
data_MFM-300V4-1C2D2                              

_chemical_name_common               'MFM-300V4-0.7C2D2'
_chemical_formula_moiety               'C8 H3 O5 V, 0.731(C4 D4)'       
_chemical_formula_sum                   'C10.92 H3 D2.92 O5 V'        
_chemical_formula_weight               271.04

_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                                       15.0340(3)
_cell_length_b                                       15.0340(3)
_cell_length_c                                       11.9600(3)
_cell_angle_alpha                                            90
_cell_angle_beta                                             90
_cell_angle_gamma                                            90
_cell_volume                                        2703.21(13)
_cell_formula_units_Z                                 8
_cell_measurement_temperature           7
_pd_char_colour			                'Purple 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
C1_3 C  0.7467(9)  0.5710(6)  0.7900(12)  0.372(4) 16 g ? d ? ?
C2_3 C  0.7306(9)  0.5364(6)  0.7009(12)  0.372(4) 16 g ? d ? ?
D1_3 D  0.7612(14)  0.6021(10)  0.8702(13)  0.372(4) 16 g ? d ? ?
D2_3 D  0.7161(14)  0.5053(10)  0.6206(13)  0.372(4) 16 g ? d ? ?

C1_2 C  0.6930(4)  0.6584(4)  0.543(2)  0.359(4) 16 g ? d ? ?
C2_2 C  0.6324(4)  0.6671(4)  0.477(2)  0.359(4) 16 g ? d ? ?
D1_2 D  0.7476(6)  0.6505(9)  0.602(2)  0.359(4) 16 g ? d ? ?
D2_2 D  0.5778(6)  0.6749(9)  0.418(2)  0.359(4) 16 g ? d ? ?

V V  0.6836  0.3164  0.5000  1.000 16 g ? d ? ?
O1 O  0.7470(3)  0.2500  0.6250  1.000 8 f ? d ? ?
O2 O  0.6224(5)  0.3814(5)  0.6058(4)  1.000 16 g ? d ? ?
O3 O  0.6007(5)  0.2875(3)  0.7465(5)  1.000 16 g ? d ? ?
C1 C  0.5916(3)  0.3631(3)  0.7015(3)  1.000 16 g ? d ? ?
C2 C  0.5439(1)  0.4317(1)  0.7620(3)  1.000 16 g ? d ? ?
C3 C  0.5000  0.5000  0.7031(3)  1.000 8 c ? d ? ?
C4 C  0.5439(1)  0.4317(1)  0.8799(2)  1.000 16 g ? d ? ?
C5 C  0.5000  0.5000  0.9388(2)  1.000 8 c ? d ? ?
H3 H  0.5000  0.5000  0.6201(6)  1.000 8 c ? d ? ?
H4 H  0.5748(3)  0.3835(3)  0.9214(3)  1.000 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         2.035(2)                     .       .                   yes
 V       O2         1.845(6)                     .       .                   yes
 V       O1         2.035(2)                     .     4_564                 yes
 V       O3         1.999(6)                     .     4_564                 yes
 V       O3         1.999(6)                     .     5_556                 yes
 V       O2         1.845(6)                     .     8_666                 yes
 O2      C1         1.265(7)                     .       .                   yes
 O3      C1         1.265(7)                     .       .                   yes
 C1      C2         1.450(5)                     .       .                   no
 C2      C3         1.409(3)                     .       .                   no
 C2      C4         1.410(4)                     .       .                   no
 C4      C5         1.409(2)                     .       .                   no
 C5      C5         1.464(3)                     .     8_667                 no
 C3      H3         0.993(8)                     .       .                   no
 C4      H4         0.994(5)                     .       .                   no
 C1_3    C2_3      1.210(19)                     .       .                   no
 C1_3    D1_3        1.09(2)                     .       .                   yes
 C1_3    D1_3        1.18(2)                     .     7_656                 yes
 C2_3    D2_3        1.09(2)                     .       .                   yes
 C1_2    C2_2        1.21(2)                     .       .                   no
 C1_2    C1_2        1.27(3)                     .    14_556                 no
 C1_2    C2_2      0.601(16)                     .    14_556                 no
 C2_2    C2_2        0.92(2)                     .    14_556                 no
 C1_2    D1_2        1.09(2)                     .       .                   yes
 C1_2    D2_2      1.327(16)                     .    14_556                 yes
 C2_2    D2_2        1.09(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          89.4(2)             .       .       .           yes
 O1      V       O1        94.60(10)             .       .     4_564         yes
 O1      V       O3          87.4(2)             .       .     4_564         yes
 O1      V       O3          83.9(2)             .       .     5_556         yes
 O1      V       O2         175.5(2)             .       .     8_666         yes
 O1      V       O2         175.5(2)           4_564     .       .           yes
 O2      V       O3          94.2(3)             .       .     4_564         yes
 O2      V       O3          95.1(3)             .       .     5_556         yes
 O2      V       O2          86.7(3)             .       .     8_666         yes
 O1      V       O3          83.9(2)           4_564     .     4_564         yes
 O1      V       O3          87.4(2)           4_564     .     5_556         yes
 O1      V       O2          89.4(2)           4_564     .     8_666         yes
 O3      V       O3         167.2(3)           4_564     .     5_556         yes
 O2      V       O3          95.1(3)           8_666     .     4_564         yes
 O2      V       O3          94.2(3)           8_666     .     5_556         yes
 V       O1      V          124.1(2)             .       .     2_645         yes
 V       O2      C1         133.5(6)             .       .       .           yes
 V       O3      C1         141.1(5)           2_645     .       .           yes
 O2      C1      O3         122.7(6)             .       .       .           yes
 O2      C1      C2         118.6(5)             .       .       .           yes
 O3      C1      C2         118.7(4)             .       .       .           yes
 C1      C2      C3         120.0(3)             .       .       .           no
 C1      C2      C4         119.9(2)             .       .       .           no
 C3      C2      C4         120.0(2)             .       .       .           no
 C2      C3      C2         120.0(3)             .       .    11_665         no
 C2      C4      C5       119.99(16)             .       .       .           no
 C4      C5      C5       119.99(12)             .       .     8_667         no
 C4      C5      C4         120.0(2)             .       .    11_665         no
 C4      C5      C5       119.99(12)          11_665     .     8_667         no
 C2      C3      H3       119.99(18)             .       .       .           no
 C2      C3      H3       119.99(18)          11_665     .       .           no
 C2      C4      H4         120.0(3)             .       .       .           no
 C5      C4      H4         120.0(3)             .       .       .           no
 C2_3    C1_3    D1_3         180(2)             .       .       .           yes
 C2_3    C1_3    D1_3      162.5(18)             .       .     7_656         yes
 D1_3    C1_3    D1_3       17.5(15)             .       .     7_656         yes
 C1_3    C2_3    D2_3         180(2)             .       .       .           yes
 C1_2    C1_2    C2_2        28.0(8)          14_556     .       .           no
 C2_2    C1_2    C2_2       47.5(18)             .       .    14_556         no
 C1_2    C1_2    C2_2          71(3)          14_556     .    14_556         no
 C1_2    C2_2    C1_2          81(2)             .       .    14_556         no
 C1_2    C2_2    C2_2        28.8(8)             .       .    14_556         no
 C1_2    C2_2    C2_2      103.7(17)          14_556     .    14_556         no
 C2_2    C1_2    D1_2         180(2)             .       .       .           yes
 C2_2    C1_2    D2_2      100.0(10)             .       .    14_556         yes
 C1_2    C1_2    D1_2      151.9(13)          14_556     .       .           yes
 C2_2    C1_2    D1_2         133(2)          14_556     .       .           yes
 D1_2    C1_2    D2_2       80.1(14)             .       .    14_556         yes
 C1_2    C1_2    D2_2      125.3(14)          14_556     .    14_556         yes
 C2_2    C1_2    D2_2          54(2)          14_556     .    14_556         yes
 C1_2    C2_2    D2_2         180(2)             .       .       .           yes
 C1_2    C2_2    D2_2          99(3)          14_556     .       .           yes
 C2_2    C2_2    D2_2      151.1(12)          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         -35.2(7)     .       .       .       .   no
 O3      V       O2      C1        -122.6(7)   4_564     .       .       .   no
 O3      V       O2      C1          48.6(7)   5_556     .       .       .   no
 O2      V       O2      C1         142.6(8)   8_666     .       .       .   no
 V       O2      C1      O3          1.6(11)     .       .       .       .   no
 V       O2      C1      C2        -178.4(5)     .       .       .       .   no
 V       O3      C1      O2         29.3(11)   2_645     .       .       .   no
 V       O3      C1      C2        -150.7(5)   2_645     .       .       .   no
 O2      C1      C2      C3          26.8(6)     .       .       .       .   no
 O2      C1      C2      C4        -151.1(4)     .       .       .       .   no
 O3      C1      C2      C3        -153.2(4)     .       .       .       .   no
 O3      C1      C2      C4          28.9(6)     .       .       .       .   no
 C1      C2      C3      C2        -177.9(2)     .       .       .    11_665 no
 C4      C2      C3      C2         0.00(17)     .       .       .    11_665 no
 C1      C2      C4      C5         177.9(2)     .       .       .       .   no
 C3      C2      C4      C5           0.0(2)     .       .       .       .   no
 C2      C4      C5      C5        180.00(9)     .       .       .     8_667 no
 C2      C4      C5      C4         0.00(17)     .       .       .    11_665 no
