#------------------------------------------------------------------------------
#$Date: 2015-02-19 14:26:16 +0200 (Thu, 19 Feb 2015) $
#$Revision: 3074 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2000000-cif-special-values.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_2000000
loop_
_publ_author_name
A.Gonzalez
A.Beltran
'A.le Bail'
_journal_name_full
'Acta Crystallogr.,Sect.C:Cryst.Struct.Commun.'
_journal_page_first              1624
_journal_volume                  47
_journal_year                    1991
_chemical_formula_sum            'C16 H44 Co Nd2 O26'
_chemical_temperature_decomposition 293?
_chemical_temperature_sublimation .?
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                111.64(1)
_cell_angle_beta                 107.94(1)
_cell_angle_gamma                93.45(1)
_cell_formula_units_Z            1
_cell_length_a                   8.243(2)
_cell_length_b                   10.368(3)
_cell_length_c                   11.497(3)
_cell_measurement_temperature    .5
_cell_volume                     851.974
_diffrn_ambient_temperature      .mistake
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.95
_exptl_crystal_density_meas_temp insert?
_refine_ls_R_factor_gt           0.024
_refine_ls_wR_factor_gt          0.024
_[local]_cod_chemical_formula_sum_orig 'C16 H44 Co1 Nd2 O26'
_cod_database_code               2000000
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Nd1 Nd 0.08652(1) 0.91889(1) 0.33204(1)
Co1 Co 0.00000 1.00000 0.00000
O1 O 0.1104(2) 1.1320(2) 0.5666(2)
O2 O 0.2765(3) 1.1607(2) 0.4591(2)
O3 O 0.1692(2) 0.9534(2) 0.1531(1)
O4 O 0.3817(2) 0.9169(2) 0.2987(2)
loop_
_atom_type_symbol
_atom_type_radius_bond
C 0.68
H 0.23
Co 1.33
Nd 1.81
O 0.68
