_diffrn_reflns_theta_min         5.002
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.181
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_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    2.146
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       pillar
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.165
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.044
_refine_ls_extinction_coef       0.036(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     65
_refine_ls_number_reflns         350
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0451P)^2^+0.3029P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0745
_reflns_Friedel_coverage         0.000
_reflns_number_gt                324
_reflns_number_total             350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce01025c3.cif
_cod_data_source_block           PCE_II_295K_100GPa
_cod_depositor_comments
'Adding full bibliography for 7225378--7225383.cif.'
_cod_database_code               7225383
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.695
_shelx_estimated_absorpt_t_max   0.736