#------------------------------------------------------------------------------
#$Date: 2008-01-26 13:05:32 +0000 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: svn://www.crystallography.net/cod/cif/2/2005175.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_2005175
_journal_name_full  'Acta Crystallographica'
_journal_year      1996
_journal_volume    'C52'
_journal_page_first     1624
_journal_page_last     1627
_publ_section_title
;
Conformation and Packing of Cobalt(III) Sepulchrate Dihydrogenphosphate
Hexahydrate
;
_chemical_formula_iupac     '[Co (C12 H30 N8)](H2 P3 O10) , 6H2 O'
_chemical_formula_sum     'C12 H44 Co N8 O16 P3 '
_chemical_formula_structural     'Co (C12 N8 H30),H2 P3 O10,6(H2 O)'
_chemical_formula_analytical
;
Cobalt(III)sepulchrate dihydrotriphosphate hexahydrate
;
_chemical_formula_weight     708.38
_symmetry_cell_setting     'triclinic'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
_symmetry_space_group_name_H-M     'P1'
_cell_length_a     10.788(6)
_cell_length_b     8.748(4)
_cell_length_c     8.966(4)
_cell_angle_alpha     103.91(4)
_cell_angle_beta     111.14(3)
_cell_angle_gamma     103.85(5)
_cell_volume     714.7(7)
_cell_formula_units_Z     1
_exptl_crystal_density_diffrn     1.6460
_exptl_crystal_density_meas     1.63
_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
Co  .0  .0  .0  .0159(2)
N1  -.0414(5)  .0923(5) -0.1839(5)  .0234(17)
N2 -0.1604(4)  .0408(5)  .0390(5)  .0243(15)
N3  .1342(4)  .2270(5)  .1736(5)  .0230(15)
N4 -0.1252(4) -0.2218(5) -0.1810(5)  .0244(15)
N5  .0187(5) -0.1064(5)  .1757(6)  .0247(16)
N6  .1723(5)  -.0330(5)  -.0120(6)  .0234(15)
N7  -.0584(5)  .3161(5)  .0236(6)  .0287(18)
N8  .0615(5) -0.3153(5)  -.0193(6)  .030(2)
C1  -.0615(7)  .2597(7) -0.1405(7)  .032(3)
C2 -0.1724(6)  .2102(7)  .0418(9)  .033(3)
C3  .0785(6)  .3675(6)  .1651(8)  .032(2)
C4 -0.1660(6)  -.0407(7) -0.3403(6)  .032(2)
C5 -0.1582(6)  .0061(7)  .1933(7)  .030(2)
C6  .2718(5)  .2607(6)  .1641(7)  .0309(19)
C7 -0.1479(6) -0.2054(7) -0.3484(6)  .032(2)
C8  .2998(5)  .0976(6)  .1400(7)  .031(2)
C9 -0.1162(6) -0.1443(6)  .1925(7)  .029(2)
C10  .1742(6) -0.2080(6)  -.0347(8)  .031(2)
C11  -.0776(6) -0.3668(7) -0.1581(7)  .033(2)
C12  .0639(7) -0.2559(7)  .1469(8)  .034(2)
P1  .46340(10)
              .63530(10)
                        .70250(10)
                                  .0243(4)
P2  .53300(10)
              .33640(10)
                        .7198(2)  .0268(4)
P3  .23640(10)
              .19060(10)
                        .65920(10)
                                  .0235(4)
O1  .6066(3)  .7675(4)  .7838(5)  .0363(13)
O2  .3864(3)  .6216(4)  .8122(4)  .0360(15)
O3  .3638(3)  .6514(4)  .5358(4)  .0371(14)
O4  .4717(3)  .4551(4)  .6246(4)  .0280(12)
O5  .5579(4)  .2167(5)  .5973(6)  .0474(19)
O6  .6502(4)  .4384(5)  .8914(5)  .0447(16)
O7  .4041(3)  .2386(5)  .7504(5)  .0392(16)
O8  .1706(4)  .0445(4)  .6985(4)  .0335(14)
O9  .1889(4)  .1649(6)  .4772(5)  .0544(19)
O10  .2129(4)  .3461(5)  .7555(6)  .0529(19)
O11  .4442(5) -0.1259(6)  .4208(6)  .050(2)
O12  -.0275(5)  .4069(6)  .5106(6)  .053(2)
O13  .1154(4)  .7166(5)  .5184(5)  .049(2)
O14  .6718(6)  .2793(9)  .3729(7)  .079(3)
O15  .6482(10)  .5142(10)  .2092(9)  .107(5)
O16  .5291(8)  .7492(8)  .1814(7)  .078(3)
H11  .022(9)    .351(11) -0.135(10)  .07(2)
H21 -0.147(9)    .254(10) -0.215(10)  .08(2)
H12 -0.258(9)    .194(10)  -.042(11)  .02(2)
H22 -0.179(9)    .267(11)  .153(11)  .03(2)
H13  .085(8)    .411(10)  .278(10)  .044(19)
H23  .138(8)    .426(11)  .143(10)   .03(2)
H14 -0.157(8)    .012(10) -0.424(11)  .044(19)
H24 -0.245(9)    -.032(10) -0.319(10)   .05(2)
H15 -0.244(9)    .005(10)  .180(10)   .073(19)
H25  -.086(9)    .101(11)  .286(11)  .05(2)
H16  .250(8)    .298(10)  .065(10)  .07(2)
H26  .343(8)    .352(11)  .283(10)  .06(2)
H17 -0.239(8)   -0.295(10) -0.448(10)  .02(2)
H27  -.069(9)   -0.207(10) -0.362(10)  .06(2)
H18  .391(8)    .112(10)  .134(10)   .05(2)
H28  .311(8)    .070(10)  .242(10)  .04(2)
H19 -0.188(8)   -0.233(11)  .103(10)   .05(2)
H29  -.097(8)   -0.159(10)  .285(10)  .038(19)
H110  .153(8)   -0.266(10) -0.155(10)  .06(2)
H210  .242(9)   -0.201(10)  .064(11)  .04(2)
H111 -0.139(9)   -0.457(11) -0.147(10)  .04(2)
H211  -.055(8)   -0.418(10) -0.255(10)  .03(2)
H112  -.009(9)   -0.352(11)  .141(10)   .07(2)
H212  .154(8)   -0.228(10)  .239(10)   .04(2)
H1N  .039(9)    .113(11) -0.208(10)  .04(2)
H2N -0.241(9)    -.033(10)  -.050(11)  .05(2)
H3N  .140(8)    .237(10)  .264(11)  .05(2)
H4N -0.203(9)   -0.242(10) -0.185(10)  .05(2)
H5N  .083(9)    -.040(11)  .256(11)  .04(2)
H6N  .173(8)    -.017(10) -0.113(10)  .059(19)
H1P  .402(7)    .737(9)    .503(8)    .074(17)
H2P  .297(7)    .490(9)    .803(8)    .080(17)
H1O1  .496(8)    -.041(10)  .478(10)   .034(18)
H2O1  .495(8)   -0.136(9)    .373(9)    .074(18)
H1O2  .021(7)    .517(9)    .518(9)    .037(17)
H2O2  .041(8)    .380(9)    .562(9)    .075(18)
H1O3  .206(8)    .717(9)    .545(9)    .065(17)
H2O3  .148(7)    .818(10)   .584(9)    .099(16)
H1O4  .745(8)    .273(9)    .411(9)    .057(18)
H2O4  .659(7)    .276(9)    .456(9)    .063(18)
H1O5  .650(7)    .474(9)    .111(10)   .082(17)
H2O5  .676(7)    .465(9)    .270(10)   .088(17)
H1O6  .485(7)    .695(9)    .023(8)    .100(17)
H2O6  .448(8)    .667(9)    .153(9)    .030(19)