# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_PCE_I_295K_036GPa
_database_code_depnum_ccdc_archive 'CCDC 1477284'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

# CHEMICAL DATA

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        pentachloroethane
_chemical_name_common            ?
_chemical_melting_point          244.37
_chemical_formula_moiety         'C2 H Cl5'
_chemical_formula_sum            'C2 H Cl5'
_chemical_formula_weight         202.28

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'

# CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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'

_cell_length_a                   10.325(8)
_cell_length_b                   11.063(3)
_cell_length_c                   6.0870(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     695.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_pressure       360000
_cell_measurement_reflns_used    1200
_cell_measurement_theta_min      3.82
_cell_measurement_theta_max      27.06

_exptl_crystal_description       disc
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_F_000             392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.964
_shelx_estimated_absorpt_T_min   0.440
_shelx_estimated_absorpt_T_max   0.640
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.47
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Correction for absorption was made using CrysAlisPro,
Agilent Technologies, 2012.
;

# EXPERIMENTAL DATA

_exptl_special_details           
;
Data were collected at room temperature and pressure of 0.36(2) GPa (360000
kPa) with the crystal obtained by the in-situ high-pressure
crystallization technique. Pressure was determined by monitoring the shift of
the ruby R1-fluorescence line.
;
_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         360000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2436
_diffrn_reflns_av_unetI/netI     0.0119
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_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         4.301
_diffrn_reflns_theta_max         27.612
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.238
_diffrn_measured_fraction_theta_full 0.287
_diffrn_reflns_Laue_measured_fraction_max 0.238
_diffrn_reflns_Laue_measured_fraction_full 0.287
_diffrn_reflns_point_group_measured_fraction_max 0.238
_diffrn_reflns_point_group_measured_fraction_full 0.287
_reflns_number_total             202
_reflns_number_gt                145
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction Ltd., 2010)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

# REFINEMENT DATA 

_refine_special_details          
; 
 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     
'w=1/[σ²(Fo²)+(0.1913P)²+2.0956P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         202
_refine_ls_number_parameters     37
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1260
_refine_ls_R_factor_gt           0.1066
_refine_ls_wR_factor_ref         0.3494
_refine_ls_wR_factor_gt          0.3214
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.165
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.042(7) 0.2500 -0.157(7) 0.160(13) Uani 1 2 d S TU P . .
Cl1 Cl 0.0485(12) 0.3850(7) -0.3288(12) 0.169(7) Uani 1 1 d . U . . .
Cl2 Cl -0.054(2) 0.2500 0.0702(16) 0.200(10) Uani 1 2 d S TU P . .
C2 C 0.173(8) 0.2500 -0.065(8) 0.182(15) Uani 1 2 d S TU P . .
H1 H 0.2322 0.2500 -0.1909 0.219 Uiso 1 2 calc R U P . .
Cl3 Cl 0.2061(14) 0.1120(7) 0.0822(12) 0.166(6) 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 0.15(2) 0.156(17) 0.171(17) 0.000 -0.008(14) 0.000
Cl1 0.17(3) 0.173(10) 0.160(6) 0.069(5) -0.032(6) -0.001(4)
Cl2 0.24(4) 0.216(16) 0.145(7) 0.000 0.056(9) 0.000
C2 0.18(2) 0.181(18) 0.186(19) 0.000 -0.025(15) 0.000
Cl3 0.18(2) 0.136(8) 0.186(6) 0.050(4) -0.023(6) 0.028(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 1.47(8) . ?
C1 Cl2 1.70(6) . ?
C1 Cl1 1.82(3) . ?
C1 Cl1 1.82(3) 7_565 ?
C2 Cl3 1.80(3) 7_565 ?
C2 Cl3 1.80(3) . ?
C2 H1 0.9800 . ?

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 103(4) . . ?
C2 C1 Cl1 101(3) . . ?
Cl2 C1 Cl1 119(2) . . ?
C2 C1 Cl1 101(3) . 7_565 ?
Cl2 C1 Cl1 119(2) . 7_565 ?
Cl1 C1 Cl1 110(2) . 7_565 ?
C1 C2 Cl3 111(3) . 7_565 ?
C1 C2 Cl3 111(3) . . ?
Cl3 C2 Cl3 116(3) 7_565 . ?
C1 C2 H1 105.8 . . ?
Cl3 C2 H1 105.8 7_565 . ?
Cl3 C2 H1 105.8 . . ?

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 -65(3) . . . 7_565 ?
Cl1 C1 C2 Cl3 58(4) . . . 7_565 ?
Cl1 C1 C2 Cl3 171(2) 7_565 . . 7_565 ?
Cl2 C1 C2 Cl3 65(3) . . . . ?
Cl1 C1 C2 Cl3 -171(2) . . . . ?
Cl1 C1 C2 Cl3 -58(4) 7_565 . . . ?

_refine_diff_density_max         0.304
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.074

_vrf_PLAT029_PCE_I_295K_036GPa   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.287 Note  

RESPONSE: All the Alerts generated below are the 'typical high-pressure
 crystallography warnings'. 
 Pentachloroethane (PCE) is a liquid at ambient conditions.
 A single crystal of PCE was obtained 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, low-bond precision, etc. 
;
####################################################################### 
# 
# 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_PCE_I_295K_045GPa
_database_code_depnum_ccdc_archive 'CCDC 1477285'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

# CHEMICAL DATA

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        pentachloroethane
_chemical_name_common            ?
_chemical_melting_point          244.37
_chemical_formula_moiety         'C2 H Cl5'
_chemical_formula_sum            'C2 H Cl5'
_chemical_formula_weight         202.28

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'

# CRYSTAL DATA

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

_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.
;

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'

_cell_length_a                   10.210(7)
_cell_length_b                   11.039(3)
_cell_length_c                   6.0415(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     680.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_pressure       450000
_cell_measurement_reflns_used    1263
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      24.11

_exptl_crystal_description       disc
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.973
_exptl_crystal_F_000             392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    2.005
_shelx_estimated_absorpt_T_min   0.434
_shelx_estimated_absorpt_T_max   0.634
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.24
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Correction for absorption was made using CrysAlisPro,
Agilent Technologies, 2012.
;

# EXPERIMENTAL DATA

_exptl_special_details           
;
Data were collected at room temperature and pressure of 0.45(2) GPa (450000
kPa) with the crystal obtained by the in-situ high-pressure
crystallization technique. Pressure was determined by monitoring the shift of
the ruby R1-fluorescence line.
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         450000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            2374
_diffrn_reflns_av_unetI/netI     0.0087
_diffrn_reflns_av_R_equivalents  0.0212
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_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         3.845
_diffrn_reflns_theta_max         27.017
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.265
_diffrn_measured_fraction_theta_full 0.301
_diffrn_reflns_Laue_measured_fraction_max 0.265
_diffrn_reflns_Laue_measured_fraction_full 0.301
_diffrn_reflns_point_group_measured_fraction_max 0.265
_diffrn_reflns_point_group_measured_fraction_full 0.301
_reflns_number_total             208
_reflns_number_gt                157
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisCCD (Oxford Diffraction Ltd., 2010)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

# REFINEMENT DATA 

_refine_special_details          
; 
 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     
'w=1/[σ²(Fo²)+(0.1913P)²+2.5395P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         208
_refine_ls_number_parameters     37
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.1147
_refine_ls_R_factor_gt           0.0997
_refine_ls_wR_factor_ref         0.3193
_refine_ls_wR_factor_gt          0.3005
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_restrained_S_all      1.090
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
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)

# 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 1.53(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_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 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_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 -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) . . . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.300
_refine_diff_density_rms         0.080

_vrf_PLAT029_PCE_I_295K_045GPa   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.301 Note   

RESPONSE: All the Alerts generated below are the 'typical high-pressure
 crystallography warnings'. 
 Pentachloroethane (PCE) is a liquid at ambient conditions.
 A single crystal of PCE was obtained 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, low-bond precision, etc. 
;
####################################################################### 
# 
# 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_PCE_II_85K_01MPa
_database_code_depnum_ccdc_archive 'CCDC 1477286'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

# CHEMICAL DATA

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        pentachloroethane
_chemical_name_common            ?
_chemical_melting_point          244.37
_chemical_formula_moiety         'C2 H Cl5'
_chemical_formula_sum            'C2 H Cl5'
_chemical_formula_weight         202.28

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'

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5458(6)
_cell_length_b                   11.3671(6)
_cell_length_c                   6.4745(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.126(7)
_cell_angle_gamma                90
_cell_volume                     655.32(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    85.0(5)
_cell_measurement_reflns_used    4281
_cell_measurement_theta_min      3.32
_cell_measurement_theta_max      29.41

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.050
_exptl_crystal_F_000             392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.084
_shelx_estimated_absorpt_T_min   0.574
_shelx_estimated_absorpt_T_max   0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Correction for absorption was made using CrysAlisPro,
CrysAlisPro, Oxford Diffraction Ltd., 2010.
;

# EXPERIMENTAL DATA

_exptl_special_details           
;
Data were collected at ambient pressure (100 kPa) and 85.0(5) K with the
crystal obtained by the in-situ low-temperature crystallization
technique.
;

_diffrn_ambient_temperature      85.0(5)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3347
_diffrn_reflns_av_unetI/netI     0.0179
_diffrn_reflns_av_R_equivalents  0.0254
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.324
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             1158
_reflns_number_gt                1109
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisCCD (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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

# REFINEMENT DATA 

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0567P)²+0.1825P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1158
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0295
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0729
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.27756(18) 0.16400(15) 0.1127(3) 0.0131(4) Uani 1 1 d . . . . .
Cl1 Cl 0.30263(5) 0.31474(4) 0.18744(7) 0.01759(17) Uani 1 1 d . . . . .
Cl2 Cl 0.44343(5) 0.08560(4) 0.25486(8) 0.02016(17) Uani 1 1 d . . . . .
Cl3 Cl 0.12907(5) 0.10821(4) 0.18615(7) 0.01638(17) Uani 1 1 d . . . . .
C2 C 0.23357(19) 0.15477(16) -0.1400(3) 0.0142(4) Uani 1 1 d . . . . .
H1 H 0.1430 0.2020 -0.2106 0.017 Uiso 1 1 calc R U . . .
Cl4 Cl 0.37775(5) 0.21051(4) -0.22298(8) 0.02141(18) Uani 1 1 d . . . . .
Cl5 Cl 0.19366(5) 0.00786(4) -0.23021(7) 0.01965(17) 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 0.0098(8) 0.0118(8) 0.0175(9) 0.0018(7) 0.0046(7) 0.0007(7)
Cl1 0.0195(3) 0.0120(3) 0.0201(3) -0.00280(16) 0.0055(2) -0.00215(15)
Cl2 0.0122(3) 0.0201(3) 0.0250(3) 0.00556(17) 0.0028(2) 0.00455(16)
Cl3 0.0143(3) 0.0174(3) 0.0206(3) -0.00002(17) 0.0102(2) -0.00157(15)
C2 0.0135(8) 0.0128(9) 0.0178(9) -0.0010(7) 0.0073(7) -0.0016(7)
Cl4 0.0251(3) 0.0187(3) 0.0272(3) 0.00064(18) 0.0175(2) -0.00413(18)
Cl5 0.0223(3) 0.0155(3) 0.0246(3) -0.00704(17) 0.0126(2) -0.00510(17)

# 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 1.539(2) . ?
C1 Cl2 1.7601(17) . ?
C1 Cl3 1.7675(17) . ?
C1 Cl1 1.7732(18) . ?
C2 Cl5 1.7648(18) . ?
C2 Cl4 1.7654(17) . ?
C2 H1 0.9800 . ?

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 111.77(12) . . ?
C2 C1 Cl3 108.89(12) . . ?
Cl2 C1 Cl3 109.58(9) . . ?
C2 C1 Cl1 108.32(12) . . ?
Cl2 C1 Cl1 109.82(9) . . ?
Cl3 C1 Cl1 108.40(9) . . ?
C1 C2 Cl5 111.08(13) . . ?
C1 C2 Cl4 110.79(12) . . ?
Cl5 C2 Cl4 109.76(9) . . ?
C1 C2 H1 108.4 . . ?
Cl5 C2 H1 108.4 . . ?
Cl4 C2 H1 108.4 . . ?

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 Cl5 63.01(14) . . . . ?
Cl3 C1 C2 Cl5 -58.18(14) . . . . ?
Cl1 C1 C2 Cl5 -175.87(8) . . . . ?
Cl2 C1 C2 Cl4 -59.26(15) . . . . ?
Cl3 C1 C2 Cl4 179.55(8) . . . . ?
Cl1 C1 C2 Cl4 61.86(14) . . . . ?

_refine_diff_density_max         0.503
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.097
####################################################################### 
# 
# 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_PCE_II_230K_01MPa
_database_code_depnum_ccdc_archive 'CCDC 1477287'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

# CHEMICAL DATA

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        pentachloroethane
_chemical_name_common            ?
_chemical_melting_point          244.37
_chemical_formula_moiety         'C2 H Cl5'
_chemical_formula_sum            'C2 H Cl5'
_chemical_formula_weight         202.28

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'

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7420(9)
_cell_length_b                   11.5821(8)
_cell_length_c                   6.5192(6)
_cell_angle_alpha                90
_cell_angle_beta                 111.347(10)
_cell_angle_gamma                90
_cell_volume                     685.11(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    230.0(1)
_cell_measurement_reflns_used    3359
_cell_measurement_theta_min      3.29
_cell_measurement_theta_max      29.04

_exptl_crystal_description       irregular
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_F_000             392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.993
_shelx_estimated_absorpt_T_min   0.586
_shelx_estimated_absorpt_T_max   0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Correction for absorption was made using CrysAlisPro,
CrysAlisPro, Oxford Diffraction Ltd., 2010.
;

# EXPERIMENTAL DATA

_exptl_special_details           
;
Data were collected at ambient pressure (100 kPa) and 230.0(1) K with the
crystal obtained by the in-situ low-temperature crystallization
technique.
;

_diffrn_ambient_temperature      230.0(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  Xcalibur
_diffrn_measurement_method       ω-scans
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3775
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.288
_diffrn_reflns_theta_max         24.930
_diffrn_reflns_theta_full        24.930
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1200
_reflns_number_gt                1037
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisCCD (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-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

# REFINEMENT DATA 

_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0633P)²+0.5541P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1200
_refine_ls_number_parameters     64
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1114
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2740(3) 0.1647(3) 0.1122(5) 0.0469(7) Uani 1 1 d . . . . .
Cl1 Cl 0.29830(10) 0.31310(7) 0.18705(15) 0.0575(3) Uani 1 1 d . . . . .
Cl2 Cl 0.43820(10) 0.08646(8) 0.25605(17) 0.0661(3) Uani 1 1 d . . . . .
Cl3 Cl 0.12750(9) 0.10921(7) 0.18075(14) 0.0523(3) Uani 1 1 d . . . . .
C2 C 0.2350(4) 0.1567(3) -0.1348(6) 0.0533(8) Uani 1 1 d . . . . .
H1 H 0.1461 0.2027 -0.2078 0.064 Uiso 1 1 calc R U . . .
Cl4 Cl 0.37818(13) 0.21192(9) -0.21023(18) 0.0733(4) Uani 1 1 d . . . . .
Cl5 Cl 0.19806(12) 0.01184(8) -0.22337(17) 0.0665(3) 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 0.0419(16) 0.0439(16) 0.0531(18) 0.0005(14) 0.0152(14) -0.0023(13)
Cl1 0.0632(6) 0.0399(5) 0.0612(5) -0.0122(3) 0.0130(4) -0.0057(3)
Cl2 0.0403(5) 0.0661(6) 0.0751(6) 0.0200(4) 0.0010(4) 0.0102(4)
Cl3 0.0464(5) 0.0578(5) 0.0609(5) -0.0007(4) 0.0295(4) -0.0051(3)
C2 0.0544(19) 0.0481(18) 0.0569(19) 0.0004(15) 0.0196(16) -0.0016(15)
Cl4 0.0924(8) 0.0638(6) 0.0879(7) 0.0038(5) 0.0616(6) -0.0158(5)
Cl5 0.0804(7) 0.0523(5) 0.0777(7) -0.0257(4) 0.0417(5) -0.0189(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 1.517(5) . ?
C1 Cl3 1.764(3) . ?
C1 Cl1 1.779(3) . ?
C1 Cl2 1.780(3) . ?
C2 Cl4 1.759(4) . ?
C2 Cl5 1.768(3) . ?
C2 H1 0.9800 . ?

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 Cl3 109.5(2) . . ?
C2 C1 Cl1 107.9(2) . . ?
Cl3 C1 Cl1 108.77(18) . . ?
C2 C1 Cl2 111.0(2) . . ?
Cl3 C1 Cl2 109.63(18) . . ?
Cl1 C1 Cl2 110.05(17) . . ?
C1 C2 Cl4 110.9(2) . . ?
C1 C2 Cl5 110.3(2) . . ?
Cl4 C2 Cl5 110.0(2) . . ?
C1 C2 H1 108.5 . . ?
Cl4 C2 H1 108.5 . . ?
Cl5 C2 H1 108.5 . . ?

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
Cl3 C1 C2 Cl4 179.71(16) . . . . ?
Cl1 C1 C2 Cl4 61.5(3) . . . . ?
Cl2 C1 C2 Cl4 -59.1(3) . . . . ?
Cl3 C1 C2 Cl5 -58.2(3) . . . . ?
Cl1 C1 C2 Cl5 -176.40(16) . . . . ?
Cl2 C1 C2 Cl5 63.0(3) . . . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.076


_vrf_PLAT230_PCE_II_230K_01MPa   
;
PROBLEM: Hirshfeld Test Diff for    Cl2    --  C1      ..        7.1 s.u.    

RESPONSE: The assigment of all the atoms is correct and all the corrections
were properly applied (this response also applies to the PLAT230 Alerts
listed below).
;
####################################################################### 
# 
# 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_PCE_II_295K_076GPa
_database_code_depnum_ccdc_archive 'CCDC 1477288'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

# CHEMICAL DATA

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        pentachloroethane
_chemical_name_common            ?
_chemical_melting_point          244.37
_chemical_formula_moiety         'C2 H Cl5'
_chemical_formula_sum            'C2 H Cl5'
_chemical_formula_weight         202.28

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'

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5190(17)
_cell_length_b                   11.3199(4)
_cell_length_c                   6.393(3)
_cell_angle_alpha                90
_cell_angle_beta                 111.78(3)
_cell_angle_gamma                90
_cell_volume                     639.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_pressure       760000
_cell_measurement_reflns_used    1993
_cell_measurement_theta_min      4.78
_cell_measurement_theta_max      26.62

_exptl_crystal_description       pillar
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.100
_exptl_crystal_F_000             392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.135
_shelx_estimated_absorpt_T_min   0.617
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Correction for absorption was made using CrysAlisPro,
Agilent Technologies, 2012.
;

# EXPERIMENTAL DATA

_exptl_special_details           
;
Data were collected at room temperature and pressure of 0.76(2) GPa (760000
kPa) with the crystal obtained by the in-situ high-pressure
crystallization technique. Pressure was determined by monitoring the shift of
the ruby R1-fluorescence line.
;

_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         760000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'KUMA KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3612
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         4.794
_diffrn_reflns_theta_max         26.792
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.271
_diffrn_measured_fraction_theta_full 0.290
_diffrn_reflns_Laue_measured_fraction_max 0.271
_diffrn_reflns_Laue_measured_fraction_full 0.290
_diffrn_reflns_point_group_measured_fraction_max 0.271
_diffrn_reflns_point_group_measured_fraction_full 0.290
_reflns_number_total             370
_reflns_number_gt                342
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

# REFINEMENT DATA 

_refine_special_details          
; 
 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     
'w=1/[σ²(Fo²)+(0.0644P)²+0.6326P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         370
_refine_ls_number_parameters     64
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0501
_refine_ls_R_factor_gt           0.0409
_refine_ls_wR_factor_ref         0.1152
_refine_ls_wR_factor_gt          0.1115
_refine_ls_goodness_of_fit_ref   1.163
_refine_ls_restrained_S_all      1.154
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2764(10) 0.1635(5) 0.112(3) 0.042(8) Uani 1 1 d . U . . .
Cl1 Cl 0.3002(2) 0.31621(11) 0.1891(6) 0.057(4) Uani 1 1 d . . . . .
Cl2 Cl 0.4438(3) 0.08518(13) 0.2601(7) 0.068(4) Uani 1 1 d . U . . .
Cl3 Cl 0.1263(3) 0.10846(13) 0.1848(8) 0.056(5) Uani 1 1 d . . . . .
C2 C 0.2323(12) 0.1563(5) -0.129(3) 0.062(8) Uani 1 1 d . U . . .
H1 H 0.1410 0.2039 -0.2015 0.074 Uiso 1 1 calc R U . . .
Cl4 Cl 0.3817(3) 0.21028(15) -0.2175(8) 0.077(6) Uani 1 1 d . . . . .
Cl5 Cl 0.1954(3) 0.00740(14) -0.2290(7) 0.068(5) 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 0.036(5) 0.036(3) 0.045(13) 0.007(5) 0.004(8) -0.006(3)
Cl1 0.062(2) 0.0308(7) 0.063(7) -0.0073(11) 0.005(4) -0.0056(7)
Cl2 0.0425(19) 0.0563(9) 0.081(7) 0.0195(14) -0.006(3) 0.0100(8)
Cl3 0.048(2) 0.0474(8) 0.069(8) 0.0007(16) 0.017(4) -0.0044(9)
C2 0.047(6) 0.039(3) 0.083(14) 0.015(6) 0.004(8) -0.009(4)
Cl4 0.085(3) 0.0516(10) 0.097(11) 0.0030(18) 0.038(6) -0.0147(11)
Cl5 0.074(2) 0.0433(8) 0.083(8) -0.0224(13) 0.026(4) -0.0162(9)

# 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 1.45(3) . ?
C1 Cl2 1.761(6) . ?
C1 Cl3 1.770(17) . ?
C1 Cl1 1.788(7) . ?
C2 Cl5 1.790(8) . ?
C2 Cl4 1.82(2) . ?
C2 H1 0.9800 . ?

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 113.0(12) . . ?
C2 C1 Cl3 108.5(6) . . ?
Cl2 C1 Cl3 109.9(7) . . ?
C2 C1 Cl1 107.7(7) . . ?
Cl2 C1 Cl1 110.0(3) . . ?
Cl3 C1 Cl1 107.5(9) . . ?
C1 C2 Cl5 112.0(8) . . ?
C1 C2 Cl4 111.2(6) . . ?
Cl5 C2 Cl4 106.2(11) . . ?
C1 C2 H1 109.1 . . ?
Cl5 C2 H1 109.1 . . ?
Cl4 C2 H1 109.1 . . ?

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 Cl5 61.2(11) . . . . ?
Cl3 C1 C2 Cl5 -60.9(10) . . . . ?
Cl1 C1 C2 Cl5 -177.0(6) . . . . ?
Cl2 C1 C2 Cl4 -57.4(6) . . . . ?
Cl3 C1 C2 Cl4 -179.5(3) . . . . ?
Cl1 C1 C2 Cl4 64.3(9) . . . . ?

_refine_diff_density_max         0.253
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.070


_vrf_PLAT029_PCE_II_295K_076GPa  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.290 Note  

RESPONSE: All the Alerts generated below are the 'typical high-pressure
 crystallography warnings'. 
 Pentachloroethane (PCE) is a liquid at ambient conditions.
 A single crystal of PCE was obtained 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, low-bond precision, etc. 
;
####################################################################### 
# 
# 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_PCE_II_295K_100GPa
_database_code_depnum_ccdc_archive 'CCDC 1477289'
_audit_update_record             
;
2016-04-29 deposited with the CCDC.
2016-05-30 downloaded from the CCDC.
;

# CHEMICAL DATA

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        pentachloroethane
_chemical_name_common            ?
_chemical_melting_point          244.37
_chemical_formula_moiety         'C2 H Cl5'
_chemical_formula_sum            'C2 H Cl5'
_chemical_formula_weight         202.28

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'

# CRYSTAL DATA

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.4194(9)
_cell_length_b                   11.2200(3)
_cell_length_c                   6.379(4)
_cell_angle_alpha                90
_cell_angle_beta                 111.75(3)
_cell_angle_gamma                90
_cell_volume                     626.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    295(2)
_cell_measurement_pressure       1000000
_cell_measurement_reflns_used    2217
_cell_measurement_theta_min      5.89
_cell_measurement_theta_max      26.80

_exptl_crystal_description       pillar
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.146
_exptl_crystal_F_000             392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.181
_shelx_estimated_absorpt_T_min   0.695
_shelx_estimated_absorpt_T_max   0.736
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   
;
Correction for absorption was made using CrysAlisPro,
Agilent Technologies, 2012.
;

# EXPERIMENTAL DATA

_exptl_special_details           
;
Data were collected at room temperature and pressure of 0.76(2) GPa (760000
kPa) with the crystal obtained by the in-situ high-pressure
crystallization technique. Pressure was determined by monitoring the shift of
the ruby R1-fluorescence line.
;


_diffrn_ambient_temperature      295(2)
_diffrn_ambient_environment      'diamond-anvil cell'
_diffrn_ambient_pressure         1000000
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'KUMA KM-4 CCD'
_diffrn_measurement_method       'φ- and ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            3483
_diffrn_reflns_av_unetI/netI     0.0177
_diffrn_reflns_av_R_equivalents  0.0445
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_limit_l_max       1
_diffrn_reflns_theta_min         5.002
_diffrn_reflns_theta_max         27.395
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.247
_diffrn_measured_fraction_theta_full 0.272
_diffrn_reflns_Laue_measured_fraction_max 0.247
_diffrn_reflns_Laue_measured_fraction_full 0.272
_diffrn_reflns_point_group_measured_fraction_max 0.247
_diffrn_reflns_point_group_measured_fraction_full 0.272
_reflns_number_total             350
_reflns_number_gt                324
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_cell_refinement       'CrysAlisPro (Agilent Technologies, 2012)'
_computing_data_reduction        'CrysAlisPro (Agilent Technologies, 2012)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury (Macrae at al., 2008)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

# REFINEMENT DATA 

_refine_special_details          
; 
 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     
'w=1/[σ²(Fo²)+(0.0451P)²+0.3029P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.036(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         350
_refine_ls_number_parameters     65
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0282
_refine_ls_wR_factor_ref         0.0745
_refine_ls_wR_factor_gt          0.0732
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_restrained_S_all      1.099
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2767(5) 0.1655(5) 0.122(3) 0.033(7) Uani 1 1 d . U . . .
Cl1 Cl 0.30146(11) 0.31706(8) 0.1896(6) 0.068(4) Uani 1 1 d . U . . .
Cl2 Cl 0.44581(9) 0.08515(9) 0.2614(6) 0.075(4) Uani 1 1 d . U . . .
Cl3 Cl 0.12664(10) 0.10783(8) 0.1877(6) 0.071(4) Uani 1 1 d . . . . .
C2 C 0.2357(6) 0.1546(5) -0.146(3) 0.036(7) Uani 1 1 d . U . . .
H1 H 0.1440 0.2024 -0.2235 0.043 Uiso 1 1 calc R U . . .
Cl4 Cl 0.38306(13) 0.20978(10) -0.2219(7) 0.083(4) Uani 1 1 d . U . . .
Cl5 Cl 0.19448(12) 0.00594(9) -0.2331(6) 0.077(4) 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 0.035(2) 0.0288(19) 0.033(19) -0.010(6) 0.010(6) -0.0022(17)
Cl1 0.0501(6) 0.0287(5) 0.113(11) -0.0085(10) 0.0160(13) -0.0047(3)
Cl2 0.0328(5) 0.0502(6) 0.122(10) 0.0161(13) 0.0052(11) 0.0104(4)
Cl3 0.0368(5) 0.0422(6) 0.132(10) 0.0004(11) 0.0274(12) -0.0036(3)
C2 0.041(2) 0.0284(19) 0.039(19) -0.010(6) 0.016(6) -0.0049(18)
Cl4 0.0686(8) 0.0465(6) 0.144(11) 0.0010(13) 0.0499(17) -0.0122(5)
Cl5 0.0581(7) 0.0394(6) 0.131(11) -0.0200(11) 0.0335(15) -0.0148(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 1.61(2) . ?
C1 Cl3 1.741(12) . ?
C1 Cl1 1.748(6) . ?
C1 Cl2 1.759(6) . ?
C2 Cl4 1.743(12) . ?
C2 Cl5 1.755(7) . ?
C2 H1 0.9800 . ?

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 Cl3 109.3(5) . . ?
C2 C1 Cl1 107.1(8) . . ?
Cl3 C1 Cl1 110.4(7) . . ?
C2 C1 Cl2 108.3(9) . . ?
Cl3 C1 Cl2 110.6(7) . . ?
Cl1 C1 Cl2 111.1(4) . . ?
C1 C2 Cl4 111.4(5) . . ?
C1 C2 Cl5 110.2(8) . . ?
Cl4 C2 Cl5 110.9(8) . . ?
C1 C2 H1 108.1 . . ?
Cl4 C2 H1 108.1 . . ?
Cl5 C2 H1 108.1 . . ?

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
Cl3 C1 C2 Cl4 -179.40(16) . . . . ?
Cl1 C1 C2 Cl4 61.0(5) . . . . ?
Cl2 C1 C2 Cl4 -58.9(5) . . . . ?
Cl3 C1 C2 Cl5 -56.0(6) . . . . ?
Cl1 C1 C2 Cl5 -175.51(19) . . . . ?
Cl2 C1 C2 Cl5 64.6(6) . . . . ?

_refine_diff_density_max         0.165
_refine_diff_density_min         -0.156
_refine_diff_density_rms         0.044

_vrf_PLAT029_PCE_II_295K_100GPa  
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.272 Note    

RESPONSE: All the Alerts generated below are the 'typical high-pressure
 crystallography warnings'. 
 Pentachloroethane (PCE) is a liquid at ambient conditions.
 A single crystal of PCE was obtained 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, low-bond precision, etc. 
;

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