Core dictionary (coreCIF) version 2.4

Category ATOM_SITE

Name:
'_atom_site_[]'

Definition:

   Data items in the ATOM_SITE category record details about
   the atom sites in a crystal structure, such as the positional
   coordinates, atomic displacement parameters, and magnetic moments
   and directions.

Examples:

Example 1 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].

 
    loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    _atom_site_adp_type
    _atom_site_calc_flag
    _atom_site_calc_attached_atom
      O1   .4154(4)  .5699(1)  .3026(0)  .060(1)  Uani  ?    ?
      C2   .5630(5)  .5087(2)  .3246(1)  .060(2)  Uani  ?    ?
      C3   .5350(5)  .4920(2)  .3997(1)  .048(1)  Uani  ?    ?
      N4   .3570(3)  .5558(1)  .4167(0)  .039(1)  Uani  ?    ?
      C5   .3000(5)  .6122(2)  .3581(1)  .045(1)  Uani  ?    ?
      O21  .6958(5)  .4738(2)  .2874(1)  .090(2)  Uani  ?    ?
      C31  .4869(6)  .3929(2)  .4143(2)  .059(2)  Uani  ?    ?
     # - - - - data truncated for brevity - - - -
      H321C  .04(1)  .318(3)   .320(2)   .14000   Uiso  ?    ?
      H322A  .25(1)  .272(4)   .475(3)   .19000   Uiso  ?    ?
      H322B  .34976  .22118    .40954    .19000   Uiso  calc C322
      H322C  .08(1)  .234(4)   .397(3)   .19000   Uiso  ?    ?

Example 2 - based on data set TOZ of Willis, Beckwith & Tozer [Acta Cryst. (1991), C47, 2276-2277].

 
    loop_
    _atom_site_aniso_label
    _atom_site_aniso_B_11
    _atom_site_aniso_B_22
    _atom_site_aniso_B_33
    _atom_site_aniso_B_12
    _atom_site_aniso_B_13
    _atom_site_aniso_B_23
    _atom_site_aniso_type_symbol
     O1   .071(1) .076(1) .0342(9) .008(1)   .0051(9) -.0030(9) O
     C2   .060(2) .072(2) .047(1)  .002(2)   .013(1)  -.009(1)  C
     C3   .038(1) .060(2) .044(1)  .007(1)   .001(1)  -.005(1)  C
     N4   .037(1) .048(1) .0325(9) .0025(9)  .0011(9) -.0011(9) N
     C5   .043(1) .060(1) .032(1)  .001(1)  -.001(1)   .001(1)  C
     # - - - - data truncated for brevity - - - -
     O21  .094(2) .109(2) .068(1)  .023(2)   .038(1)  -.010(1)  O
     C51  .048(2) .059(2) .049(1)  .002(1)  -.000(1)   .007(1)  C
     C511 .048(2) .071(2) .097(3) -.008(2)  -.003(2)   .010(2)  C
     C512 .078(2) .083(2) .075(2)  .009(2)  -.005(2)   .033(2)  C
     C513 .074(2) .055(2) .075(2)  .004(2)   .001(2)  -.010(2)  C
     # - - - - data truncated for brevity - - - -

Example 3 - based on data set DPTD of Yamin, Suwandi, Fun, Sivakumar & bin Shawkataly [Acta Cryst. (1996), C52, 951-953].

 
    loop_
    _atom_site_label
    _atom_site_chemical_conn_number
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
     S1  1  0.74799(9)  -0.12482(11)  0.27574(9)  0.0742(3)
     S2  2  1.08535(10)  0.16131(9)   0.34061(9)  0.0741(3)
     N1  3  1.0650(2)   -0.1390(2)    0.2918(2)   0.0500(5)
     C1  4  0.9619(3)   -0.0522(3)    0.3009(2)   0.0509(6)
     # - - - - data truncated for brevity - - - -

Example 4 - hypothetical example to illustrate the description of a disordered methyl group.

 
     loop_
      _atom_site_label                  # *_assembly 'M' is a disordered methyl
      _atom_site_occupancy              # with configurations 'A' and 'B':
      _atom_site_disorder_assembly      #
      _atom_site_disorder_group         #    H11B    H11A      H13B
                                        #      .      |      .
   C1     1      .       .              #        .    |    .
   H11A   .5     M       A              #          .  |  .
   H12A   .5     M       A              #             C1 --------C2---
   H13A   .5     M       A              #           / .  \
   H11B   .5     M       B              #         /   .    \
   H12B   .5     M       B              #       /     .      \
   H13B   .5     M       B              #    H12A    H12B    H13A

Type: null

Category: category_overview