# 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                         13.74763
_cell_length_b                         6.42889
_cell_length_c                         5.08897
_cell_volume                           449.77
_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     0.112567      0.016078      0.199768     Biso  1.000000 Tc
   Tc2        1.0     0.887433      0.983922      0.800232     Biso  1.000000 Tc
   Tc3        1.0     0.387433      0.983922      0.699768     Biso  1.000000 Tc
   Tc4        1.0     0.612567      0.016078      0.300232     Biso  1.000000 Tc
   Tc5        1.0     0.887433      0.516078      0.300232     Biso  1.000000 Tc
   Tc6        1.0     0.112567      0.483922      0.699768     Biso  1.000000 Tc
   Tc7        1.0     0.612567      0.483922      0.800232     Biso  1.000000 Tc
   Tc8        1.0     0.387433      0.516078      0.199768     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     0.129034      0.266746      0.299013     Biso  1.000000 O
   O6         1.0     0.870966      0.733254      0.700987     Biso  1.000000 O
   O7         1.0     0.370966      0.733254      0.799013     Biso  1.000000 O
   O8         1.0     0.629034      0.266746      0.200987     Biso  1.000000 O
   O9         1.0     0.870966      0.766746      0.200987     Biso  1.000000 O
   O10        1.0     0.129034      0.233254      0.799013     Biso  1.000000 O
   O11        1.0     0.629034      0.233254      0.700987     Biso  1.000000 O
   O12        1.0     0.370966      0.766746      0.299013     Biso  1.000000 O
   O13        1.0     0.217015      0.924449      0.068015     Biso  1.000000 O
   O14        1.0     0.782985      0.075551      0.931985     Biso  1.000000 O
   O15        1.0     0.282985      0.075551      0.568015     Biso  1.000000 O
   O16        1.0     0.717015      0.924449      0.431985     Biso  1.000000 O
   O17        1.0     0.782985      0.424449      0.431985     Biso  1.000000 O
   O18        1.0     0.217015      0.575551      0.568015     Biso  1.000000 O
   O19        1.0     0.717015      0.575551      0.931985     Biso  1.000000 O
   O20        1.0     0.282985      0.424449      0.068015     Biso  1.000000 O
   O21        1.0     0.087473      0.879614      0.479393     Biso  1.000000 O
   O22        1.0     0.912527      0.120385      0.520607     Biso  1.000000 O
   O23        1.0     0.412527      0.120385     -0.020607     Biso  1.000000 O
   O24        1.0     0.587473      0.879614      0.020607     Biso  1.000000 O
   O25        1.0     0.912527      0.379615      0.020607     Biso  1.000000 O
   O26        1.0     0.087473      0.620386     -0.020607     Biso  1.000000 O
   O27        1.0     0.587473      0.620386      0.520607     Biso  1.000000 O
   O28        1.0     0.412527      0.379615      0.479393     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 1.85446
   Tc5-O9 1.70391
   Tc5-O17 1.69068
   Tc5-O25 1.70693

loop_
   _geom_bond_angle_label
   _geom_bond_angle
   O3-Tc5-O9 109.0311
   O3-Tc5-O17 118.1588
   O3-Tc5-O25 105.0529
   O9-Tc5-O17 109.5261
   O9-Tc5-O25 105.4171
   O17-Tc5-O25 108.8556

# 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 7.1 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 7.1 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 7.1 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 7.1 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 7.1 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