#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/25/2202539.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_2202539
loop_
_publ_author_name
'Ng, Seik Weng'
_publ_section_title
;
 Bis(diisopropylammonium) 2,6-naphthalenedicarboxylate
;
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              o1028
_journal_page_last               o1029
_journal_volume                  59
_journal_year                    2003
_chemical_formula_moiety         '2C6 H16 N 1+, C12 H6 O4 2-'
_chemical_formula_sum            'C24 H38 N2 O4'
_chemical_formula_weight         418.56
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                67.7490(10)
_cell_angle_beta                 88.1790(10)
_cell_angle_gamma                75.3890(10)
_cell_formula_units_Z            1
_cell_length_a                   7.8718(7)
_cell_length_b                   8.5597(7)
_cell_length_c                   10.1327(9)
_cell_measurement_temperature    298(2)
_cell_volume                     609.92(9)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.140
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2202539
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
O1 0.1618(2) 0.7424(2) 0.0754(2) 0.0718(5) Uani d . 1 . . O
O2 0.0445(2) 0.5200(2) 0.1817(2) 0.0703(5) Uani d . 1 . . O
N1 -0.0312(2) 0.7867(2) -0.1596(2) 0.0480(5) Uani d D 1 . . N
C1 0.1489(3) 0.6093(3) 0.1786(3) 0.0522(6) Uani d . 1 . . C
C2 0.2649(2) 0.5541(3) 0.3127(2) 0.0438(5) Uani d . 1 . . C
C3 0.4116(3) 0.6094(3) 0.3098(2) 0.0492(6) Uani d . 1 . . C
C4 0.5243(2) 0.5559(2) 0.4347(2) 0.0430(5) Uani d . 1 . . C
C5 0.2194(3) 0.4437(3) 0.4432(2) 0.0540(6) Uani d . 1 . . C
C6 0.3210(3) 0.3924(3) 0.5664(2) 0.0560(6) Uani d . 1 . . C
C7 0.0867(3) 0.8525(3) -0.2746(2) 0.0557(6) Uani d . 1 . . C
C8 0.1107(4) 1.0249(3) -0.2835(3) 0.0859(9) Uani d . 1 . . C
C9 0.2587(3) 0.7146(3) -0.2438(3) 0.0801(8) Uani d . 1 . . C
C10 -0.2124(3) 0.9000(3) -0.1695(2) 0.0570(6) Uani d . 1 . . C
C11 -0.3107(3) 0.9439(3) -0.3092(3) 0.0828(9) Uani d . 1 . . C
C12 -0.3063(3) 0.8026(4) -0.0440(3) 0.0890(9) Uani d . 1 . . C
H1n1 0.028 0.765 -0.077 0.038(6) Uiso d D 1 . . H
H1n2 -0.038 0.685 -0.155 0.061(7) Uiso d D 1 . . H
H3 0.4400 0.6847 0.2234 0.059 Uiso calc R 1 . . H
H5 0.1186 0.4049 0.4459 0.065 Uiso calc R 1 . . H
H6 0.2866 0.3219 0.6523 0.067 Uiso calc R 1 . . H
H7 0.0326 0.8689 -0.3663 0.067 Uiso calc R 1 . . H
H8a -0.0014 1.1096 -0.3055 0.129 Uiso calc R 1 . . H
H8b 0.1878 1.0639 -0.3572 0.129 Uiso calc R 1 . . H
H8c 0.1611 1.0113 -0.1935 0.129 Uiso calc R 1 . . H
H9a 0.2378 0.6074 -0.2402 0.120 Uiso calc R 1 . . H
H9b 0.3125 0.6961 -0.1535 0.120 Uiso calc R 1 . . H
H9c 0.3357 0.7523 -0.3179 0.120 Uiso calc R 1 . . H
H10 -0.2045 1.0086 -0.1616 0.068 Uiso calc R 1 . . H
H11a -0.2499 1.0069 -0.3867 0.124 Uiso calc R 1 . . H
H11b -0.4274 1.0147 -0.3117 0.124 Uiso calc R 1 . . H
H11c -0.3173 0.8380 -0.3184 0.124 Uiso calc R 1 . . H
H12a -0.2425 0.7780 0.0438 0.134 Uiso calc R 1 . . H
H12b -0.3125 0.6948 -0.0500 0.134 Uiso calc R 1 . . H
H12c -0.4231 0.8732 -0.0466 0.134 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
O1 0.0900(10) 0.0700(10) 0.0520(10) -0.0310(10) -0.0210(10) -0.0110(10)
O2 0.0770(10) 0.0630(10) 0.0800(10) -0.0230(10) -0.0220(10) -0.0300(10)
N1 0.0530(10) 0.0450(10) 0.0460(10) -0.0120(10) -0.0100(10) -0.0170(10)
C1 0.0550(10) 0.0500(10) 0.058(2) -0.0080(10) -0.0110(10) -0.0300(10)
C2 0.0470(10) 0.0410(10) 0.0470(10) -0.0120(10) -0.0020(10) -0.0200(10)
C3 0.0570(10) 0.0440(10) 0.0470(10) -0.0130(10) -0.0020(10) -0.0170(10)
C4 0.0440(10) 0.0410(10) 0.0470(10) -0.0120(10) 0.0020(10) -0.0190(10)
C5 0.0500(10) 0.061(2) 0.056(2) -0.0210(10) -0.0020(10) -0.0240(10)
C6 0.0580(10) 0.061(2) 0.053(2) -0.0280(10) 0.0080(10) -0.0190(10)
C7 0.0670(10) 0.0560(10) 0.0480(10) -0.0240(10) 0.0050(10) -0.0190(10)
C8 0.107(2) 0.061(2) 0.099(2) -0.042(2) 0.034(2) -0.028(2)
C9 0.072(2) 0.075(2) 0.099(2) -0.024(2) 0.026(2) -0.038(2)
C10 0.0540(10) 0.0530(10) 0.062(2) -0.0070(10) -0.0080(10) -0.0240(10)
C11 0.067(2) 0.083(2) 0.087(2) -0.0010(10) -0.025(2) -0.031(2)
C12 0.062(2) 0.116(2) 0.081(2) -0.018(2) 0.014(2) -0.033(2)
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
O1 C1 . 1.245(3) yes
O2 C1 . 1.248(2) yes
N1 C7 . 1.495(3) yes
N1 C10 . 1.491(3) yes
C1 C2 . 1.509(3) yes
C2 C3 . 1.349(3) yes
C2 C5 . 1.402(3) yes
C3 C4 . 1.424(3) yes
C4 C6 2_666 1.396(3) yes
C4 C4 2_666 1.416(4) yes
C5 C6 . 1.364(3) yes
C6 C4 2_666 1.396(3) yes
C7 C8 . 1.504(3) yes
C7 C9 . 1.505(3) yes
C10 C11 . 1.505(3) yes
C10 C12 . 1.518(3) yes
N1 H1n1 . 0.90 no
N1 H1n2 . 0.87 no
C3 H3 . 0.93 no
C5 H5 . 0.93 no
C6 H6 . 0.93 no
C7 H7 . 0.98 no
C8 H8a . 0.96 no
C8 H8b . 0.96 no
C8 H8c . 0.96 no
C9 H9a . 0.96 no
C9 H9b . 0.96 no
C9 H9c . 0.96 no
C10 H10 . 0.98 no
C11 H11a . 0.96 no
C11 H11b . 0.96 no
C11 H11c . 0.96 no
C12 H12a . 0.96 no
C12 H12b . 0.96 no
C12 H12c . 0.96 no