#------------------------------------------------------------------------------
#$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $
#$Revision: 26029 $
#$URL: svn://www.crystallography.net/cod/cif/2/2004793.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_2004793
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  52
_journal_year      1996
_journal_page_first     789
_journal_page_last     792
_publ_section_title
;
Bis(triethanolamine)calcium 3,5-Dinitrobenzoate
;
_chemical_formula_iupac     '[Ca (C6 H15 N O3)2] (C7 H3 N2 O6)2'
_chemical_formula_moiety     'C26 H36 Ca N6 O18'
_chemical_formula_sum     'C26 H36 Ca N6 O18'
_chemical_formula_weight     760.68
_symmetry_cell_setting    'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'+x,+y,+z'
'-x,-y,-z'
_symmetry_space_group_name_H-M     'P -1'
_cell_length_a     7.2894(9)
_cell_length_b     14.221(4)
_cell_length_c     17.324(5)
_cell_angle_alpha     106.49(3)
_cell_angle_beta     99.47(2)
_cell_angle_gamma     93.370(10)
_cell_volume     1687.9(8)
_cell_formula_units_Z     2
_exptl_crystal_density_diffrn     1.497
_exptl_crystal_density_meas     1.487
_cell_measurement_temperature     293
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ca .1461(2) -.03450(10)
                      .22833(9) .0321(7)
O1A .6693(7) .1269(4) .1743(4) .056(3)
O2A .4075(8) .1481(4) .0996(4) .066(3)
O3A 1.2102(10) .3777(6) .2248(5) .090(4)
O4A 1.1626(11) .5220(6) .2193(5) .105(5)
O5A .3234(14) .4696(6) .0640(5) .098(5)
O6A .5466(12) .5864(6) .1064(6) .111(6)
N1A 1.1086(12) .4368(7) .2084(5) .067(4)
N2A .4845(16) .5021(7) .0954(6) .075(5)
C1A .5697(11) .1750(6) .1367(5) .042(4)
C2A .6526(10) .2772(5) .1396(4) .039(3)
C3A .8406(11) .3073(6) .1683(5) .045(4)
C4A .9058(12) .4034(6) .1732(5) .050(4)
C5A .7943(14) .4693(6) .1511(5) .057(5)
C6A .6097(12) .4344(6) .1208(5) .049(4)
C7A .5357(11) .3402(6) .1143(5) .049(4)
O1B .9144(12) .4041(8) .5464(7) .131(6)
O2B .8372(10) .2551(8) .5333(5) .093(5)
O3B .4479(15) .6292(6) .6000(6) .121(6)
O4B .2284(18) .5952(6) .6596(6) .126(7)
O5B .1224(9) .2712(5) .6931(4) .073(4)
O6B .3557(8) .1748(4) .6871(4) .060(3)
N1B .3656(18) .5755(6) .6294(5) .087(6)
N2B .2803(13) .2507(6) .6811(5) .073(5)
C1B .8122(12) .3397(9) .5549(6) .056(5)
C2B .6489(12) .3655(7) .5911(5) .055(4)
C3B .5926(14) .4573(7) .5949(6) .061(5)
C4B .4354(15) .4783(6) .6253(5) .060(5)
C5B .3304(13) .4144(6) .6540(5) .054(4)
C6B .3948(11) .3233(6) .6502(5) .044(4)
C7B .5551(11) .2980(6) .6195(5) .045(4)
O7C .1821(8) -.0050(4) .1016(3) .055(3)
O8C .3200(8)
            -0.1741(5) .2140(4) .068(3)
O9C
   -0.1851(8) -.0841(5) .2125(4) .069(3)
N3C .0144(8)
            -0.1909(4) .0922(4) .043(3)
C8C .0098(12)
             -0.1555(6) .0201(5) .054(4)
C9C .1792(11) -.0864(6) .0300(5) .048(4)
C10C .1356(14)
              -0.2705(6) .0919(6) .065(5)
C11C .2188(13)
              -0.2690(7) .1755(7) .065(5)
C12C
    -0.1776(12)
               -0.2231(7) .0994(5) .059(4)
C13C
    -0.2836(11)
               -0.1375(8) .1297(6) .065(5)
O7D .1123(11)
             -0.1066(5) .3389(4) .088(4)
O8D .4665(7) .0372(4) .2554(3) .051(3)
O9D .0180(7) .1226(4) .2548(4) .056(3)
N3D .2670(8) .0890(4) .3819(4) .039(3)
C8D .241(2) .0392(10) .4411(7) .117(8)
C9D .1127(16) -.0486(7) .4155(6) .072(6)
C10D .4580(16) .1169(11) .3911(7) .139(9)
C11D .5671(12) .0757(8) .3375(6) .070(5)
C12D .166(3) .1726(12) .3908(8) .189(11)
C13D .0718(13) .2001(6) .3291(6) .068(5)
H3A .93080 .26130 .18470 .06000
H5A .84580 .53920 .15650 .06000
H7A .39800 .31790 .09220 .06000
H3B .66570 .50620 .57510 .06000
H5B .20960 .43200 .67460 .06000
H7B .60410 .23260 .61750 .06000
H81C
    -0.10930
            -0.12530 .00690 .06000
H82C
    -0.00780
            -0.21260
                    -0.03270 .06000
H91C .29960
           -0.11870 .03320 .06000
H92C .18830
           -0.06390
                   -0.01980 .06000
H101C .23380
            -0.26710 .05720 .06000
H102C .06580
            -0.33680 .05780 .06000
H111C .12360
            -0.28540 .20730 .06000
H112C .29860
            -0.32470 .17730 .06000
H121C
     -0.17420
             -0.26850 .13550 .06000
H122C
     -0.24630
             -0.27180 .04640 .06000
H131C
     -0.29770
             -0.09480 .09140 .06000
H132C
     -0.42070
             -0.15740 .12620 .06000
H81D .21210 .08660 .49250 .06000
H82D .36750 .02310 .46750 .06000
H91D .13050
           -0.08690 .45700 .06000
H92D
    -0.01770
            -0.03010 .42220 .06000
H101D .52020 .12490 .44830 .06000
H102D .46910 .19320 .39680 .06000
H111D .68210 .11950 .34050 .06000
H112D .62870 .02130 .35560 .06000
H121D .23810 .22990 .43350 .06000
H122D .06300 .16060 .42690 .06000
H131D
     -0.04170 .23510 .34420 .06000
H132D .14750 .25630 .32140 .06000
H7C .27620 .03110 .10250 .06000
H8C .43990
          -0.18970 .24160 .06000
H9C
   -0.27680
           -0.12070 .24560 .06000
H7D .02960
          -0.17910 .31970 .06000
H8D .52750 .05560 .20580 .06000
H9D
   -0.09310 .12250 .21740 .06000
_cod_database_code 2004793