#------------------------------------------------------------------------------
#$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $
#$Revision: 91933 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/20/2102062.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2102062
loop_
_publ_author_name
'Kaduk, James A.'
_publ_section_title
;
 Terephthalate salts: salts of monopositive cations
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              474
_journal_page_last               485
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C8 H4 Na2 O4'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c 21'
_audit_creation_method           'from EXP file using GSAS2CIF'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   3.54807(5)
_cell_length_b                   10.81599(16)
_cell_length_c                   18.9943(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_wavelength     1.149681
_refine_ls_goodness_of_fit_all   2.60
_refine_ls_number_parameters     53
_refine_ls_number_restraints     16
_refine_ls_shift/esd_max         .10
_refine_ls_shift/esd_mean        .02
_[local]_cod_data_source_file    bk0069.cif
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,+y+1/2,+z
+x,-y+1/2,+z+1/2
-x,-y,+z+1/2
loop_
_atom_type_symbol
C
H
O
NA
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
C1 -.147(4) -.0979(19) -.0964(18) .049(3) Uiso 1.0
C2 -.334 -.0092 -.0548 .049(3) Uiso 1.0
C3 -.434 -.0373 .0152 .049(3) Uiso 1.0
C4 -.346 -.1541 .0437 .049(3) Uiso 1.0
C5 -.159 -.2429 .0021 .049(3) Uiso 1.0
C6 -.059 -.2148 -.0679 .049(3) Uiso 1.0
H2 -.394 .0714 -.0744 .04 Uiso 1.0
H3 -.563 .0239 .0439 .04 Uiso 1.0
H5 -.098 -.3235 .0217 .04 Uiso 1.0
H6 .070 -.2760 -.0966 .04 Uiso 1.0
C7 -.058(7) -.0783(19) -.1727(18) .0187(15) Uiso 1.0
C8 -.419(7) -.175(2) .1208(17) .0187 Uiso 1.0
O1 -.024(4) .032(2) -.1976(19) .0187 Uiso 1.0
O2 -.038(4) -.168(2) -.2133(19) .0187 Uiso 1.0
O3 -.484(4) -.286(2) .1426(19) .0187 Uiso 1.0
O4 -.503(5) -.083(2) .1574(18) .0187 Uiso 1.0
Na1 -1.014(4) .571(3) .1772(3) .0226(13) Uiso 1.0
Na2 .479(2) .319(3) .272530 .0226(13) Uiso 1.0
_cod_database_code 2102062
_journal_paper_doi 10.1107/S0108768199014718