
data_MFM-300V3-1.8C2D4                              

_chemical_name_common               'MFM-300V3-1.8C2D4 '
_chemical_formula_moiety               'C8 H4 O5 V, 0.908(C4 D8)'       
_chemical_formula_sum                   'C11.63 H4 D7.26 O5 V'        
_chemical_formula_weight               289.27

_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                                       15.1477(3)
_cell_length_b                                       15.1477(3)
_cell_length_c                                       12.0664(3)
_cell_angle_alpha                                            90
_cell_angle_beta                                             90
_cell_angle_gamma                                            90
_cell_volume                                        2768.67(13)
_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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_attached_hydrogens
_atom_site_calc_flag
_atom_site_thermal_displace_type
_atom_site_u_iso_or_equiv
V V  0.6890  0.3110  0.5000  1.000 16 g ? d ? ?
O1 O  0.7582(4)  0.2500  0.6250  1.000 8 f ? d ? ?
O2 O  0.6178(7)  0.3823(8)  0.6058(5)  1.000 16 g ? d ? ?
O3 O  0.5947(8)  0.2862(5)  0.7505(6)  1.000 16 g ? d ? ?
C1 C  0.5880(5)  0.3611(4)  0.7016(4)  1.000 16 g ? d ? ?
C2 C  0.5406(2)  0.4307(1)  0.7625(3)  1.000 16 g ? d ? ?
C3 C  0.5000  0.5000  0.7043(4)  1.000 8 c ? d ? ?
C4 C  0.5406(2)  0.4307(1)  0.8789(2)  1.000 16 g ? d ? ?
C5 C  0.5000  0.5000  0.9371(2)  1.000 8 c ? d ? ?
H1 H  0.8176(9)  0.2500  0.6250  1.000 8 f ? d ? ?
H3 H  0.5000  0.5000  0.6173(8)  1.000 8 c ? d ? ?
H4 H  0.5710(4)  0.3789(5)  0.9225(4)  1.000 16 g ? d ? ?

C1_1 C  0.4577(5)  0.2408(9)  0.1638(12)  0.476(4) 16 g ? d ? ?
C2_1 C  0.4156(5)  0.2163(9)  0.0737(12)  0.476(4) 16 g ? d ? ?
D1_1 D  0.4289(9)  0.2292(12)  0.2436(12)  0.476(4) 16 g ? d ? ?
D2_1 D  0.5208(7)  0.2723(13)  0.1575(15)  0.476(4) 16 g ? d ? ?
D3_1 D  0.3525(7)  0.1847(13)  0.0800(15)  0.476(4) 16 g ? d ? ?
D4_1 D  0.4443(9)  0.2278(12) -0.0061(12)  0.476(4) 16 g ? d ? ?

C1_2 C  0.617(4)  0.664(4)  0.5039(17)  0.432(2) 16 g ? d ? ?
C2_2 C  0.678(4)  0.603(4)  0.5015(17)  0.432(2) 16 g ? d ? ?
D1_2 D  0.635(12)  0.731(3)  0.520(18)  0.432(2) 16 g ? d ? ?
D2_2 D  0.549(3)  0.647(12)  0.49(2)  0.432(2) 16 g ? d ? ?
D3_2 D  0.746(3)  0.620(12)  0.52(2)  0.432(2) 16 g ? d ? ?
D4_2 D  0.661(12)  0.535(3)  0.485(18)  0.432(2) 16 g ? d ? ?

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         2.056(3)                     .       .                   yes
 V       O2        1.990(10)                     .       .                   yes
 V       O1         2.056(3)                     .     4_564                 yes
 V       O3        2.051(10)                     .     4_564                 yes
 V       O3        2.051(10)                     .     5_556                 yes
 V       O2        1.990(10)                     .     8_666                 yes
 O2      C1         1.282(9)                     .       .                   yes
 O3      C1        1.283(10)                     .       .                   yes
 O1      H1        0.900(15)                     .       .                   no
 C1      C2         1.472(7)                     .       .                   no
 C2      C3         1.405(3)                     .       .                   no
 C2      C4         1.405(4)                     .       .                   no
 C4      C5         1.405(2)                     .       .                   no
 C5      C5         1.518(3)                     .     8_667                 no
 C3      H3        1.050(11)                     .       .                   no
 C4      H4         1.051(7)                     .       .                   no
 C1_1    C2_1      1.314(19)                     .       .                   no
 C1_1    C1_1        0.98(2)                     .     5_555                 no
 C1_1    C2_1      0.923(16)                     .     5_555                 no
 C2_1    C2_1        1.61(2)                     .     5_555                 no
 C1_1    D1_1        1.07(2)                     .       .                   yes
 C1_1    D2_1      1.071(16)                     .       .                   yes
 C1_1    D2_1      1.301(18)                     .     5_555                 yes
 C1_1    D4_1        1.23(2)                     .     5_555                 yes
 C2_1    D3_1      1.072(16)                     .       .                   yes
 C2_1    D4_1        1.07(2)                     .       .                   yes
 C2_1    D1_1        1.18(2)                     .     5_555                 yes
 C1_2    C2_2        1.31(9)                     .       .                   no
 C1_2    C1_2        1.01(9)                     .    14_556                 no
 C1_2    C2_2        0.31(8)                     .    14_556                 no
 C2_2    C2_2        1.61(9)                     .    14_556                 no
 C1_2    D1_2       1.07(11)                     .       .                   yes
 C1_2    D2_2        1.08(8)                     .       .                   yes
 C1_2    D3_2        1.28(8)                     .    14_556                 yes
 C1_2    D4_2        1.25(9)                     .    14_556                 yes
 C2_2    D3_2       1.09(12)                     .       .                   yes
 C2_2    D4_2        1.08(8)                     .       .                   yes
 C2_2    D1_2       0.97(13)                     .    14_556                 yes
 C2_2    D2_2       0.95(12)                     .    14_556                 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          92.8(3)             .       .       .           yes
 O1      V       O1        94.58(12)             .       .     4_564         yes
 O1      V       O3          86.8(3)             .       .     4_564         yes
 O1      V       O3          92.0(3)             .       .     5_556         yes
 O1      V       O2         172.3(3)             .       .     8_666         yes
 O1      V       O2         172.3(3)           4_564     .       .           yes
 O2      V       O3          90.5(4)             .       .     4_564         yes
 O2      V       O3          90.8(4)             .       .     5_556         yes
 O2      V       O2          79.8(4)             .       .     8_666         yes
 O1      V       O3          92.0(3)           4_564     .     4_564         yes
 O1      V       O3          86.8(3)           4_564     .     5_556         yes
 O1      V       O2          92.8(3)           4_564     .     8_666         yes
 O3      V       O3         178.3(4)           4_564     .     5_556         yes
 O2      V       O3          90.8(4)           8_666     .     4_564         yes
 O2      V       O3          90.5(4)           8_666     .     5_556         yes
 V       O1      V          118.7(3)             .       .     2_645         yes
 V       O2      C1         129.3(8)             .       .       .           yes
 V       O3      C1         133.5(8)           2_645     .       .           yes
 V       O1      H1       120.65(15)             .       .       .           no
 V       O1      H1       120.65(15)           2_645     .       .           no
 O2      C1      O3         127.5(8)             .       .       .           yes
 O2      C1      C2         116.3(7)             .       .       .           yes
 O3      C1      C2         116.3(6)             .       .       .           yes
 C1      C2      C3         119.9(4)             .       .       .           no
 C3      C2      C4         120.0(3)             .       .       .           no
 C1      C2      C4         120.0(3)             .       .       .           no
 C2      C3      C2         120.0(4)             .       .    11_665         no
 C2      C4      C5       120.00(19)             .       .       .           no
 C4      C5      C5       120.00(13)          11_665     .     8_667         no
 C4      C5      C5       120.00(13)             .       .     8_667         no
 C4      C5      C4         120.0(2)             .       .    11_665         no
 C2      C3      H3         120.0(2)             .       .       .           no
 C2      C3      H3         120.0(2)          11_665     .       .           no
 C2      C4      H4         120.0(4)             .       .       .           no
 C5      C4      H4         120.0(4)             .       .       .           no
 C1_1    C1_1    C2_1       44.6(10)           5_555     .       .           no
 C2_1    C1_1    C2_1       89.9(12)             .       .     5_555         no
 C1_1    C1_1    C2_1       87.5(15)           5_555     .     5_555         no
 C1_1    C2_1    C1_1       48.0(12)             .       .     5_555         no
 C1_1    C2_1    C2_1        35.1(7)             .       .     5_555         no
 C1_1    C2_1    C2_1       55.0(11)           5_555     .     5_555         no
 C2_1    C1_1    D1_1      120.0(12)             .       .       .           yes
 C2_1    C1_1    D2_1      120.0(16)             .       .       .           yes
 C2_1    C1_1    D2_1       76.5(11)             .       .     5_555         yes
 C2_1    C1_1    D4_1      141.2(10)             .       .     5_555         yes
 D1_1    C1_1    D2_1      120.0(17)             .       .       .           yes
 C1_1    C1_1    D1_1      155.2(13)           5_555     .       .           yes
 C2_1    C1_1    D1_1       71.8(15)           5_555     .       .           yes
 D1_1    C1_1    D2_1      150.2(16)             .       .     5_555         yes
 D1_1    C1_1    D4_1       35.0(13)             .       .     5_555         yes
 C1_1    C1_1    D2_1       78.8(14)           5_555     .       .           yes
 C2_1    C1_1    D2_1      108.3(17)           5_555     .       .           yes
 D2_1    C1_1    D2_1       50.6(13)             .       .     5_555         yes
 D2_1    C1_1    D4_1       92.3(15)             .       .     5_555         yes
 C1_1    C1_1    D2_1       53.8(11)           5_555     .     5_555         yes
 C1_1    C1_1    D4_1      139.4(17)           5_555     .     5_555         yes
 C2_1    C1_1    D2_1      136.3(18)           5_555     .     5_555         yes
 C2_1    C1_1    D4_1       57.6(14)           5_555     .     5_555         yes
 D2_1    C1_1    D4_1      141.3(13)           5_555     .     5_555         yes
 C1_1    C2_1    D3_1      120.0(16)             .       .       .           yes
 C1_1    C2_1    D4_1      120.1(12)             .       .       .           yes
 C1_1    C2_1    D1_1      106.9(13)             .       .     5_555         yes
 D3_1    C2_1    D4_1      119.9(17)             .       .       .           yes
 C1_1    C2_1    D3_1      156.8(19)           5_555     .       .           yes
 C2_1    C2_1    D3_1      103.3(13)           5_555     .       .           yes
 D1_1    C2_1    D3_1      121.0(16)           5_555     .       .           yes
 C1_1    C2_1    D4_1       75.6(15)           5_555     .       .           yes
 C2_1    C2_1    D4_1      126.2(15)           5_555     .       .           yes
 D1_1    C2_1    D4_1       36.4(13)           5_555     .       .           yes
 C1_1    C2_1    D1_1       60.0(14)           5_555     .     5_555         yes
 C2_1    C2_1    D1_1       94.9(13)           5_555     .     5_555         yes
 C1_2    C1_2    C2_2        4.1(19)          14_556     .       .           no
 C2_2    C1_2    C2_2         167(9)             .       .    14_556         no
 C1_2    C1_2    C2_2         162(9)          14_556     .    14_556         no
 C1_2    C2_2    C1_2          14(7)             .       .    14_556         no
 C1_2    C2_2    C2_2        2.6(16)             .       .    14_556         no
 C1_2    C2_2    C2_2          11(8)          14_556     .    14_556         no
 C2_2    C1_2    D1_2        120(11)             .       .       .           yes
 C2_2    C1_2    D2_2        120(11)             .       .       .           yes
 C2_2    C1_2    D3_2        131(10)             .       .    14_556         yes
 C2_2    C1_2    D4_2        133(10)             .       .    14_556         yes
 D1_2    C1_2    D2_2        120(14)             .       .       .           yes
 C1_2    C1_2    D1_2        120(11)          14_556     .       .           yes
 C2_2    C1_2    D1_2         64(18)          14_556     .       .           yes
 D1_2    C1_2    D3_2         27(15)             .       .    14_556         yes
 D1_2    C1_2    D4_2        106(13)             .       .    14_556         yes
 C1_2    C1_2    D2_2        119(12)          14_556     .       .           yes
 C2_2    C1_2    D2_2         58(18)          14_556     .       .           yes
 D2_2    C1_2    D3_2        103(14)             .       .    14_556         yes
 D2_2    C1_2    D4_2         19(13)             .       .    14_556         yes
 C1_2    C1_2    D3_2        130(10)          14_556     .    14_556         yes
 C1_2    C1_2    D4_2        133(11)          14_556     .    14_556         yes
 C2_2    C1_2    D3_2         46(17)          14_556     .    14_556         yes
 C2_2    C1_2    D4_2         50(17)          14_556     .    14_556         yes
 D3_2    C1_2    D4_2         96(12)          14_556     .    14_556         yes
 C1_2    C2_2    D3_2        120(11)             .       .       .           yes
 C1_2    C2_2    D4_2        121(11)             .       .       .           yes
 C1_2    C2_2    D1_2        104(10)             .       .    14_556         yes
 C1_2    C2_2    D2_2        105(12)             .       .    14_556         yes
 D3_2    C2_2    D4_2        119(14)             .       .       .           yes
 C1_2    C2_2    D3_2         122.00          14_556     .       .           yes
 C2_2    C2_2    D3_2        121(10)          14_556     .       .           yes
 D1_2    C2_2    D3_2         32(16)          14_556     .       .           yes
 D2_2    C2_2    D3_2        131(16)          14_556     .       .           yes
 C1_2    C2_2    D4_2        117(19)          14_556     .       .           yes
 C2_2    C2_2    D4_2        120(11)          14_556     .       .           yes
 D1_2    C2_2    D4_2        129(15)          14_556     .       .           yes
 D2_2    C2_2    D4_2         23(16)          14_556     .       .           yes
 C1_2    C2_2    D1_2        100(19)          14_556     .    14_556         yes
 C1_2    C2_2    D2_2         106.00          14_556     .    14_556         yes
 C2_2    C2_2    D1_2        103(10)          14_556     .    14_556         yes
 C2_2    C2_2    D2_2        105(12)          14_556     .    14_556         yes
 D1_2    C2_2    D2_2        150(15)          14_556     .    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         -35.9(9)     .       .       .       .   no
 O3      V       O2      C1        -122.8(9)   4_564     .       .       .   no
 O3      V       O2      C1         56.1(10)   5_556     .       .       .   no
 O2      V       O2      C1        146.5(10)   8_666     .       .       .   no
 V       O2      C1      O3         -2.9(15)     .       .       .       .   no
 V       O2      C1      C2         177.2(6)     .       .       .       .   no
 V       O3      C1      O2         32.2(15)   2_645     .       .       .   no
 V       O3      C1      C2        -147.8(6)   2_645     .       .       .   no
 O2      C1      C2      C3          24.9(8)     .       .       .       .   no
 O2      C1      C2      C4        -151.2(6)     .       .       .       .   no
 O3      C1      C2      C3        -155.1(7)     .       .       .       .   no
 O3      C1      C2      C4          28.8(9)     .       .       .       .   no
 C1      C2      C3      C2        -176.1(4)     .       .       .    11_665 no
 C4      C2      C3      C2           0.0(3)     .       .       .    11_665 no
 C1      C2      C4      C5         176.1(4)     .       .       .       .   no
 C3      C2      C4      C5           0.0(4)     .       .       .       .   no
 C2      C4      C5      C5       179.98(19)     .       .       .     8_667 no
 C2      C4      C5      C4           0.0(3)     .       .       .    11_665 no
 
