# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HCE_305K_01MPa
_database_code_depnum_ccdc_archive 'CCDC 1582515'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;


# CHEMICAL DATA 


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Hexachloroethane 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 Cl6'
_chemical_formula_sum            'C2 Cl6'
_chemical_formula_weight         236.72

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA


_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   11.5785(4)
_cell_length_b                   10.1983(4)
_cell_length_c                   6.3875(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     754.24(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    305.0(1)
_cell_measurement_reflns_used    2586
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      29.35

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    2.170
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd., 2010
;

_exptl_special_details           
;
Data were collected at ambient pressure (100 kPa) and 305.0(1) K.
;


# EXPERIMENTAL DATA 


_diffrn_ambient_temperature      305.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5691
_diffrn_reflns_av_R_equivalents  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0136
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.64
_diffrn_reflns_theta_max         28.98
_reflns_number_total             1034
_reflns_number_gt                746
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction Ltd., 2010)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008, 2015)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008, 2015)'


# REFINEMENT DATA 


_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0635P)²+0.0652P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1034
_refine_ls_number_parameters     43
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0487
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.132
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1112(3) 0.2500 0.2147(6) 0.0537(7) Uani 1 2 d SU . .
C2 C 0.1401(3) 0.2500 -0.0229(6) 0.0581(8) Uani 1 2 d SU . .
Cl1 Cl 0.24122(8) 0.2500 0.36057(16) 0.0679(3) Uani 1 2 d SU . .
Cl2 Cl 0.03015(6) 0.39217(7) 0.27443(11) 0.0703(3) Uani 1 1 d U . .
Cl3 Cl 0.00945(9) 0.2500 -0.16533(16) 0.0726(3) Uani 1 2 d SU . .
Cl4 Cl 0.22176(7) 0.39179(7) -0.08130(13) 0.0801(3) 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 0.0509(16) 0.0458(14) 0.0642(19) 0.000 -0.0020(13) 0.000
C2 0.0613(18) 0.0472(16) 0.066(2) 0.000 0.0004(14) 0.000
Cl1 0.0589(5) 0.0763(7) 0.0684(6) 0.000 -0.0192(4) 0.000
Cl2 0.0724(5) 0.0579(4) 0.0806(5) -0.0174(3) 0.0054(3) 0.0174(3)
Cl3 0.0797(6) 0.0768(7) 0.0612(6) 0.000 -0.0233(4) 0.000
Cl4 0.0894(5) 0.0648(5) 0.0862(6) 0.0166(4) 0.0156(4) -0.0229(3)


# MOLECULAR GEOMETRY


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.554(5) . ?
C1 Cl2 1.7689(19) 7_565 ?
C1 Cl2 1.7689(19) . ?
C1 Cl1 1.770(3) . ?
C2 Cl3 1.765(3) . ?
C2 Cl4 1.7677(19) . ?
C2 Cl4 1.7677(19) 7_565 ?

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
_geom_angle_publ_flag
C2 C1 Cl2 108.95(16) . 7_565 ?
C2 C1 Cl2 108.95(16) . . ?
Cl2 C1 Cl2 110.10(18) 7_565 . ?
C2 C1 Cl1 109.3(2) . . ?
Cl2 C1 Cl1 109.74(13) 7_565 . ?
Cl2 C1 Cl1 109.74(13) . . ?
C1 C2 Cl3 108.6(2) . . ?
C1 C2 Cl4 108.73(17) . . ?
Cl3 C2 Cl4 110.47(14) . . ?
C1 C2 Cl4 108.73(17) . 7_565 ?
Cl3 C2 Cl4 110.47(14) . 7_565 ?
Cl4 C2 Cl4 109.78(18) . 7_565 ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 C1 C2 Cl3 60.06(14) 7_565 . . . ?
Cl2 C1 C2 Cl3 -60.06(14) . . . . ?
Cl1 C1 C2 Cl3 180.0 . . . . ?
Cl2 C1 C2 Cl4 -179.68(12) 7_565 . . . ?
Cl2 C1 C2 Cl4 60.2(3) . . . . ?
Cl1 C1 C2 Cl4 -59.75(15) . . . . ?
Cl2 C1 C2 Cl4 -60.2(3) 7_565 . . 7_565 ?
Cl2 C1 C2 Cl4 179.68(12) . . . 7_565 ?
Cl1 C1 C2 Cl4 59.75(15) . . . 7_565 ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.98
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.448
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.064
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HCE_85K_01MPa
_database_code_depnum_ccdc_archive 'CCDC 1582518'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;


# CHEMICAL DATA 


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Hexachloroethane
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 Cl6'
_chemical_formula_sum            'C2 Cl6'
_chemical_formula_weight         236.72

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA


_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   11.2102(3)
_cell_length_b                   10.0001(3)
_cell_length_c                   6.33101(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     709.73(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    85.0(5)
_cell_measurement_reflns_used    4116
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      29.51

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.215
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    2.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd., 2010
;

_exptl_special_details           
;
Data were collected at ambient pressure (100 kPa) and 305.0(1) K.
;


# EXPERIMENTAL DATA 


_diffrn_ambient_temperature      85.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5304
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0075
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.70
_diffrn_reflns_theta_max         28.99
_reflns_number_total             977
_reflns_number_gt                900
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction Ltd., 2010)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008, 2015)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008, 2015)'


# REFINEMENT DATA 


_refine_special_details          
; 
 Refinement of F\^2\^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F\^2\^, conventional R-factors R are based 
 on F, with F set to zero for negative F\^2\^. The threshold expression of 
 F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F\^2\^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.0146P)\^2\^+0.1719P] where
 P=(Fo\^2\^+2Fc\^2\^)/
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0037(4)
_refine_ls_extinction_expression 
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4
_refine_ls_number_reflns         977
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0144
_refine_ls_R_factor_gt           0.0122
_refine_ls_wR_factor_ref         0.0318
_refine_ls_wR_factor_gt          0.0314
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.10921(11) 0.2500 0.21410(19) 0.0107(2) Uani 1 2 d S . .
C2 C 0.14171(11) 0.2500 -0.0276(2) 0.0117(2) Uani 1 2 d S . .
Cl1 Cl 0.24126(3) 0.2500 0.36594(5) 0.01421(8) Uani 1 2 d S . .
Cl2 Cl 0.02543(2) 0.39448(2) 0.27423(4) 0.01467(7) Uani 1 1 d . . .
Cl3 Cl 0.00898(3) 0.2500 -0.17927(5) 0.01557(8) Uani 1 2 d S . .
Cl4 Cl 0.22592(2) 0.39401(2) -0.08928(4) 0.01632(7) Uani 1 1 d . . .

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 0.0101(6) 0.0099(5) 0.0122(6) 0.000 0.0001(4) 0.000
C2 0.0123(6) 0.0099(5) 0.0129(5) 0.000 0.0005(5) 0.000
Cl1 0.01182(14) 0.01712(16) 0.01369(15) 0.000 -0.00326(11) 0.000
Cl2 0.01477(12) 0.01218(12) 0.01705(11) -0.00278(8) 0.00122(8) 0.00360(8)
Cl3 0.01608(15) 0.01700(15) 0.01363(15) 0.000 -0.00479(11) 0.000
Cl4 0.01864(13) 0.01387(12) 0.01644(12) 0.00291(8) 0.00234(8) -0.00493(8)


# MOLECULAR GEOMETRY


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.5732(18) . ?
C1 Cl2 1.7648(8) 7_565 ?
C1 Cl2 1.7648(8) . ?
C1 Cl1 1.7650(13) . ?
C2 Cl4 1.7657(8) . ?
C2 Cl4 1.7657(8) 7_565 ?
C2 Cl3 1.7707(13) . ?

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
_geom_angle_publ_flag
C2 C1 Cl2 109.46(5) . 7_565 ?
C2 C1 Cl2 109.46(5) . . ?
Cl2 C1 Cl2 109.91(7) 7_565 . ?
C2 C1 Cl1 109.61(9) . . ?
Cl2 C1 Cl1 109.20(5) 7_565 . ?
Cl2 C1 Cl1 109.20(5) . . ?
C1 C2 Cl4 109.81(5) . . ?
C1 C2 Cl4 109.81(5) . 7_565 ?
Cl4 C2 Cl4 109.30(7) . 7_565 ?
C1 C2 Cl3 109.44(8) . . ?
Cl4 C2 Cl3 109.23(5) . . ?
Cl4 C2 Cl3 109.23(5) 7_565 . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 C1 C2 Cl4 -179.85(5) 7_565 . . . ?
Cl2 C1 C2 Cl4 59.64(9) . . . . ?
Cl1 C1 C2 Cl4 -60.10(5) . . . . ?
Cl2 C1 C2 Cl4 -59.64(9) 7_565 . . 7_565 ?
Cl2 C1 C2 Cl4 179.85(5) . . . 7_565 ?
Cl1 C1 C2 Cl4 60.10(5) . . . 7_565 ?
Cl2 C1 C2 Cl3 60.26(5) 7_565 . . . ?
Cl2 C1 C2 Cl3 -60.26(5) . . . . ?
Cl1 C1 C2 Cl3 180.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        28.99
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.436
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.041
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HCE_295K_319GPa
_database_code_depnum_ccdc_archive 'CCDC 1582520'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;


# CHEMICAL DATA 


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Hexachloroethane 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 Cl6'
_chemical_formula_sum            'C2 Cl6'
_chemical_formula_weight         236.72

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA


_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   10.618(3)
_cell_length_b                   9.5461(3)
_cell_length_c                   5.9958(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     607.74(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2381
_cell_measurement_theta_min      3.88
_cell_measurement_theta_max      27.77

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.587
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.188
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Rigaku Oxford Diffraction, 2015
;

_exptl_special_details           
;
Data were collected at room temperature (295(2) K) and pressure of 3.19(2) GPa
(3190000 kPa). Pressure was determined by monitoring the shift of
the ruby R1-fluorescence line.
;


# EXPERIMENTAL DATA 

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         3190000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur Eos'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3939
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0150
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.90
_diffrn_reflns_theta_max         28.32
_reflns_number_total             337
_reflns_number_gt                295
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlis Pro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008, 2015)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008, 2015)'


# REFINEMENT DATA 


_refine_special_details          
; 
 Refinement of F\^2\^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F\^2\^, conventional R-factors R are based 
 on F, with F set to zero for negative F\^2\^. The threshold expression of 
 F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F\^2\^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The diamond-anvil cell (DAC) imposes severe restrictions on which reflections
 can be collected, resulting in a low data:parameter ratio. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.0385P)\^2\^+0.0303P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.026(2)
_refine_ls_extinction_expression 
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4
_refine_ls_number_reflns         337
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0201
_refine_ls_wR_factor_ref         0.0601
_refine_ls_wR_factor_gt          0.0566
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1067(7) 0.2500 0.2177(4) 0.013(3) Uani 1 2 d S . .
C2 C 0.1436(7) 0.2500 -0.0340(4) 0.014(3) Uani 1 2 d S . .
Cl1 Cl 0.24373(16) 0.2500 0.38151(12) 0.0193(10) Uani 1 2 d S . .
Cl2 Cl 0.01792(12) 0.40101(6) 0.27620(9) 0.0211(8) Uani 1 1 d . . .
Cl3 Cl 0.00368(17) 0.2500 -0.19565(12) 0.0208(11) Uani 1 2 d S . .
Cl4 Cl 0.23250(12) 0.40005(7) -0.09476(9) 0.0215(8) Uani 1 1 d . . .

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 0.012(11) 0.0120(12) 0.0162(15) 0.000 0.000(2) 0.000
C2 0.013(11) 0.0119(13) 0.0178(15) 0.000 -0.003(2) 0.000
Cl1 0.018(3) 0.0224(4) 0.0171(5) 0.000 -0.0051(5) 0.000
Cl2 0.026(2) 0.0154(4) 0.0218(4) -0.00379(18) 0.0013(4) 0.0060(4)
Cl3 0.022(3) 0.0234(5) 0.0168(5) 0.000 -0.0055(5) 0.000
Cl4 0.026(2) 0.0172(3) 0.0209(4) 0.00335(17) 0.0033(3) -0.0065(4)


# MOLECULAR GEOMETRY


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.559(5) . ?
C1 Cl1 1.755(7) . ?
C1 Cl2 1.758(4) 7_565 ?
C1 Cl2 1.758(4) . ?
C2 Cl4 1.753(4) . ?
C2 Cl4 1.753(4) 7_565 ?
C2 Cl3 1.774(7) . ?

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
_geom_angle_publ_flag
C2 C1 Cl1 109.5(5) . . ?
C2 C1 Cl2 109.15(19) . 7_565 ?
Cl1 C1 Cl2 109.44(14) . 7_565 ?
C2 C1 Cl2 109.15(19) . . ?
Cl1 C1 Cl2 109.44(14) . . ?
Cl2 C1 Cl2 110.2(4) 7_565 . ?
C1 C2 Cl4 109.6(2) . . ?
C1 C2 Cl4 109.6(2) . 7_565 ?
Cl4 C2 Cl4 109.6(4) . 7_565 ?
C1 C2 Cl3 108.5(5) . . ?
Cl4 C2 Cl3 109.71(14) . . ?
Cl4 C2 Cl3 109.71(14) 7_565 . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 C1 C2 Cl4 -60.2(3) . . . . ?
Cl2 C1 C2 Cl4 -179.9(3) 7_565 . . . ?
Cl2 C1 C2 Cl4 59.6(5) . . . . ?
Cl1 C1 C2 Cl4 60.2(3) . . . 7_565 ?
Cl2 C1 C2 Cl4 -59.6(5) 7_565 . . 7_565 ?
Cl2 C1 C2 Cl4 179.9(3) . . . 7_565 ?
Cl1 C1 C2 Cl3 180.0 . . . . ?
Cl2 C1 C2 Cl3 60.2(3) 7_565 . . . ?
Cl2 C1 C2 Cl3 -60.2(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.422
_diffrn_reflns_theta_full        28.32
_diffrn_measured_fraction_theta_full 0.422
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.061


_vrf_PLAT029_HCE_295K_319GPa     
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.422 Note  

RESPONSE: This is the 'typical high-pressure crystallography warning'. 
    A single crystal of HCE, in a form of plate, was loaded and pressurized in
 a diamond-anvil cell (DAC). 
   The DAC imposes severe restrictions on which reflections can be
 collected, resulting in incomplete data set and, as a result, in a low
 data:parameter ratio and low-bond precision. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HCE_295K_402GPa
_database_code_depnum_ccdc_archive 'CCDC 1582521'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;


# CHEMICAL DATA 


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Hexachloroethane 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 Cl6'
_chemical_formula_sum            'C2 Cl6'
_chemical_formula_weight         236.72

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA


_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   10.502(3)
_cell_length_b                   9.4708(3)
_cell_length_c                   5.93353(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     590.16(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    2275
_cell_measurement_theta_min      3.92
_cell_measurement_theta_max      28.40

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.664
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    2.773
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Rigaku Oxford Diffraction, 2015
;

_exptl_special_details           
;
Data were collected at room temperature (295(2) K) and pressure of 4.02(2) GPa
(4020000 kPa). Pressure was determined by monitoring the shift of
the ruby R1-fluorescence line.
;


# EXPERIMENTAL DATA 


_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         4020000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur Eos'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3771
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.94
_diffrn_reflns_theta_max         28.58
_reflns_number_total             292
_reflns_number_gt                260
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlis Pro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008, 2015)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008, 2015)'


# REFINEMENT DATA 

_refine_special_details          
; 
 Refinement of F\^2\^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F\^2\^, conventional R-factors R are based 
 on F, with F set to zero for negative F\^2\^. The threshold expression of 
 F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F\^2\^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The diamond-anvil cell (DAC) imposes severe restrictions on which reflections
 can be collected, resulting in a low data:parameter ratio. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; 
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.0172P)\^2\^+0.2914P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0209(13)
_refine_ls_extinction_expression 
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4
_refine_ls_number_reflns         292
_refine_ls_number_parameters     44
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0190
_refine_ls_wR_factor_ref         0.0434
_refine_ls_wR_factor_gt          0.0406
_refine_ls_goodness_of_fit_ref   1.213
_refine_ls_restrained_S_all      1.200
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1053(9) 0.2500 0.2183(4) 0.018(4) Uani 1 2 d SU . .
C2 C 0.1443(8) 0.2500 -0.0361(5) 0.014(4) Uani 1 2 d S . .
Cl1 Cl 0.2442(2) 0.2500 0.38403(12) 0.0216(11) Uani 1 2 d S . .
Cl2 Cl 0.01637(14) 0.40230(5) 0.27552(8) 0.0205(9) Uani 1 1 d . . .
Cl3 Cl 0.0032(2) 0.2500 -0.19933(12) 0.0202(13) Uani 1 2 d S . .
Cl4 Cl 0.23409(14) 0.40132(6) -0.09598(8) 0.0225(8) Uani 1 1 d . . .

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 0.032(13) 0.0083(12) 0.0142(14) 0.000 -0.001(2) 0.000
C2 0.019(13) 0.0105(12) 0.0133(14) 0.000 0.003(2) 0.000
Cl1 0.031(3) 0.0197(4) 0.0147(4) 0.000 -0.0040(6) 0.000
Cl2 0.028(3) 0.0136(3) 0.0197(3) -0.00333(18) 0.0016(4) 0.0053(5)
Cl3 0.025(4) 0.0205(4) 0.0148(4) 0.000 -0.0044(5) 0.000
Cl4 0.035(3) 0.0147(3) 0.0181(3) 0.00269(16) 0.0023(4) -0.0060(5)


# MOLECULAR GEOMETRY


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 0.000(19) 7_565 ?
C1 C2 1.564(5) . ?
C1 C2 1.564(5) 7_565 ?
C1 Cl2 1.752(5) 7_565 ?
C1 Cl2 1.752(5) . ?
C1 Cl1 1.759(8) . ?
C2 C2 0.000(18) 7_565 ?
C2 C1 1.564(5) 7_565 ?
C2 Cl4 1.752(5) . ?
C2 Cl4 1.752(5) 7_565 ?
C2 Cl3 1.770(8) . ?
Cl1 C1 1.759(8) 7_565 ?
Cl2 C1 1.752(5) 7_565 ?
Cl3 C2 1.770(8) 7_565 ?
Cl4 C2 1.752(5) 7_565 ?

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
_geom_angle_publ_flag
C1 C1 C2 0(10) 7_565 . ?
C1 C1 C2 0(10) 7_565 7_565 ?
C2 C1 C2 0.00(5) . 7_565 ?
C1 C1 Cl2 0(10) 7_565 7_565 ?
C2 C1 Cl2 109.1(2) . 7_565 ?
C2 C1 Cl2 109.1(2) 7_565 7_565 ?
C1 C1 Cl2 0(10) 7_565 . ?
C2 C1 Cl2 109.1(2) . . ?
C2 C1 Cl2 109.1(2) 7_565 . ?
Cl2 C1 Cl2 110.9(5) 7_565 . ?
C1 C1 Cl1 0(10) 7_565 . ?
C2 C1 Cl1 108.8(6) . . ?
C2 C1 Cl1 108.8(6) 7_565 . ?
Cl2 C1 Cl1 109.51(16) 7_565 . ?
Cl2 C1 Cl1 109.51(16) . . ?
C2 C2 C1 0(10) 7_565 7_565 ?
C2 C2 C1 0(10) 7_565 . ?
C1 C2 C1 0.0(7) 7_565 . ?
C2 C2 Cl4 0(10) 7_565 . ?
C1 C2 Cl4 109.7(2) 7_565 . ?
C1 C2 Cl4 109.7(2) . . ?
C2 C2 Cl4 0(10) 7_565 7_565 ?
C1 C2 Cl4 109.7(2) 7_565 7_565 ?
C1 C2 Cl4 109.7(2) . 7_565 ?
Cl4 C2 Cl4 109.8(4) . 7_565 ?
C2 C2 Cl3 0(10) 7_565 . ?
C1 C2 Cl3 108.0(6) 7_565 . ?
C1 C2 Cl3 108.0(6) . . ?
Cl4 C2 Cl3 109.85(16) . . ?
Cl4 C2 Cl3 109.85(16) 7_565 . ?
C1 Cl1 C1 0.0(3) 7_565 . ?
C1 Cl2 C1 0.00(17) 7_565 . ?
C2 Cl3 C2 0.0(3) 7_565 . ?
C2 Cl4 C2 0.0(5) 7_565 . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C2 0.0 7_565 . . 7_565 ?
Cl2 C1 C2 C2 0.00(14) 7_565 . . 7_565 ?
Cl2 C1 C2 C2 0.00(9) . . . 7_565 ?
Cl1 C1 C2 C2 0(100) . . . 7_565 ?
C2 C1 C2 C1 0(100) 7_565 . . 7_565 ?
Cl2 C1 C2 C1 0(100) 7_565 . . 7_565 ?
Cl2 C1 C2 C1 0(100) . . . 7_565 ?
Cl1 C1 C2 C1 0(69) . . . 7_565 ?
C1 C1 C2 Cl4 0.0(3) 7_565 . . . ?
C2 C1 C2 Cl4 0(100) 7_565 . . . ?
Cl2 C1 C2 Cl4 -179.7(4) 7_565 . . . ?
Cl2 C1 C2 Cl4 59.1(6) . . . . ?
Cl1 C1 C2 Cl4 -60.3(4) . . . . ?
C1 C1 C2 Cl4 0.0(3) 7_565 . . 7_565 ?
C2 C1 C2 Cl4 0(100) 7_565 . . 7_565 ?
Cl2 C1 C2 Cl4 -59.1(6) 7_565 . . 7_565 ?
Cl2 C1 C2 Cl4 179.7(4) . . . 7_565 ?
Cl1 C1 C2 Cl4 60.3(4) . . . 7_565 ?
C1 C1 C2 Cl3 0(100) 7_565 . . . ?
C2 C1 C2 Cl3 0(31) 7_565 . . . ?
Cl2 C1 C2 Cl3 60.6(4) 7_565 . . . ?
Cl2 C1 C2 Cl3 -60.6(4) . . . . ?
Cl1 C1 C2 Cl3 180.0 . . . . ?
C2 C1 Cl1 C1 0(100) . . . 7_565 ?
C2 C1 Cl1 C1 0(100) 7_565 . . 7_565 ?
Cl2 C1 Cl1 C1 0(100) 7_565 . . 7_565 ?
Cl2 C1 Cl1 C1 0(88) . . . 7_565 ?
C2 C1 Cl2 C1 0(57) . . . 7_565 ?
C2 C1 Cl2 C1 0(57) 7_565 . . 7_565 ?
Cl2 C1 Cl2 C1 0(100) 7_565 . . 7_565 ?
Cl1 C1 Cl2 C1 0(28) . . . 7_565 ?
C1 C2 Cl3 C2 0(100) 7_565 . . 7_565 ?
C1 C2 Cl3 C2 0(100) . . . 7_565 ?
Cl4 C2 Cl3 C2 0(74) . . . 7_565 ?
Cl4 C2 Cl3 C2 0(46) 7_565 . . 7_565 ?
C1 C2 Cl4 C2 0(69) 7_565 . . 7_565 ?
C1 C2 Cl4 C2 0(69) . . . 7_565 ?
Cl4 C2 Cl4 C2 0(16) 7_565 . . 7_565 ?
Cl3 C2 Cl4 C2 0(100) . . . 7_565 ?

_diffrn_measured_fraction_theta_max 0.368
_diffrn_reflns_theta_full        28.58
_diffrn_measured_fraction_theta_full 0.368
_refine_diff_density_max         0.251
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.058

_vrf_PLAT029_HCE_295K_402GPa     
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.368 Note    

RESPONSE: The generated Alerts are the 'typical high-pressure
 crystallography warnings'. 
    A single crystal of HCE, in a form of plate, was loaded and pressurized in
 a diamond-anvil cell (DAC). 
   The DAC imposes severe restrictions on which reflections can be
 collected, resulting in incomplete data set and, as a result, in a low
 data:parameter ratio and low-bond precision. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HCE_295K_160GPa
_database_code_depnum_ccdc_archive 'CCDC 1582519'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;


# CHEMICAL DATA 


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Hexachloroethane 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 Cl6'
_chemical_formula_sum            'C2 Cl6'
_chemical_formula_weight         236.72

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA


_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   10.864(16)
_cell_length_b                   9.7573(12)
_cell_length_c                   6.1183(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     648.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    615
_cell_measurement_theta_min      3.79
_cell_measurement_theta_max      19.79

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.455
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Rigaku Oxford Diffraction, 2015
;

_exptl_special_details           
;
Data were collected at room temperature (295(2) K) and pressure of 1.60(2) GPa
(1600000 kPa). Pressure was determined by monitoring the shift of
the ruby R1-fluorescence line.
;


# EXPERIMENTAL DATA 


_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         1600000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur Eos'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4071
_diffrn_reflns_av_R_equivalents  0.2667
_diffrn_reflns_av_sigmaI/netI    0.1107
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.82
_diffrn_reflns_theta_max         28.14
_reflns_number_total             270
_reflns_number_gt                136
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlis Pro (Rigaku Oxford Diffraction, 2015)'
_computing_cell_refinement       'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_data_reduction        'CrysAlisPro (Rigaku Oxford Diffraction, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008, 2015)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008, 2015)'


# REFINEMENT DATA 


_refine_special_details          
; 
 Refinement of F\^2\^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F\^2\^, conventional R-factors R are based 
 on F, with F set to zero for negative F\^2\^. The threshold expression of 
 F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F\^2\^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 

 The diamond-anvil cell (DAC) imposes severe restrictions on which reflections
 can be collected, resulting in a low data:parameter ratio. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.1053P)\^2\^+0.0000P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         270
_refine_ls_number_parameters     43
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1526
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.2183
_refine_ls_wR_factor_gt          0.1610
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      0.985
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1073(14) 0.2500 0.214(2) 0.030(5) Uani 1 2 d SDU . .
C2 C 0.1419(14) 0.2500 -0.027(2) 0.036(6) Uani 1 2 d SDU . .
Cl1 Cl 0.2420(12) 0.2500 0.3745(7) 0.060(8) Uani 1 2 d SDU . .
Cl2 Cl 0.0200(8) 0.3977(3) 0.2778(5) 0.064(7) Uani 1 1 d DU . .
Cl3 Cl 0.0058(13) 0.2500 -0.1882(6) 0.067(7) Uani 1 2 d SDU . .
Cl4 Cl 0.2303(9) 0.3971(3) -0.0934(5) 0.064(8) Uani 1 1 d D . .

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 0.032(13) 0.028(6) 0.028(6) 0.000 -0.006(9) 0.000
C2 0.037(13) 0.029(6) 0.041(7) 0.000 -0.003(9) 0.000
Cl1 0.09(3) 0.046(2) 0.043(2) 0.000 -0.017(6) 0.000
Cl2 0.11(2) 0.0335(16) 0.0491(19) -0.0098(11) 0.005(4) 0.001(3)
Cl3 0.12(2) 0.043(2) 0.036(2) 0.000 -0.011(5) 0.000
Cl4 0.10(2) 0.0395(17) 0.047(2) 0.0058(12) 0.001(4) -0.009(3)


# MOLECULAR GEOMETRY


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C1 0.00(4) 7_565 ?
C1 C2 1.52(2) . ?
C1 C2 1.52(2) 7_565 ?
C1 Cl1 1.764(13) . ?
C1 Cl2 1.769(9) 7_565 ?
C1 Cl2 1.769(9) . ?
C2 C2 0.00(4) 7_565 ?
C2 C1 1.52(2) 7_565 ?
C2 Cl4 1.775(10) . ?
C2 Cl4 1.775(10) 7_565 ?
C2 Cl3 1.777(13) . ?
Cl1 C1 1.764(13) 7_565 ?
Cl2 C1 1.769(9) 7_565 ?
Cl3 C2 1.777(13) 7_565 ?
Cl4 C2 1.775(10) 7_565 ?

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
_geom_angle_publ_flag
C1 C1 C2 0(10) 7_565 . ?
C1 C1 C2 0(10) 7_565 7_565 ?
C2 C1 C2 0.0(3) . 7_565 ?
C1 C1 Cl1 0(10) 7_565 . ?
C2 C1 Cl1 109.6(10) . . ?
C2 C1 Cl1 109.6(10) 7_565 . ?
C1 C1 Cl2 0(10) 7_565 7_565 ?
C2 C1 Cl2 110.3(6) . 7_565 ?
C2 C1 Cl2 110.3(6) 7_565 7_565 ?
Cl1 C1 Cl2 108.7(6) . 7_565 ?
C1 C1 Cl2 0(10) 7_565 . ?
C2 C1 Cl2 110.3(6) . . ?
C2 C1 Cl2 110.3(6) 7_565 . ?
Cl1 C1 Cl2 108.7(6) . . ?
Cl2 C1 Cl2 109.1(9) 7_565 . ?
C2 C2 C1 0(10) 7_565 7_565 ?
C2 C2 C1 0(10) 7_565 . ?
C1 C2 C1 0.0(11) 7_565 . ?
C2 C2 Cl4 0(10) 7_565 . ?
C1 C2 Cl4 110.9(6) 7_565 . ?
C1 C2 Cl4 110.9(6) . . ?
C2 C2 Cl4 0(10) 7_565 7_565 ?
C1 C2 Cl4 110.9(6) 7_565 7_565 ?
C1 C2 Cl4 110.9(6) . 7_565 ?
Cl4 C2 Cl4 108.0(9) . 7_565 ?
C2 C2 Cl3 0(10) 7_565 . ?
C1 C2 Cl3 109.4(10) 7_565 . ?
C1 C2 Cl3 109.4(10) . . ?
Cl4 C2 Cl3 108.8(6) . . ?
Cl4 C2 Cl3 108.8(6) 7_565 . ?
C1 Cl1 C1 0.0(6) 7_565 . ?
C1 Cl2 C1 0.0(9) 7_565 . ?
C2 Cl3 C2 0.0(9) 7_565 . ?
C2 Cl4 C2 0.0(13) 7_565 . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 C1 C2 C2 0.0 7_565 . . 7_565 ?
Cl1 C1 C2 C2 0.0 . . . 7_565 ?
Cl2 C1 C2 C2 0.00(18) 7_565 . . 7_565 ?
Cl2 C1 C2 C2 0.00(18) . . . 7_565 ?
C2 C1 C2 C1 0(100) 7_565 . . 7_565 ?
Cl1 C1 C2 C1 0(100) . . . 7_565 ?
Cl2 C1 C2 C1 0(100) 7_565 . . 7_565 ?
Cl2 C1 C2 C1 0(100) . . . 7_565 ?
C1 C1 C2 Cl4 0.0(18) 7_565 . . . ?
C2 C1 C2 Cl4 0(100) 7_565 . . . ?
Cl1 C1 C2 Cl4 -59.9(6) . . . . ?
Cl2 C1 C2 Cl4 -179.6(6) 7_565 . . . ?
Cl2 C1 C2 Cl4 59.7(11) . . . . ?
C1 C1 C2 Cl4 0.0(17) 7_565 . . 7_565 ?
C2 C1 C2 Cl4 0(100) 7_565 . . 7_565 ?
Cl1 C1 C2 Cl4 59.9(6) . . . 7_565 ?
Cl2 C1 C2 Cl4 -59.7(11) 7_565 . . 7_565 ?
Cl2 C1 C2 Cl4 179.6(6) . . . 7_565 ?
C1 C1 C2 Cl3 0(100) 7_565 . . . ?
C2 C1 C2 Cl3 0.000(2) 7_565 . . . ?
Cl1 C1 C2 Cl3 180.0 . . . . ?
Cl2 C1 C2 Cl3 60.3(6) 7_565 . . . ?
Cl2 C1 C2 Cl3 -60.3(6) . . . . ?
C2 C1 Cl1 C1 0(100) . . . 7_565 ?
C2 C1 Cl1 C1 0(100) 7_565 . . 7_565 ?
Cl2 C1 Cl1 C1 0(100) 7_565 . . 7_565 ?
Cl2 C1 Cl1 C1 0(100) . . . 7_565 ?
C2 C1 Cl2 C1 0(100) . . . 7_565 ?
C2 C1 Cl2 C1 0(100) 7_565 . . 7_565 ?
Cl1 C1 Cl2 C1 0(100) . . . 7_565 ?
Cl2 C1 Cl2 C1 0(100) 7_565 . . 7_565 ?
C1 C2 Cl3 C2 0(100) 7_565 . . 7_565 ?
C1 C2 Cl3 C2 0(100) . . . 7_565 ?
Cl4 C2 Cl3 C2 0(100) . . . 7_565 ?
Cl4 C2 Cl3 C2 0(100) 7_565 . . 7_565 ?
C1 C2 Cl4 C2 0(100) 7_565 . . 7_565 ?
C1 C2 Cl4 C2 0(100) . . . 7_565 ?
Cl4 C2 Cl4 C2 0(100) 7_565 . . 7_565 ?
Cl3 C2 Cl4 C2 0(100) . . . 7_565 ?

_diffrn_measured_fraction_theta_max 0.322
_diffrn_reflns_theta_full        28.14
_diffrn_measured_fraction_theta_full 0.322
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.496
_refine_diff_density_rms         0.129


_vrf_RINTA01_HCE_295K_160GPa     
;
PROBLEM: The value of Rint is greater than 0.25
            Rint given   0.267
RESPONSE: The generated Alerts are the 'typical high-pressure
 crystallography warnings'. 
    A single crystal of HCE was obtained, from saturated HCE
 solution in propan-2-ol, by the <i>in-situ</i> high-pressure crystallization
 technique in a diamond-anvil cell (DAC).
   The DAC imposes severe restrictions on which reflections can be
 collected, resulting in incomplete data set and, as a result, in a low
 data:parameter ratio and low-bond precision. 
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HCE_293K_01MPa
_database_code_depnum_ccdc_archive 'CCDC 1582516'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;


# CHEMICAL DATA 


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Hexachloroethane 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 Cl6'
_chemical_formula_sum            'C2 Cl6'
_chemical_formula_weight         236.72

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA


_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'


loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   11.5358(4)
_cell_length_b                   10.1791(3)
_cell_length_c                   6.4013(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     751.67(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293.0(1)
_cell_measurement_reflns_used    3020
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      29.28

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.092
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    2.177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.819
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd., 2010
;

_exptl_special_details           
;
Data were collected at ambient pressure (100 kPa) and 293.0(1) K.
;


# EXPERIMENTAL DATA 


_diffrn_ambient_temperature      293.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5656
_diffrn_reflns_av_R_equivalents  0.0144
_diffrn_reflns_av_sigmaI/netI    0.0139
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         3.64
_diffrn_reflns_theta_max         28.97
_reflns_number_total             1031
_reflns_number_gt                797
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction Ltd., 2010)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008, 2015)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008, 2015)'


# REFINEMENT DATA 


_refine_special_details          
; 
 Refinement of F\^2\^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F\^2\^, conventional R-factors R are based 
 on F, with F set to zero for negative F\^2\^. The threshold expression of 
 F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F\^2\^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.0520P)\^2\^+0.0591P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.008(2)
_refine_ls_extinction_expression 
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4
_refine_ls_number_reflns         1031
_refine_ls_number_parameters     44
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0911
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.143
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1109(2) 0.2500 0.2145(4) 0.0472(5) Uani 1 2 d SU . .
C2 C 0.1402(2) 0.2500 -0.0235(4) 0.0506(6) Uani 1 2 d SU . .
Cl1 Cl 0.24110(6) 0.2500 0.36044(12) 0.0615(3) Uani 1 2 d SU . .
Cl2 Cl 0.02975(5) 0.39223(5) 0.27462(9) 0.0636(2) Uani 1 1 d U . .
Cl3 Cl 0.00938(7) 0.2500 -0.16705(13) 0.0662(3) Uani 1 2 d SU . .
Cl4 Cl 0.22191(5) 0.39185(6) -0.08316(10) 0.0725(2) 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 0.0439(12) 0.0421(12) 0.0557(15) 0.000 -0.0005(10) 0.000
C2 0.0542(14) 0.0419(12) 0.0559(14) 0.000 0.0009(11) 0.000
Cl1 0.0524(4) 0.0700(5) 0.0622(5) 0.000 -0.0169(3) 0.000
Cl2 0.0650(4) 0.0524(3) 0.0733(4) -0.0156(3) 0.0050(2) 0.0158(2)
Cl3 0.0722(5) 0.0703(5) 0.0562(5) 0.000 -0.0213(3) 0.000
Cl4 0.0813(4) 0.0587(4) 0.0775(4) 0.0151(3) 0.0139(3) -0.0211(3)


# MOLECULAR GEOMETRY


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.561(4) . ?
C1 Cl2 1.7665(15) 7_565 ?
C1 Cl2 1.7665(15) . ?
C1 Cl1 1.768(3) . ?
C2 Cl4 1.7664(15) . ?
C2 Cl4 1.7664(15) 7_565 ?
C2 Cl3 1.766(3) . ?

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
_geom_angle_publ_flag
C2 C1 Cl2 109.09(12) . 7_565 ?
C2 C1 Cl2 109.09(12) . . ?
Cl2 C1 Cl2 110.08(14) 7_565 . ?
C2 C1 Cl1 109.40(18) . . ?
Cl2 C1 Cl1 109.58(10) 7_565 . ?
Cl2 C1 Cl1 109.58(10) . . ?
C1 C2 Cl4 109.05(13) . . ?
C1 C2 Cl4 109.05(13) . 7_565 ?
Cl4 C2 Cl4 109.66(14) . 7_565 ?
C1 C2 Cl3 108.86(19) . . ?
Cl4 C2 Cl3 110.10(11) . . ?
Cl4 C2 Cl3 110.10(11) 7_565 . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 C1 C2 Cl4 -179.72(10) 7_565 . . . ?
Cl2 C1 C2 Cl4 60.0(2) . . . . ?
Cl1 C1 C2 Cl4 -59.86(12) . . . . ?
Cl2 C1 C2 Cl4 -60.0(2) 7_565 . . 7_565 ?
Cl2 C1 C2 Cl4 179.72(10) . . . 7_565 ?
Cl1 C1 C2 Cl4 59.86(12) . . . 7_565 ?
Cl2 C1 C2 Cl3 60.14(11) 7_565 . . . ?
Cl2 C1 C2 Cl3 -60.14(11) . . . . ?
Cl1 C1 C2 Cl3 180.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.97
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.053
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_HCE_100K_01MPa
_database_code_depnum_ccdc_archive 'CCDC 1582517'
_audit_update_record             
;
2017-10-27 deposited with the CCDC.
2017-12-07 downloaded from the CCDC.
;


# CHEMICAL DATA 


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Hexachloroethane 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C2 Cl6'
_chemical_formula_sum            'C2 Cl6'
_chemical_formula_weight         236.72

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'


# CRYSTAL DATA


_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_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'

_cell_length_a                   11.2254(2)
_cell_length_b                   10.0086(2)
_cell_length_c                   6.33713(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     711.98(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    4225
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      29.47

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.208
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    2.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.771
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd., 2010
;

_exptl_special_details           
;
Data were collected at ambient pressure (100 kPa) and 100.0(1) K.
;


# EXPERIMENTAL DATA 


_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5308
_diffrn_reflns_av_R_equivalents  0.0110
_diffrn_reflns_av_sigmaI/netI    0.0071
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         3.69
_diffrn_reflns_theta_max         28.99
_reflns_number_total             981
_reflns_number_gt                909
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD (Oxford Diffraction Ltd., 2010)'
_computing_cell_refinement       'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_data_reduction        'CrysAlisPro (Oxford Diffraction Ltd., 2010)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008, 2015)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 2008, 2015)'


# REFINEMENT DATA 


_refine_special_details          
; 
 Refinement of F\^2\^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F\^2\^, conventional R-factors R are based 
 on F, with F set to zero for negative F\^2\^. The threshold expression of 
 F\^2\^ > 2sigma(F\^2\^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F\^2\^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 calc w=1/[σ\^2\^(Fo\^2\^)+(0.0171P)\^2\^+0.2182P] where
 P=(Fo\^2\^+2Fc\^2\^)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0038(6)
_refine_ls_extinction_expression 
Fc\^*\^=kFc[1+0.001xFc\^2\^λ\^3\^/sin(2θ)]\^-1/4
_refine_ls_number_reflns         981
_refine_ls_number_parameters     44
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0155
_refine_ls_R_factor_gt           0.0128
_refine_ls_wR_factor_ref         0.0442
_refine_ls_wR_factor_gt          0.0331
_refine_ls_goodness_of_fit_ref   1.397
_refine_ls_restrained_S_all      1.397
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000


# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.10928(14) 0.2500 0.2139(3) 0.0120(3) Uani 1 2 d S . .
C2 C 0.14165(15) 0.2500 -0.0274(3) 0.0131(3) Uani 1 2 d S . .
Cl1 Cl 0.24121(4) 0.2500 0.36552(6) 0.01632(11) Uani 1 2 d S . .
Cl2 Cl 0.02566(3) 0.39434(3) 0.27428(5) 0.01683(9) Uani 1 1 d . . .
Cl3 Cl 0.00899(4) 0.2500 -0.17869(7) 0.01788(11) Uani 1 2 d S . .
Cl4 Cl 0.22567(3) 0.39389(3) -0.08916(5) 0.01876(10) Uani 1 1 d . . .

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 0.0114(7) 0.0106(7) 0.0138(7) 0.000 -0.0001(6) 0.000
C2 0.0140(7) 0.0116(7) 0.0138(7) 0.000 0.0008(6) 0.000
Cl1 0.01332(19) 0.0199(2) 0.0157(2) 0.000 -0.00358(14) 0.000
Cl2 0.01667(15) 0.01424(16) 0.01959(15) -0.00317(10) 0.00131(10) 0.00413(10)
Cl3 0.0184(2) 0.0196(2) 0.0156(2) 0.000 -0.00559(15) 0.000
Cl4 0.02129(17) 0.01604(16) 0.01894(16) 0.00331(10) 0.00289(11) -0.00558(11)


# MOLECULAR GEOMETRY


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.572(2) . ?
C1 Cl2 1.7648(10) 7_565 ?
C1 Cl2 1.7648(10) . ?
C1 Cl1 1.7651(17) . ?
C2 Cl4 1.7653(10) . ?
C2 Cl4 1.7653(10) 7_565 ?
C2 Cl3 1.7711(17) . ?

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
_geom_angle_publ_flag
C2 C1 Cl2 109.49(7) . 7_565 ?
C2 C1 Cl2 109.49(7) . . ?
Cl2 C1 Cl2 109.89(9) 7_565 . ?
C2 C1 Cl1 109.61(11) . . ?
Cl2 C1 Cl1 109.17(6) 7_565 . ?
Cl2 C1 Cl1 109.17(6) . . ?
C1 C2 Cl4 109.82(7) . . ?
C1 C2 Cl4 109.82(7) . 7_565 ?
Cl4 C2 Cl4 109.33(9) . 7_565 ?
C1 C2 Cl3 109.40(11) . . ?
Cl4 C2 Cl3 109.23(6) . . ?
Cl4 C2 Cl3 109.23(6) 7_565 . ?

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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2 C1 C2 Cl4 -179.85(7) 7_565 . . . ?
Cl2 C1 C2 Cl4 59.60(12) . . . . ?
Cl1 C1 C2 Cl4 -60.13(7) . . . . ?
Cl2 C1 C2 Cl4 -59.60(12) 7_565 . . 7_565 ?
Cl2 C1 C2 Cl4 179.85(7) . . . 7_565 ?
Cl1 C1 C2 Cl4 60.13(7) . . . 7_565 ?
Cl2 C1 C2 Cl3 60.27(7) 7_565 . . . ?
Cl2 C1 C2 Cl3 -60.27(7) . . . . ?
Cl1 C1 C2 Cl3 180.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        28.99
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.425
_refine_diff_density_rms         0.103
