# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2018

####################################################################### 
# 
# 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_0p7GPa
_database_code_depnum_ccdc_archive 'CCDC 1821511'
_audit_update_record             
;
2018-02-01 deposited with the CCDC.
2018-02-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C6 H6, C2 H2'
_chemical_formula_sum            'C8 H8'
_chemical_formula_weight         104.14

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0015 0.0009 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_H-M_alt        'R -3 m :H'
_space_group_name_Hall           '-R 3 2"'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'

_cell_length_a                   8.1945(12)
_cell_length_b                   8.1945(12)
_cell_length_c                   8.0541(16)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     468.37(17)
_cell_formula_units_Z            3
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    71
_cell_measurement_theta_min      2.1655
_cell_measurement_theta_max      9.9855

_exptl_crystal_description       plate
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.108
_exptl_crystal_F_000             168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.041
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.3100
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'MAR 2300'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            69
_diffrn_reflns_av_unetI/netI     0.0553
_diffrn_reflns_av_R_equivalents  0.0525
_diffrn_reflns_limit_h_min       -3
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.168
_diffrn_reflns_theta_max         11.340
_diffrn_reflns_theta_full        10.719
_diffrn_measured_fraction_theta_max 0.273
_diffrn_measured_fraction_theta_full 0.308
_diffrn_reflns_Laue_measured_fraction_max 0.273
_diffrn_reflns_Laue_measured_fraction_full 0.308
_diffrn_reflns_point_group_measured_fraction_max 0.273
_diffrn_reflns_point_group_measured_fraction_full 0.308
_reflns_number_total             38
_reflns_number_gt                37
_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       ?
_computing_cell_refinement       'RSV, (Dera, 2013)'
_computing_data_reduction        'GSE-ADA, (Dera, 2013)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Crystalmaker (Palmer, 2015)'
_computing_publication_material  ?
_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)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         38
_refine_ls_number_parameters     13
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0515
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0355
_refine_ls_wR_factor_gt          0.0338
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.0000 0.0000 0.4285(8) 0.054(2) Uani 1 6 d S T P . .
C2 C 0.0000 0.8317(5) 0.0000 0.0434(17) Uani 1 2 d S T P . .
H1 H 0.0000 0.704(4) 0.0000 0.040(11) Uiso 1 2 d S . P . .
H2 H 0.0000 0.0000 0.307(12) 0.17(4) Uiso 1 6 d S . P . .

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 0.057(4) 0.057(4) 0.047(5) 0.000 0.000 0.0285(18)
C2 0.052(3) 0.040(3) 0.042(2) -0.0003(6) -0.0005(12) 0.0260(13)

_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 1.152(12) 19_556 ?
C2 C2 1.379(4) 21_665 ?
C2 C2 1.379(4) 20_455 ?

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 C2 C2 120.0 21_665 20_455 ?

_refine_diff_density_max         0.056
_refine_diff_density_min         -0.079
_refine_diff_density_rms         0.018

_shelx_res_file                  
;

    matt.res created by SHELXL-2014/7


TITL matt in R-3m
CELL 0.3100   8.1945   8.1945   8.0541  90.000  90.000 120.000
ZERR    3.00   0.0012   0.0012   0.0016   0.000   0.000   0.000
LATT  3
SYMM -Y, X-Y, Z
SYMM -X+Y, -X, Z
SYMM Y, X, -Z
SYMM X-Y, -Y, -Z
SYMM -X, -X+Y, -Z
SFAC C H
UNIT 24 24

L.S. 4
BOND
FMAP 2
PLAN 20
OMIT -2 5 5
OMIT -2 4 3
ACTA

WGHT    0.000000
FVAR       1.55141
MOLE   1
C1    1    0.000000    0.000000    0.428498    10.16667    0.05703    0.05703 =
         0.04679    0.00000    0.00000    0.02852
C2    1    0.000000    0.831656    0.000000    10.50000    0.05207    0.04023 =
         0.04194   -0.00026   -0.00052    0.02604
H1    2    0.000000    0.704415    0.000000    10.50000    0.04014
H2    2    0.000000    0.000000    0.307326    10.16667    0.17017
HKLF 4

REM  matt in R-3m
REM R1 =  0.0350 for      37 Fo > 4sig(Fo)  and  0.0515 for all      38 data
REM     13 parameters refined using      0 restraints

END

WGHT      0.0000      0.0000

REM Highest difference peak  0.056,  deepest hole -0.079,  1-sigma level  0.018
Q1    1   0.0000  0.5000  0.0000  10.25000  0.05    0.06
Q2    1  -0.1667  0.6667  0.1667  10.25000  0.05    0.05
Q3    1  -0.2213  0.5575  0.0001  10.50000  0.05    0.05
Q4    1   0.1449  0.8551  0.1677  10.50000  0.05    0.05
Q5    1  -0.1194 -0.2388  0.4657  10.50000  0.05    0.05
Q6    1  -0.0071 -0.0267  0.4999  10.14286  0.05    0.05
Q7    1  -0.1474  0.7052 -0.0167  10.50000  0.05    0.04
Q8    1   0.1066  0.6852  0.0997  11.00000  0.05    0.04
Q9    1   0.0923  0.9077 -0.0827  10.50000  0.05    0.04
Q10   1   0.0081  0.8727  0.0871  11.00000  0.05    0.04
Q11   1  -0.0140  0.9480  0.0000  10.20000  0.05    0.04
Q12   1   0.0000  0.0000  0.1514  10.16667  0.05    0.04
Q13   1  -0.0098  0.7543  0.0823  11.00000  0.05    0.04
Q14   1  -0.0914 -0.1828  0.2245  10.50000  0.05    0.03
Q15   1   0.0370  0.1764  0.2686  11.00000  0.05    0.03
Q16   1   0.0655  0.1311  0.3850  10.50000  0.05    0.02
;
_shelx_res_checksum              82424

_shelx_hkl_file                  
;
  -3  -5  -1  101.85   28.94
  -3  -4   1  167.80   33.30
  -3  -3   3  113.68   26.97
  -3  -2   2   61.75   15.33
  -3  -1   4  212.11   10.51
  -3   1   8   90.49    7.27
  -2  -5   0  134.72   35.20
  -2  -4  -1  139.00   49.22
  -2  -3  -2   71.98   27.31
  -2  -3   1  838.92   29.95
  -2  -2   0  244.03   17.62
  -2  -2   3   67.57   15.48
  -2  -1   2  230.87   45.84
  -2   2   8   48.00   20.29
  -1  -6  -7  146.57   38.44
  -1  -5  -2  544.05   37.51
  -1  -3  -4  228.91   30.37
  -1  -3  -1 1314.44   34.59
  -1  -2  -2  249.34   21.85
  -1  -2   1 3527.01   81.19
  -1  -1   0 3205.19   62.36
  -1   1   4 1552.34   29.37
  -1   3   5   51.75   16.78
  -1   3   8  133.50   23.48
   0  -7  -5  106.72   38.14
   0  -6  -6  201.66   53.36
   0  -5  -7  274.15   35.03
   0  -5  -4  257.02   36.66
   0  -4  -2  171.72   22.54
   0  -3  -3  249.03   18.49
   0  -2  -1 1601.58   31.67
   0  -1  -2 9999.00  264.89
   0   1   2 9616.34  210.00
   0   2   4   43.05   18.38
   0   3   3  263.78   18.62
   0   3   6  245.22   31.05
   0   5   7  272.85   47.34
   0   6   6  125.49   27.15
   1  -7  -7   73.36   31.57
   1  -6  -5  320.05   45.56
   1  -4  -4  203.73   27.70
   1  -3  -5   50.57   13.98
   1   1   0 3062.45   51.67
   1   3   1 1345.59   26.57
   1   3   4  179.96   20.94
   1   5   5  261.43   35.45
   2  -5  -8   78.84   25.05
   2  -4  -6  401.04   24.31
   2  -3  -4  444.99   17.38
   2  -1  -3    9.03    4.39
   2   1  -2  218.26    9.22
   2   2   0  231.77   17.95
   2   3   2   62.47   19.84
   2   3   5  277.90   33.09
   2   4   1   34.44   17.25
   3  -4  -8   84.94   24.17
   3  -3  -6  241.32   15.94
   3   0  -3  261.00    8.99
   3   1  -1 1311.36   31.39
   3   2  -2   61.99   22.71
   3   2   1  960.26   32.89
   3   3   3  609.18   39.38
   3   5   1  126.66   37.72
   4  -4  -7  112.35   48.80
   4  -2  -6  328.02   12.37
   4   2  -1   70.89   21.17
   4   3   1  211.02   51.50
   5   0  -4  244.92   14.09
   5   1  -2  306.32   23.85
   5   3  -1  168.20   60.32
   6   1  -4  106.86   27.17
;
_shelx_hkl_checksum              3209

# start Validation Reply Form
_vrf_PLAT029_0p7GPa              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.308 Why?  
RESPONSE: The data set was collected in a diamond anvil
cell which cuts off a majority of the available
reflections.
;
_vrf_PLAT088_0p7GPa              
;
PROBLEM: Poor Data / Parameter Ratio ....................       2.92 Note  
RESPONSE: The data set was collected in a diamond anvil
cell which cuts off a majority of the available
reflections.
;
_vrf_PLAT911_0p7GPa              
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=  0.600         71 Report  
RESPONSE: The data set was collected in a diamond anvil
cell which allows for rotation only about omega.
;
# end Validation Reply Form
