#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:34:54 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185274 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/53/7225379.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7225379
loop_
_publ_author_name
'Bujak, Maciej'
'Podsiadło, Marcin'
'Katrusiak, Andrzej'
_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       'φ- and ω-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/[σ²(Fo²)+(0.1913P)²+2.5395P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.434
_shelx_estimated_absorpt_t_max   0.634
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
C1 C 0.041(7) 0.2500 -0.146(7) 0.149(12) Uani 1 2 d S TU P
Cl1 Cl 0.0465(10) 0.3859(6) -0.3318(10) 0.147(6) Uani 1 1 d . U .
Cl2 Cl -0.057(2) 0.2500 0.0703(14) 0.177(9) Uani 1 2 d S TU P
C2 C 0.187(8) 0.2500 -0.087(7) 0.167(14) Uani 1 2 d S TU P
H1 H 0.2430 0.2500 -0.2178 0.200 Uiso 1 2 calc R U P
Cl3 Cl 0.2063(12) 0.1110(6) 0.0823(10) 0.143(5) Uani 1 1 d . U .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.139(19) 0.145(16) 0.162(16) 0.000 -0.006(14) 0.000
Cl1 0.15(2) 0.147(8) 0.142(5) 0.058(4) -0.029(5) 0.000(3)
Cl2 0.20(3) 0.214(15) 0.121(5) 0.000 0.046(7) 0.000
C2 0.160(19) 0.168(18) 0.172(18) 0.000 -0.024(15) 0.000
Cl3 0.148(19) 0.117(7) 0.165(5) 0.043(3) -0.024(5) 0.026(3)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C2 C1 Cl2 114(4) . .
C2 C1 Cl1 97(3) . 7_565
Cl2 C1 Cl1 119(2) . 7_565
C2 C1 Cl1 97(3) . .
Cl2 C1 Cl1 119(2) . .
Cl1 C1 Cl1 106(2) 7_565 .
C1 C2 Cl3 104(3) . 7_565
C1 C2 Cl3 104(3) . .
Cl3 C2 Cl3 112(2) 7_565 .
C1 C2 H1 112.4 . .
Cl3 C2 H1 112.4 7_565 .
Cl3 C2 H1 112.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.53(7) .
C1 Cl2 1.65(6) .
C1 Cl1 1.87(3) 7_565
C1 Cl1 1.87(3) .
C2 Cl3 1.85(2) 7_565
C2 Cl3 1.85(2) .
C2 H1 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Cl2 C1 C2 Cl3 -58.4(17) . 7_565
Cl1 C1 C2 Cl3 175.3(14) 7_565 7_565
Cl1 C1 C2 Cl3 68(3) . 7_565
Cl2 C1 C2 Cl3 58.4(17) . .
Cl1 C1 C2 Cl3 -68(3) 7_565 .
Cl1 C1 C2 Cl3 -175.3(14) . .
