# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2015

#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_pd_phase_name                         'O7Tc2'
_cell_length_a                         13.69383
_cell_length_b                         6.90537
_cell_length_c                         5.32021
_cell_volume                           503.08
_cell_angle_alpha                      90
_cell_angle_beta                       90
_cell_angle_gamma                      90
_symmetry_cell_setting                 'orthorhombic'
_symmetry_space_group_name_H-M         'P b c a'
_symmetry_Int_Tables_number            61

loop_
_space_group_symop_operation_xyz
x,y,z
0,0,0
x+1/2,-y+1/2,-z
-x,y+1/2,-z+1/2
-x+1/2,-y,z+1/2
-x,-y,-z
-x+1/2,y+1/2,z
x,-y+1/2,z+1/2
x+1/2,y,-z+1/2

loop_
   _atom_site_label
   _atom_site_occupancy
   _atom_site_fract_x
   _atom_site_fract_y
   _atom_site_fract_z
   _atom_site_adp_type
   _atom_site_B_iso_or_equiv
   _atom_site_type_symbol
   Tc1        1.0     0.110273      0.017107      0.202874     Biso  1.000000 Tc
   Tc2        1.0     0.889727      0.982893      0.797126     Biso  1.000000 Tc
   Tc3        1.0     0.389727      0.982893      0.702874     Biso  1.000000 Tc
   Tc4        1.0     0.610273      0.017107      0.297126     Biso  1.000000 Tc
   Tc5        1.0     0.889727      0.517107      0.297126     Biso  1.000000 Tc
   Tc6        1.0     0.110273      0.482893      0.702874     Biso  1.000000 Tc
   Tc7        1.0     0.610273      0.482893      0.797126     Biso  1.000000 Tc
   Tc8        1.0     0.389727      0.517107      0.202874     Biso  1.000000 Tc
   O1         1.0     0.000000      0.000000      0.000000     Biso  1.000000 O
   O2         1.0     0.500000      0.000000      0.500000     Biso  1.000000 O
   O3         1.0     0.000000      0.500000      0.500000     Biso  1.000000 O
   O4         1.0     0.500000      0.500000      0.000000     Biso  1.000000 O
   O5         1.0     0.126498      0.249918      0.298882     Biso  1.000000 O
   O6         1.0     0.873502      0.750082      0.701119     Biso  1.000000 O
   O7         1.0     0.373502      0.750082      0.798881     Biso  1.000000 O
   O8         1.0     0.626498      0.249918      0.201118     Biso  1.000000 O
   O9         1.0     0.873502      0.749918      0.201118     Biso  1.000000 O
   O10        1.0     0.126498      0.250082      0.798881     Biso  1.000000 O
   O11        1.0     0.626498      0.250082      0.701119     Biso  1.000000 O
   O12        1.0     0.373502      0.749918      0.298882     Biso  1.000000 O
   O13        1.0     0.213582      0.935078      0.064355     Biso  1.000000 O
   O14        1.0     0.786418      0.064922      0.935645     Biso  1.000000 O
   O15        1.0     0.286418      0.064922      0.564355     Biso  1.000000 O
   O16        1.0     0.713582      0.935078      0.435645     Biso  1.000000 O
   O17        1.0     0.786418      0.435078      0.435645     Biso  1.000000 O
   O18        1.0     0.213582      0.564922      0.564355     Biso  1.000000 O
   O19        1.0     0.713582      0.564922      0.935645     Biso  1.000000 O
   O20        1.0     0.286418      0.435078      0.064355     Biso  1.000000 O
   O21        1.0     0.087443      0.880948      0.463701     Biso  1.000000 O
   O22        1.0     0.912557      0.119052      0.536299     Biso  1.000000 O
   O23        1.0     0.412557      0.119052      0.963701     Biso  1.000000 O
   O24        1.0     0.587443      0.880948      0.036299     Biso  1.000000 O
   O25        1.0     0.912557      0.380948      0.036299     Biso  1.000000 O
   O26        1.0     0.087443      0.619052      0.963701     Biso  1.000000 O
   O27        1.0     0.587443      0.619052      0.536299     Biso  1.000000 O
   O28        1.0     0.412557      0.380948      0.463701     Biso  1.000000 O

loop_
   _geom_atom_site_label_1
   _geom_atom_site_label_2
   _geom_atom_site_label_3
   _geom_atom_site_label_4
   _geom_atom_site_label_5
   Tc5 O3 O9 O17 O25 

loop_
   _geom_bond_distance_label
   _geom_bond_distance
   Tc5-O3 1.85989
   Tc5-O9 1.70141
   Tc5-O17 1.69272
   Tc5-O25 1.70509

loop_
   _geom_bond_angle_label
   _geom_bond_angle
   O3-Tc5-O9 109.8924
   O3-Tc5-O17 113.8690
   O3-Tc5-O25 106.7619
   O9-Tc5-O17 109.7403
   O9-Tc5-O25 107.4973
   O17-Tc5-O25 108.8459

# start Validation Reply Form
_vrf_PLAT029_VESTA_phase_1
;
PROBLEM: _diffrn_measured_fraction_theta_full Low ....... 0.000 Note
RESPONSE: Our crystallography of Tc2O7 under 2.8 GPa external pressure,
derives from the prediction of first principles without experimental measures,
so the report doesn't include experimental parameters
;
_vrf_PLAT043_VESTA_phase_1
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 309.82 Check 
RESPONSE:Our crystallography of Tc2O7 under 2.8 GPa external pressure,
derives from the prediction of first principles without experimental measures,
so the report doesn't include experimental parameters
;
_vrf_PLAT091_VESTA_phase_1
;
PROBLEM: No Wavelength found in CIF - 0.71073 Ang Assumed Please Check
RESPONSE: Our crystallography of Tc2O7 under 2.8 GPa external pressure,
derives from the prediction of first principles without experimental measures,
so the report doesn't include experimental parameters
;
_vrf_PLAT197_VESTA_phase_1
;
PROBLEM: Missing _cell_measurement_temperature Please Suppl
RESPONSE:Our crystallography of Tc2O7 under 2.8 GPa external pressure,
derives from the prediction of first principles without experimental measures,
so the report doesn't include experimental parameters
;
_vrf_PLAT198_VESTA_phase_1
;
PROBLEM: Missing _diffrn_ambient_temperature Please Suppl
RESPONSE: Our crystallography of Tc2O7 under 2.8 GPa external pressure,
derives from the prediction of first principles without experimental measures,
so the report doesn't include experimental parameters
;
# end Validation Reply Form
