x23/data/1-4-cyclohexanedione.cif at main · ddmms/x23 · GitHub

1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
data_image0
_chemical_formula_structural       C12H16O4
_chemical_formula_sum              "C12 H16 O4"
_cell_length_a       6.65
_cell_length_b       6.21
_cell_length_c       6.869995991672774
_cell_angle_alpha    90.0
_cell_angle_beta     99.8199865110815
_cell_angle_gamma    90.0

_space_group_name_H-M_alt    "P 1"
_space_group_IT_number       1

loop_
  _space_group_symop_operation_xyz
  'x, y, z'

loop_
  _atom_site_type_symbol
  _atom_site_label
  _atom_site_symmetry_multiplicity
  _atom_site_fract_x
  _atom_site_fract_y
  _atom_site_fract_z
  _atom_site_occupancy
  C   C1        1.0  0.4305969343834833  0.16841564573268922  0.4472464996587555  1.0000
  C   C2        1.0  0.5694026833889138  0.6684115861513688  0.5527479000907031  1.0000
  C   C3        1.0  0.5177126993905182  0.16969651368760064  0.25724176064431686  1.0000
  C   C4        1.0  0.48228580865714493  0.6696997294685989  0.7427542951011472  1.0000
  C   C5        1.0  0.35838781267747005  0.2147283123993559  0.07220365648645215  1.0000
  C   C6        1.0  0.6416083364801638  0.7147327455716587  0.9277937420782528  1.0000
  C   C7        1.0  0.1735270564335333  0.07010675201288244  0.06027988843816384  1.0000
  C   C8        1.0  0.8264699510852636  0.5701102222222222  0.9397201115618361  1.0000
  C   C9        1.0  0.10136130796706538  0.02429323027375201  0.2539504634129767  1.0000
  C   C10       1.0  0.8986394412851524  0.524295919484702  0.7460498630590279  1.0000
  C   C11       1.0  0.20083075460477695  0.16910403864734297  0.4252148230108105  1.0000
  C   C12       1.0  0.7991702273154027  0.6691028099838969  0.5747824115792677  1.0000
  H   H1        1.0  0.6434328728884109  0.2866794573268921  0.27134673099593165  1.0000
  H   H2        1.0  0.3565655036933599  0.7866824734299516  0.7286468119491708  1.0000
  H   H3        1.0  0.5854620303824069  0.008989135265700483  0.24701756596654914  1.0000
  H   H4        1.0  0.41453407154396343  0.5089936247987118  0.752979240221351  1.0000
  H   H5        1.0  0.3013329522724697  0.38099579066022543  0.08068797696673531  1.0000
  H   H6        1.0  0.6986587998114941  0.8810020611916264  0.9193121692809048  1.0000
  H   H7        1.0  0.42278143582095745  0.19886695652173914  0.9360131076293995  1.0000
  H   H8        1.0  0.5772153198978828  0.6988659001610307  0.06398402946225186  1.0000
  H   H9        1.0  0.13747421905906085  0.8538005072463768  0.2891153509795637  1.0000
  H   H10       1.0  0.8625287104152822  0.35380249114331724  0.7108897706423374  1.0000
  H   H11       1.0  0.9345555203660395  0.03943410144927536  0.22945220656666676  1.0000
  H   H12       1.0  0.06544448011297109  0.5394392657004831  0.7705490934123562  1.0000
  H   H13       1.0  0.15237838029617437  0.337332307568438  0.39173650163826895  1.0000
  H   H14       1.0  0.8476209589870346  0.8373315072463767  0.6082621466789967  1.0000
  H   H15       1.0  0.15555250148336888  0.12383981642512076  0.5661135827126426  1.0000
  H   H16       1.0  0.8444512091709966  0.623837803542673  0.4338827950730795  1.0000
  O   O1        1.0  0.5430072328308725  0.16539660225442834  0.608989151084153  1.0000
  O   O2        1.0  0.4569921382685323  0.6653822270531401  0.3910030549507042  1.0000
  O   O3        1.0  0.08783669248068095  0.9910108647342994  0.9042626312166326  1.0000
  O   O4        1.0  0.9121532431730053  0.4910078148148148  0.09573714867328277  1.0000