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#$Date: 2010-01-30 13:59:17 +0000 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2006237.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2006237
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1997
_journal_volume 53
_journal_page_first 699
_journal_page_last 701
_publ_section_title
;
Cyclopentadienylcaesium by High-Resolution X-ray Powder Diffraction
;
loop_
_publ_author_name
 'Robert E. Dinnebier'
 'Falk Olbrich'
 'G\"otz M. Bendele'
_chemical_name_common catena-Cyclopentadienylcesium
_chemical_formula_moiety '[Cs C5 H5]'
_chemical_formula_sum 'C5 H5 Cs'
_chemical_formula_structural '[CsC~5~H~5~]'
_chemical_formula_weight 198.00
_symmetry_cell_setting 'orthorhombic'
_symmetry_space_group_name_H-M 'P n m a'
_symmetry_space_group_name_Hall '-P 2ac 2n'
loop_
_symmetry_equiv_pos_as_xyz
 ' x, y, z'
 '1/2-x, 1/2+y, 1/2+z'
 ' x, 1/2-y, z'
 '1/2-x, -y, 1/2+z'
 '   -x, -y, -z'
 '1/2+x, 1/2-y, 1/2-z'
 '   -x, 1/2+y, -z'
 '1/2+x, y, 1/2-z'
_cell_length_a 11.3664(2)
_cell_length_b 8.8648(2)
_cell_length_c 5.72000(10)
_cell_angle_alpha 90.0
_cell_angle_beta 90.0
_cell_angle_gamma 90.0
_cell_volume 576.35(2)
_cell_formula_units_Z 4
_cell_measurement_temperature 298
_exptl_crystal_density_diffrn 2.281
_diffrn_ambient_temperature 298
_refine_ls_R_factor_obs  .0545
_refine_ls_wR_factor_obs  .0746
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
 Cs  .86290(10)
  .25  .9831(3)  .0600(10)
 1.0
 C1  .5742(5)  .25  .9288(14)  .026(2) 1.0
 C2  .6042(4)  .3789(4)  .7964(8)  .026(2) 1.0
 C3  .6527(5)  .3297(3)  .5823(9)  .026(2) 1.0
 H1  .5363(7)  .25 1.0962(13)  .04 1.0
 H2  .5925(5)  .4915(4)  .8482(9)  .04 1.0
 H3  .6834(7)  .3993(3)  .4469(10)  .04 1.0
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
 Cs  .0340(10)
 .0620(10)
  .0850(10)
   .0  -.002(2)  .0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
 Cs C1 . . 3.296(6) yes
 Cs C1 . 8_556 3.364(6) yes
 Cs C2 . . 3.331(5) yes
 Cs C2 . 3_555 3.331(5) ?
 Cs C2 . 8_556 3.374(5) yes
 Cs C2 . 6_556 3.374(5) ?
 Cs C3 . . 3.386(5) yes
 Cs C3 . 3_555 3.386(5) ?
 Cs C3 . 8_556 3.389(6) yes
 Cs C3 . 6_556 3.389(6) ?
 Cs Cpc . . 3.123(5) yes
 Cs Cpc . 8_556 3.157(6) yes
 Cs C2 . 2_645 3.765(6) yes
 Cs C2 . 4_665 3.765(6) ?
 Cs C3 . 2_645 3.773(6) yes
 Cs C3 . 4_665 3.773(6) ?
 C1 C2 . . 1.412(4) yes
 C2 C3 . . 1.412(4) ?
 C3 C3 . 3_555 1.412(4) ?
 C3 C2 . . 1.412(4) ?
 C2 C1 3_555 . 1.412(4) ?
_cod_database_code 2006237