# Towards ab initio screening of co-crystal formation through lattice energy calculations and crystal structure prediction of nicotinamide, isonicotinamide, picolinamide and paracetamol multi-component crystals
#
# H.C. Stephen Chan, John Kendrick, Marcus A. Neumann and Frank J. J. Leusen
#
# Proposed VIGDAR crystal structure
#
data_Proposed_VIGDAR_structure
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 2_1/a'
_symmetry_Int_Tables_number 14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z
3 -x,-y,-z
4 x+1/2,-y+1/2,z
_cell_length_a 46.670895382142092
_cell_length_b 9.863688532974445
_cell_length_c 5.082037062432978
_cell_angle_alpha 90.000000000000000
_cell_angle_beta 94.585536522770312
_cell_angle_gamma 90.000000000000000
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
S1 S 0.042237396805362 0.443609591165060 0.353781278181615
F1 F 0.253983487748547 0.482577345753083 -0.001731008693473
F2 F 0.224106248226819 0.528384084521899 -0.346037944002994
F3 F 0.223266023119757 0.651454477828127 0.012630583461366
O1 O 0.036645136169698 0.586193848825108 0.294461055819922
O2 O 0.038383246463152 0.391740997972085 0.616657519077619
N1 N 0.164779563140502 0.354223334885292 0.134101474953218
N2 N 0.177976575451711 0.463783870986296 0.036064326767183
C1 C 0.205318891577154 0.426046153634934 0.028739288561038
N3 N 0.021657184686451 0.355015213193189 0.147326732468408
C2 C 0.210230963432712 0.293142635576722 0.120827537987229
C3 C 0.183632209820761 0.247216501146234 0.186447156391480
C4 C 0.226406353260830 0.521555469987974 -0.075352617788659
C5 C 0.176208219192066 0.111005778500885 0.274576333963864
C6 C 0.153725392786531 0.036600693178036 0.144131812507943
C7 C 0.148073381968855 -0.094887480874407 0.224299014114064
C8 C 0.164301334235146 -0.155992573588672 0.436367680048258
C9 C 0.186805666606323 -0.081090669808887 0.564594270746701
C10 C 0.192850563543792 0.050081719568865 0.484461457035711
C11 C 0.157958011929217 -0.297843913970790 0.521647120984470
C12 C 0.135513693753404 0.369832014158340 0.187475623013117
C13 C 0.123839889115864 0.298781665978510 0.391587554084699
C14 C 0.095316526016201 0.320545570257466 0.442720417417312
C15 C 0.078816577384858 0.415039472927763 0.292988744160982
C16 C 0.090550623086181 0.487343004364365 0.090708332294128
C17 C 0.118812741461062 0.464240503201695 0.037054177853903
C18 C 0.068898514026768 1.049067043735567 -0.018244802836547
C19 C 0.049348052087724 0.944267365616094 0.019722385779554
C20 C 0.051199485431983 0.826420394851333 -0.131130298282985
C21 C 0.072336782689699 0.818798200266400 -0.309082025677924
C22 C 0.090535617082954 0.929314113569399 -0.333326850956183
C23 C 0.027546913026673 0.965962575710821 0.214663664177594
N4 N 0.089041117228832 1.043414420248735 -0.190509286319059
N5 N 0.012756330851213 0.859774363726380 0.293630622400774
O3 O 0.023338560251514 1.083925720977224 0.300389194758274
H1 H 0.068089403535364 1.141384145233347 0.098460529817097
H2 H 0.036152500552332 0.742909479438161 -0.115914068804423
H3 H 0.073949437371877 0.730036566161957 -0.434204524286422
H4 H 0.107028579034227 0.927458136953825 -0.473785496207253
H5 H -0.001433697007558 0.876733430797111 0.436498889732898
H6 H 0.018877157808106 0.762613190579597 0.259567486624654
H7 H 0.230060688470423 0.236229824864224 0.131455081194173
H8 H 0.140473237565683 0.080941367722261 -0.019867319830437
H9 H 0.130671509447535 -0.151705713749689 0.119023979164172
H10 H 0.199599341354576 -0.125754480871146 0.731127717519513
H11 H 0.210316439778800 0.106883798836538 0.587869482058744
H12 H 0.135102701884729 -0.322582051106584 0.480355157534191
H13 H 0.170106730980191 -0.371568486034701 0.412462078050944
H14 H 0.163954469537779 -0.313309067990278 0.732400260104660
H15 H 0.128377682511106 0.519734503380453 -0.118304591777941
H16 H 0.077581540533332 0.561105780046914 -0.024235732854364
H17 H 0.086437812557106 0.264016802712328 0.600989423278454
H18 H 0.136778732997926 0.227620364589685 0.513135771098274
H19 H 0.023408366916323 0.251230205185038 0.182043701230099
H20 H 0.023507205992450 0.381935359949345 -0.046043017990533
#END
