data_2010639
_journal_name_full  'Acta Crystallographica, Section C'
_journal_year  2000
_journal_volume  56
_journal_page_first  168
_journal_page_last  170
_publ_section_title
;
Sodium diphenylacetate - an infinite columnar structure
;
loop_
_publ_author_name
  'Paix\~ao, J. A.'
  'Nascimento, F. V.'
  'Matos Beja, A.'
  'Ramos Silva, M.'
_chemical_formula_moiety  'C14 H11 O2 - , Na +'
_chemical_formula_sum  'C14 H11 Na O2'
_chemical_formula_iupac  'Na (C14 H11 O2)'
_chemical_formula_weight  234.22
_symmetry_cell_setting  tetragonal
_symmetry_space_group_name_H-M  'P -4 21 c'
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
  'y, -x, -z'
  '-x, -y, z'
  '-y, x, -z'
  'x+1/2, -y+1/2, -z+1/2'
  '-x+1/2, y+1/2, -z+1/2'
  '-y+1/2, -x+1/2, z+1/2'
  'y+1/2, x+1/2, z+1/2'
_cell_length_a  18.944(3)
_cell_length_b  18.944(3)
_cell_length_c  6.3326(11)
_cell_angle_alpha  90.00
_cell_angle_beta  90.00
_cell_angle_gamma  90.00
_cell_volume  2272.6(6)
_cell_formula_units_Z  8
_cell_measurement_temperature  293(2)
_exptl_crystal_density_diffrn  1.369
_diffrn_ambient_temperature  293(2)
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
  Na  .08568(7)  .00910(7)  .20517(17)  .0414(3) Uani d . 1 . . Na
  O1  .01543(11)  -.09003(11)  .1643(3)  .0397(5) Uani d . 1 . . O
  O2  .03012(12)  -.13453(12)  .4847(3)  .0470(5) Uani d . 1 . . O
  C1  .01654(14)  -.14054(15)  .2963(4)  .0313(6) Uani d . 1 . . C
  C2  -.00060(15)  -.21367(15)  .1967(4)  .0342(6) Uani d . 1 . . C
  H2  .0342  -.2215  .0848  .041 Uiso calc R 1 . . H
  C3  .00578(17)  -.27570(15)  .3495(4)  .0371(7) Uani d . 1 . . C
  C4  .06853(18)  -.28642(18)  .4576(5)  .0447(8) Uani d . 1 . . C
  H4  .1050  -.2539  .4436  .054 Uiso calc R 1 . . H
  C5  .0776(2)  -.34433(18)  .5851(6)  .0533(9) Uani d . 1 . . C
  H5  .1197  -.3502  .6585  .064 Uiso calc R 1 . . H
  C6  .0251(2)  -.39347(18)  .6048(6)  .0585(10) Uani d . 1 . . C
  H6  .0318  -.4330  .6895  .070 Uiso calc R 1 . . H
  C7  -.0373(2)  -.38408(17)  .4990(6)  .0542(9) Uani d . 1 . . C
  H7  -.0731  -.4173  .5129  .065 Uiso calc R 1 . . H
  C8  -.04725(18)  -.32574(16)  .3721(5)  .0440(8) Uani d . 1 . . C
  H8  -.0898  -.3199  .3011  .053 Uiso calc R 1 . . H
  C9  -.07202(16)  -.20896(15)  .0900(5)  .0355(7) Uani d . 1 . . C
  C10  -.08229(19)  -.23812(17)  -.1077(5)  .0474(8) Uani d . 1 . . C
  H10  -.0447  -.2593  -.1777  .057 Uiso calc R 1 . . H
  C11  -.1485(2)  -.2360(2)  -.2027(6)  .0582(10) Uani d . 1 . . C
  H11  -.1556  -.2568  -.3339  .070 Uiso calc R 1 . . H
  C12  -.20331(19)  -.2028(2)  -.1010(7)  .0569(10) Uani d . 1 . . C
  H12  -.2475  -.2006  -.1649  .068 Uiso calc R 1 . . H
  C13  -.1934(2)  -.17306(19)  .0930(7)  .0531(10) Uani d . 1 . . C
  H13  -.2307  -.1504  .1608  .064 Uiso calc R 1 . . H
  C14  -.12838(18)  -.17666(16)  .1875(5)  .0426(7) Uani d . 1 . . C
  H14  -.1222  -.1568  .3206  .051 Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
  Na  .0486(7)  .0498(7)  .0257(5)  -.0052(6)  -.0084(6)  -.0012(6)
  O1  .0555(14)  .0337(10)  .0298(10)  -.0036(11)  -.0002(10)  .0033(10)
  O2  .0673(15)  .0506(13)  .0231(9)  .0076(11)  -.0037(11)  -.0072(11)
  C1  .0334(15)  .0344(15)  .0260(14)  -.0008(12)  .0022(12)  -.0017(14)
  C2  .0374(14)  .0382(15)  .0270(12)  .0047(12)  .0045(15)  -.0014(14)
  C3  .0477(17)  .0345(15)  .0291(15)  .0041(13)  -.0017(14)  -.0030(13)
  C4  .0437(17)  .0510(18)  .0395(18)  .0016(14)  -.0039(15)  .0026(16)
  C5  .059(2)  .051(2)  .0493(19)  .0105(17)  -.0131(18)  .0031(17)
  C6  .089(3)  .0368(18)  .049(2)  .0114(18)  -.005(2)  .0069(16)
  C7  .075(2)  .0410(18)  .0471(18)  -.0122(16)  .006(2)  .0063(17)
  C8  .0507(19)  .0394(17)  .0418(18)  -.0047(14)  -.0054(16)  .0004(15)
  C9  .0434(17)  .0301(15)  .0331(15)  -.0017(13)  -.0035(14)  .0028(14)
  C10  .054(2)  .051(2)  .0367(16)  .0049(16)  .0016(16)  -.0055(16)
  C11  .074(3)  .064(2)  .0367(18)  -.010(2)  -.018(2)  -.0067(19)
  C12  .045(2)  .061(2)  .064(3)  -.0045(18)  -.019(2)  .013(2)
  C13  .047(2)  .0471(19)  .065(3)  .0018(16)  .0114(19)  .0099(19)
  C14  .0505(18)  .0413(17)  .0360(16)  -.0016(14)  .0066(17)  .0007(15)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
  Na O2 4_556 2.207(2) yes
  Na O1 . 2.316(2) yes
  Na O1 4 2.344(2) yes
  Na O1 3 2.467(3) yes
  Na Na 3 3.265(3) yes
  Na Na 2 3.476(2) yes
  Na Na 4 3.476(2) n
  O1 C1 . 1.271(3) ?
  O1 Na 2 2.344(2) n
  O1 Na 3 2.467(3) n
  O2 C1 . 1.226(3) n
  O2 Na 2_556 2.207(2) n
  C1 C2 . 1.556(4) ?
  C2 C9 . 1.515(4) ?
  C2 C3 . 1.527(4) ?
  C2 H2 .  .9800 ?
  C3 C4 . 1.387(4) ?
  C3 C8 . 1.389(4) ?
  C4 C5 . 1.373(5) ?
  C4 H4 .  .9300 ?
  C5 C6 . 1.367(5) ?
  C5 H5 .  .9300 ?
  C6 C7 . 1.370(5) ?
  C6 H6 .  .9300 ?
  C7 C8 . 1.380(5) ?
  C7 H7 .  .9300 ?
  C8 H8 .  .9300 ?
  C9 C14 . 1.377(5) ?
  C9 C10 . 1.382(5) ?
  C10 C11 . 1.391(5) ?
  C10 H10 .  .9300 ?
  C11 C12 . 1.374(6) ?
  C11 H11 .  .9300 ?
  C12 C13 . 1.365(5) ?
  C12 H12 .  .9300 ?
  C13 C14 . 1.372(5) ?
  C13 H13 .  .9300 ?
  C14 H14 .  .9300 ?