#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/20/2102063.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_2102063
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_paper_doi               10.1107/S0108768199014718
_journal_volume                  56
_journal_year                    2000
_chemical_formula_sum            'C8 H16 N2 O4'
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2b'
_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                   4.0053(5)
_cell_length_b                   11.814(2)
_cell_length_c                   20.186(2)
_computing_structure_refinement  GSAS
_diffrn_radiation_wavelength     1.540629
_refine_ls_goodness_of_fit_all   2.71
_refine_ls_number_parameters     38
_refine_ls_number_restraints     10
_refine_ls_shift/esd_max         .11
_refine_ls_shift/esd_mean        .02
_reflns_number_observed          423
_cod_data_source_file            bk0069.cif
_cod_database_code               2102063
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_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 -.157(5) -.0853(11) .0389(13) .043(6) Uiso 1.0
C2 -.088 -.1934 .0152 .043(6) Uiso 1.0
C3 -.171 -.2222 -.0496 .043(6) Uiso 1.0
C4 -.323 -.1429 -.0907 .043(6) Uiso 1.0
C5 -.392 -.0348 -.0670 .043(6) Uiso 1.0
C6 -.309 -.0059 -.0022 .043(6) Uiso 1.0
C7 -.067 -.0541 .1089 .004(3) Uiso 1.0
C8 -.413 -.1740 -.1607 .004(3) Uiso 1.0
H2 .017 -.2481 .0436 .06 Uiso 1.0
H3 -.123 -.2968 -.0659 .06 Uiso 1.0
H5 -.497 .0199 -.0953 .06 Uiso 1.0
H6 -.357 .0686 .0142 .06 Uiso 1.0
O9 -.070(5) -.1366(19) .15168 .004(3) Uiso 1.0
O10 .001(5) .0464(17) .127(2) .004(3) Uiso 1.0
O11 -.550(5) -.107(2) -.1998(8) .004(3) Uiso 1.0
O12 -.483(5) -.2860(16) -.168(2) .004(3) Uiso 1.0
N13 .504(4) .190(3) .178(2) .04 Uiso 1.0
H13a .445 .2635 .1747 .06 Uiso 1.0
H13b .329 .1462 .1671 .06 Uiso 1.0
H13c .674 .1763 .1498 .06 Uiso 1.0
H13d .569 .1750 .2195 .06 Uiso 1.0
N14 .933(6) .923(3) .282(2) .04 Uiso 1.0
H14a 1.084 .8666 .2784 .06 Uiso 1.0
H14b .911 .9428 .3246 .06 Uiso 1.0
H14c 1.001 .9827 .2580 .06 Uiso 1.0
H14d .735 .8983 .2662 .06 Uiso 1.0
loop_
_atom_type_symbol
C
H
O
N
