data_MFM-300V3-1.8C2D2                              

_chemical_name_common               'MFM-300V3-1.8C2D2 '
_chemical_formula_moiety               'C8 H4 O5 V, 0.891(C4 D4)'       
_chemical_formula_sum                   'C11.56 H4 D3.56 O5 V'        
_chemical_formula_weight               281.02

_symmetry_cell_setting                              tetragonal
_symmetry_space_group_name_Hall                   'I 4bw 2bw'
_symmetry_space_group_name_H-M                    'I 41 2 2'
_symmetry_Int_Tables_number                              98
 
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
   1 x,y,z
   2 -y,1/2+x,1/4+z
   3 1/2-x,1/2-y,1/2+z
   4 1/2+y,-x,3/4+z
   5 x,1/2-y,1/4-z
   6 1/2+y,1/2+x,1/2-z
   7 1/2-x,y,3/4-z
   8 -y,-x,-z
   9 1/2+x,1/2+y,1/2+z
  10 1/2-y,x,3/4+z
  11 -x,-y,z
  12 y,1/2-x,1/4+z
  13 1/2+x,-y,3/4-z
  14 y,x,-z
  15 -x,1/2+y,1/4-z
  16 1/2-y,1/2-x,1/2-z
 
_cell_length_a                                       15.1457(4)
_cell_length_b                                       15.1457(4)
_cell_length_c                                       12.0519(4)
_cell_angle_alpha                                            90
_cell_angle_beta                                             90
_cell_angle_gamma                                            90
_cell_volume                                        2764.61(17)
_cell_formula_units_Z                                 8
_cell_measurement_temperature           7
_pd_char_colour			                'Green powder'
_pd_spec_mount_mode                     transmission
_pd_spec_shape                          cylinder
_pd_spec_size_axial					    '65 mm'
_pd_spec_size_thick                     '8 mm'

_pd_spec_mounting                       
                                         
;                                       
ISIS vanadium sample can equipped with gas handling equipment 
and cartridge heaters, sealed with compressed indium wire.
;

_pd_instr_location
; 
WISH is situated on E8 of the second target station of the ISIS neutron source,
located at the Rutherford Appleton Laboratory, Didcot, UK.
;

_pd_meas_special_details         
;
Time of flight method using a pulsed neutron source
;
_pd_meas_scan_method                    tof

_pd_instr_dist_src/spec                 40000      
_pd_instr_dist_spec/detc                2200   
_pd_meas_2theta_fixed                   '10-70'     

_pd_proc_ls_prof_R_factor               1.92      
_pd_proc_ls_prof_wR_factor              1.98      
_pd_proc_ls_prof_wR_expected            1.32
_refine_ls_goodness_of_fit_all          1.49

_diffrn_ambient_temperature             7  
_diffrn_radiation_probe                 neutron
_diffrn_source                          'ISIS TS2'       
_diffrn_source_target                   ?
_diffrn_source_type                     'ISIS WISH diffractometer'
_diffrn_radiation_type                  neutron       
_diffrn_measurement_device_type         'ISIS WISH diffractometer'       
_diffrn_detector                        '1520 pixellated 3He tubes'       
_diffrn_detector_type                   ?

_computing_data_collection              ?        
_computing_cell_refinement              'Bruker Topas 4.2'
_computing_data_reduction               'Bruker Topas 4.2'                   
_computing_structure_solution           'Bruker Topas 4.2'        
_computing_structure_refinement         'Bruker Topas 4.2'       
_computing_molecular_graphics           'CrystalImpact Diamond 3.2'


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_symmetry_multiplicity
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_B_iso_or_equiv
V V   8 0.68902 0.31098 0.5 1 1.32(9)
O1 O   8 0.7574(5) 0.25 0.625 1 2.58(15)
O2 O  16 0.6220(8) 0.3801(9) 0.6082(7) 1 2.58(15)
O3 O  16 0.5980(9) 0.2871(6) 0.7432(8) 1 2.58(15)
C1 C  16 0.5891(6) 0.3630(5) 0.7017(5) 1 1.32(9)
C2 C  16 0.5410(2) 0.43058(18) 0.7617(4) 1 1.32(9)
C3 C   8 0.5 0.5 0.7032(5) 1 1.32(9)
C4 C  16 0.5410(2) 0.43058(18) 0.8787(3) 1 1.32(9)
C5 C   8 0.5 0.5 0.9372(3) 1 1.32(9)
H1 H   8 0.8168(12) 0.25 0.625 1 2.58(15)
H3 H   8 0.5 0.5 0.6286(9) 1 1.32(9)
H4 H  16 0.5671(5) 0.3863(5) 0.9160(5) 1 1.32(9)

C1_1 C  16 0.7268(9) -0.0443(7) 0.4335(13) 0.420(5) 18.0(8)
C2_1 C  16 0.7437(9) 0.0070(7) 0.3483(13) 0.420(5) 18.0(8)
D1_1 D  16 0.7129(12) -0.0862(10) 0.5030(14) 0.420(5) 18.0(8)
D2_1 D  16 0.7576(12) 0.0489(10) 0.2788(14) 0.420(5) 18.0(8)

C1_2 C  16 0.5822(9) 0.6625(7) 0.5057(12) 0.471(5) 18.0(9)
C2_2 C  16 0.6604(9) 0.6348(7) 0.5375(12) 0.471(5) 18.0(9)
D1_2 D  16 0.5184(10) 0.6852(10) 0.4798(15) 0.471(5) 18.0(9)
D2_2 D  16 0.7241(10) 0.6122(10) 0.5634(15) 0.471(5) 18.0(9)


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
 V       O1         2.048(4)                     .       .                   yes
 V       O2        1.956(11)                     .       .                   yes
 V       O1         2.048(4)                     .     4_564                 yes
 V       O3        2.028(11)                     .     4_564                 yes
 V       O3        2.028(11)                     .     5_556                 yes
 V       O2        1.956(11)                     .     8_666                 yes
 O2      C1        1.259(12)                     .       .                   yes
 O3      C1        1.261(12)                     .       .                   yes
 O1      H1          0.90(2)                     .       .                   no
 C1      C2         1.450(8)                     .       .                   no
 C2      C3         1.410(5)                     .       .                   no
 C2      C4         1.410(6)                     .       .                   no
 C4      C5         1.410(4)                     .       .                   no
 C5      C5         1.514(5)                     .     8_667                 no
 C3      H3        0.899(12)                     .       .                   no
 C4      H4         0.899(8)                     .       .                   no
 C1_1    C2_1        1.31(2)                     .       .                   no
 C1_1    C1_1        1.58(2)                     .     7_655                 no
 C1_1    C2_1      0.975(17)                     .     7_655                 no
 C2_1    C2_1        0.67(2)                     .     7_655                 no
 C1_1    D1_1        1.07(2)                     .       .                   yes
 C2_1    D2_1        1.07(2)                     .       .                   yes
 C1_2    C2_2      1.314(19)                     .       .                   no
 C1_2    C1_2      1.725(17)                     .    14_556                 no
 C1_2    C2_2      0.952(18)                     .    14_556                 no
 C2_2    C2_2        1.06(2)                     .    14_556                 no
 C1_2    D1_2        1.07(2)                     .       .                   yes
 C1_2    D2_2        1.33(2)                     .    14_556                 yes
 C2_2    D2_2        1.07(2)                     .       .                   yes
 
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
 O1      V       O2          90.8(3)             .       .       .           yes
 O1      V       O1        94.87(15)             .       .     4_564         yes
 O1      V       O3          88.0(3)             .       .     4_564         yes
 O1      V       O3          89.1(3)             .       .     5_556         yes
 O1      V       O2         174.2(3)             .       .     8_666         yes
 O1      V       O2         174.2(3)           4_564     .       .           yes
 O2      V       O3          92.5(5)             .       .     4_564         yes
 O2      V       O3          90.7(5)             .       .     5_556         yes
 O2      V       O2          83.6(4)             .       .     8_666         yes
 O1      V       O3          89.1(3)           4_564     .     4_564         yes
 O1      V       O3          88.0(3)           4_564     .     5_556         yes
 O1      V       O2          90.8(3)           4_564     .     8_666         yes
 O3      V       O3         175.7(5)           4_564     .     5_556         yes
 O2      V       O3          90.7(5)           8_666     .     4_564         yes
 O2      V       O3          92.5(5)           8_666     .     5_556         yes
 V       O1      V          119.3(4)             .       .     2_645         yes
 V       O2      C1        133.8(10)             .       .       .           yes
 V       O3      C1        139.2(10)           2_645     .       .           yes
 V       O1      H1       120.37(18)             .       .       .           no
 V       O1      H1       120.37(18)           2_645     .       .           no
 O2      C1      O3        120.0(10)             .       .       .           yes
 O2      C1      C2         120.0(8)             .       .       .           yes
 O3      C1      C2         120.0(7)             .       .       .           yes
 C1      C2      C3         119.9(5)             .       .       .           no
 C3      C2      C4         120.0(3)             .       .       .           no
 C1      C2      C4         119.9(4)             .       .       .           no
 C2      C3      C2         120.0(5)             .       .    11_665         no
 C2      C4      C5         120.0(3)             .       .       .           no
 C4      C5      C5       120.00(19)          11_665     .     8_667         no
 C4      C5      C5       120.00(19)             .       .     8_667         no
 C4      C5      C4         120.0(3)             .       .    11_665         no
 C2      C3      H3         120.0(3)             .       .       .           no
 C2      C3      H3         120.0(3)          11_665     .       .           no
 C2      C4      H4         120.0(5)             .       .       .           no
 C5      C4      H4         120.0(5)             .       .       .           no
 C1_1    C1_1    C2_1        38.1(8)           7_655     .       .           no
 C2_1    C1_1    C2_1       29.7(12)             .       .     7_655         no
 C1_1    C1_1    C2_1       56.2(12)           7_655     .     7_655         no
 C1_1    C2_1    C1_1       85.7(13)             .       .     7_655         no
 C1_1    C2_1    C2_1       46.0(14)             .       .     7_655         no
 C1_1    C2_1    C2_1         104(2)           7_655     .     7_655         no
 C2_1    C1_1    D1_1         180(2)             .       .       .           yes
 C1_1    C1_1    D1_1      141.9(14)           7_655     .       .           yes
 C2_1    C1_1    D1_1         150(2)           7_655     .       .           yes
 C1_1    C2_1    D2_1         180(2)             .       .       .           yes
 C1_1    C2_1    D2_1       94.3(17)           7_655     .       .           yes
 C2_1    C2_1    D2_1         134(2)           7_655     .       .           yes
 C1_2    C1_2    C2_2        33.1(7)          14_556     .       .           no
 C2_2    C1_2    C2_2       52.7(12)             .       .    14_556         no
 C1_2    C1_2    C2_2       48.9(11)          14_556     .    14_556         no
 C1_2    C2_2    C1_2       97.9(14)             .       .    14_556         no
 C1_2    C2_2    C2_2       45.8(10)             .       .    14_556         no
 C1_2    C2_2    C2_2       81.5(15)          14_556     .    14_556         no
 C2_2    C1_2    D1_2         180(2)             .       .       .           yes
 C2_2    C1_2    D2_2       95.7(12)             .       .    14_556         yes
 C1_2    C1_2    D1_2      147.0(14)          14_556     .       .           yes
 C2_2    C1_2    D1_2      127.3(19)          14_556     .       .           yes
 D1_2    C1_2    D2_2       84.3(14)             .       .    14_556         yes
 C1_2    C1_2    D2_2      101.8(11)          14_556     .    14_556         yes
 C2_2    C1_2    D2_2       52.8(12)          14_556     .    14_556         yes
 C1_2    C2_2    D2_2         180(2)             .       .       .           yes
 C1_2    C2_2    D2_2       82.1(14)          14_556     .       .           yes
 C2_2    C2_2    D2_2      134.2(18)          14_556     .       .           yes
 
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
 O1      V       O2      C1        -39.1(12)     .       .       .       .   no
 O3      V       O2      C1       -127.2(12)   4_564     .       .       .   no
 O3      V       O2      C1         50.0(12)   5_556     .       .       .   no
 O2      V       O2      C1        142.4(13)   8_666     .       .       .   no
 V       O2      C1      O3          0.9(18)     .       .       .       .   no
 V       O2      C1      C2        -179.2(7)     .       .       .       .   no
 V       O3      C1      O2         35.6(17)   2_645     .       .       .   no
 V       O3      C1      C2        -144.4(8)   2_645     .       .       .   no
 O2      C1      C2      C3         25.8(11)     .       .       .       .   no
 O2      C1      C2      C4        -149.3(8)     .       .       .       .   no
 O3      C1      C2      C3        -154.2(8)     .       .       .       .   no
 O3      C1      C2      C4         30.7(11)     .       .       .       .   no
 C1      C2      C3      C2        -175.1(4)     .       .       .    11_665 no
 C4      C2      C3      C2           0.0(3)     .       .       .    11_665 no
 C1      C2      C4      C5         175.1(4)     .       .       .       .   no
 C3      C2      C4      C5           0.0(4)     .       .       .       .   no
 C2      C4      C5      C5       180.00(19)     .       .       .     8_667 no
 C2      C4      C5      C4           0.0(3)     .       .       .    11_665 no
 