#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/15/2011589.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_2011589
loop_
_publ_author_name
'Combs, Robert A.'
'Farmer, J. Matt'
'Kautz, Jason A.'
_publ_section_title
;
A cyanide-bridged bimetallic complex,
[(DMF)~4~(H~2~O)~3~PrCr(CN)~6~].H~2~O
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              1420
_journal_page_last               1422
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[CrPr(CN)6 (C3 H7 NO )4 (H2 O)3 ] , H2 O'
_chemical_formula_moiety         'C18 H36 Cr N10 O8 Pr , H2 O'
_chemical_formula_sum            'C18 H36 Cr N10 O8 Pr'
_chemical_formula_weight         713.48
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 96.121(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.940(3)
_cell_length_b                   8.9381(8)
_cell_length_c                   19.8691(16)
_cell_measurement_temperature    186(2)
_cell_volume                     3167.9(6)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.496
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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               2011589
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, 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_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
Pr .477391(9) .085770(19) .230371(8) .01634(8) Uani d . 1 . . Pr
Cr .28568(3) -.24801(5) .03717(2) .01519(12) Uani d . 1 . . Cr
C1 .19854(19) -.2099(4) .09530(16) .0226(7) Uani d . 1 . . C
N1 .14922(18) -.1898(4) .12633(16) .0339(7) Uani d . 1 . . N
C2 .37116(19) -.2865(4) -.02230(17) .0233(7) Uani d . 1 . . C
N2 .41806(19) -.3067(4) -.05621(17) .0377(8) Uani d . 1 . . N
C3 .24410(19) -.0810(4) -.02857(17) .0245(7) Uani d . 1 . . C
N3 .2189(2) .0106(4) -.06420(18) .0428(9) Uani d . 1 . . N
C4 .2189(2) -.4044(4) -.01672(18) .0267(8) Uani d . 1 . . C
N4 .1809(2) -.4932(4) -.04397(19) .0460(9) Uani d . 1 . . N
C5 .32883(19) -.4164(4) .10186(17) .0229(7) Uani d . 1 . . C
N5 .35469(18) -.5098(4) .13646(16) .0335(7) Uani d . 1 . . N
C6 .35093(18) -.0975(4) .09671(17) .0217(7) Uani d . 1 . . C
N6 .38655(16) -.0187(3) .13294(15) .0287(7) Uani d . 1 . . N
O11 .55179(14) -.0232(3) .14872(14) .0351(6) Uani d . 1 . . O
C11 .5775(2) -.0745(4) .09799(19) .0306(8) Uani d . 1 . . C
H11 .5993 -.0073 .0702 .037 Uiso calc R 1 . . H
N11 .57641(16) -.2151(3) .08057(15) .0277(7) Uani d . 1 . . N
C12 .5402(3) -.3259(5) .1199(2) .0456(11) Uani d . 1 . . C
H12A .5447 -.4230 .1000 .068 Uiso calc R 1 . . H
H12B .4882 -.3011 .1200 .068 Uiso calc R 1 . . H
H12C .5640 -.3267 .1655 .068 Uiso calc R 1 . . H
C13 .6100(3) -.2673(5) .0210(2) .0450(10) Uani d . 1 . . C
H13A .6035 -.3736 .0166 .068 Uiso calc R 1 . . H
H13B .6625 -.2438 .0259 .068 Uiso calc R 1 . . H
H13C .5860 -.2188 -.0186 .068 Uiso calc R 1 . . H
O21 .60530(14) .1801(3) .25858(14) .0391(7) Uani d . 1 . . O
C21 .6561(2) .2132(6) .2239(2) .0460(11) Uani d . 1 . . C
H21 .6435 .2242 .1776 .055 Uiso calc R 1 . . H
N21 .72590(17) .2338(5) .24719(17) .0433(9) Uani d . 1 . . N
C22 .7837(3) .2695(9) .2040(3) .086(2) Uani d . 1 . . C
H22A .8310 .2796 .2312 .129 Uiso calc R 1 . . H
H22B .7715 .3618 .1807 .129 Uiso calc R 1 . . H
H22C .7869 .1907 .1716 .129 Uiso calc R 1 . . H
C23 .7500(3) .2072(11) .3176(3) .106(3) Uani d . 1 . . C
H23A .8026 .2283 .3264 .159 Uiso calc R 1 . . H
H23B .7409 .1045 .3283 .159 Uiso calc R 1 . . H
H23C .7225 .2711 .3449 .159 Uiso calc R 1 . . H
O31 .37847(14) -.0341(3) .28588(13) .0363(6) Uani d . 1 . . O
C31 .34939(19) -.0869(4) .33510(18) .0277(8) Uani d . 1 . . C
H31 .3490 -.0277 .3736 .033 Uiso calc R 1 . . H
N31 .31953(16) -.2196(3) .33602(14) .0251(6) Uani d . 1 . . N
C32 .3163(3) -.3173(5) .2778(2) .0469(11) Uani d . 1 . . C
H32A .2919 -.4091 .2877 .070 Uiso calc R 1 . . H
H32B .3662 -.3384 .2674 .070 Uiso calc R 1 . . H
H32C .2886 -.2694 .2398 .070 Uiso calc R 1 . . H
C33 .2888(2) -.2756(5) .3965(2) .0400(10) Uani d . 1 . . C
H33A .2684 -.3738 .3877 .060 Uiso calc R 1 . . H
H33B .2499 -.2096 .4081 .060 Uiso calc R 1 . . H
H33C .3279 -.2801 .4334 .060 Uiso calc R 1 . . H
O41 .53320(15) -.1322(3) .29067(14) .0337(6) Uani d . 1 . . O
C41 .5361(2) -.1624(4) .3522(2) .0346(9) Uani d . 1 . . C
H41 .5416 -.0832 .3826 .041 Uiso calc R 1 . . H
N41 .53198(19) -.2976(4) .37693(19) .0424(9) Uani d . 1 . . N
C42 .5365(3) -.3220(7) .4500(3) .0726(18) Uani d . 1 . . C
H42A .5324 -.4271 .4590 .109 Uiso calc R 1 . . H
H42B .4963 -.2696 .4680 .109 Uiso calc R 1 . . H
H42C .5836 -.2855 .4710 .109 Uiso calc R 1 . . H
C43 .5228(4) -.4263(6) .3337(3) .083(2) Uani d . 1 . . C
H43A .5210 -.5148 .3609 .125 Uiso calc R 1 . . H
H43B .5643 -.4330 .3071 .125 Uiso calc R 1 . . H
H43C .4770 -.4173 .3043 .125 Uiso calc R 1 . . H
O51 .49086(14) .1869(3) .34625(13) .0302(6) Uani d D 1 . . O
O61 .48596(14) .2975(3) .15271(13) .0302(6) Uani d D 1 . . O
O71 .37463(15) .2710(3) .23634(13) .0346(6) Uani d D 1 . . O
O91 .89607(14) .7655(3) .06465(14) .0326(6) Uani d D 1 . . O
H51A .4532(19) .228(5) .359(2) .056(15) Uiso d D 1 . . H
H51B .525(2) .217(5) .3748(19) .053(14) Uiso d D 1 . . H
H61A .513(2) .304(5) .1209(17) .046(13) Uiso d D 1 . . H
H61B .4533(19) .359(4) .139(2) .039(12) Uiso d D 1 . . H
H71A .366(2) .339(4) .2076(17) .034(11) Uiso d D 1 . . H
H71B .359(3) .294(5) .2726(15) .052(14) Uiso d D 1 . . H
H91A .871(2) .688(3) .054(2) .044(13) Uiso d D 1 . . H
H91B .8627(18) .830(4) .066(2) .036(12) Uiso d D 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
Pr .01563(11) .01580(11) .01755(11) -.00035(7) .00159(6) .00095(7)
Cr .0159(2) .0163(2) .0135(2) .0003(2) .00271(19) .00006(19)
C1 .0237(17) .0232(17) .0206(16) -.0033(14) .0011(14) .0012(13)
N1 .0307(17) .0414(19) .0320(17) -.0015(14) .0153(14) -.0019(14)
C2 .0282(18) .0211(17) .0214(16) .0033(14) .0064(14) .0042(13)
N2 .0398(19) .0368(18) .0401(19) .0095(15) .0204(16) .0088(15)
C3 .0237(17) .0265(18) .0237(17) .0005(15) .0043(14) -.0011(15)
N3 .047(2) .0346(19) .045(2) .0068(16) -.0031(17) .0143(17)
C4 .0314(19) .0247(18) .0237(17) .0007(15) .0008(14) .0021(15)
N4 .053(2) .0323(19) .049(2) -.0107(17) -.0116(18) -.0094(17)
C5 .0242(17) .0239(17) .0211(16) -.0016(14) .0058(13) -.0028(14)
N5 .0408(18) .0298(17) .0299(17) .0101(15) .0043(14) .0096(14)
C6 .0206(16) .0229(17) .0219(16) .0017(14) .0030(13) .0023(14)
N6 .0263(15) .0315(16) .0275(16) -.0033(13) -.0002(13) -.0051(14)
O11 .0336(14) .0345(14) .0392(15) .0032(12) .0127(12) -.0086(12)
C11 .0312(19) .0283(19) .034(2) .0022(15) .0110(16) .0011(16)
N11 .0270(15) .0272(16) .0298(16) .0014(12) .0076(13) -.0030(13)
C12 .052(3) .030(2) .057(3) -.0054(19) .018(2) .000(2)
C13 .052(3) .047(3) .038(2) .007(2) .013(2) -.010(2)
O21 .0225(13) .0586(19) .0356(15) -.0126(13) .0002(11) .0006(13)
C21 .033(2) .070(3) .033(2) -.019(2) -.0030(18) .006(2)
N21 .0236(16) .070(3) .0367(18) -.0164(17) .0061(14) -.0160(18)
C22 .053(3) .139(6) .071(4) -.048(4) .031(3) -.024(4)
C23 .043(3) .217(10) .057(4) -.028(4) .002(3) -.024(5)
O31 .0316(14) .0422(16) .0363(15) -.0132(12) .0093(12) .0093(12)
C31 .0273(18) .0301(19) .0261(18) -.0029(15) .0045(14) .0009(15)
N31 .0288(15) .0225(15) .0246(15) -.0030(12) .0058(12) .0008(12)
C32 .061(3) .037(2) .045(2) -.005(2) .012(2) -.0102(19)
C33 .046(2) .035(2) .040(2) -.0080(18) .0119(19) .0098(18)
O41 .0394(15) .0259(13) .0356(15) .0100(11) .0034(12) .0114(11)
C41 .034(2) .031(2) .039(2) .0094(17) .0055(17) .0096(17)
N41 .0323(18) .041(2) .054(2) .0044(15) .0038(16) .0259(17)
C42 .060(3) .098(4) .064(3) .027(3) .026(3) .055(3)
C43 .109(5) .035(3) .096(5) -.013(3) -.030(4) .022(3)
O51 .0210(13) .0402(15) .0283(14) .0038(12) -.0028(11) -.0135(12)
O61 .0312(14) .0305(14) .0320(14) .0100(11) .0175(12) .0144(11)
O71 .0404(15) .0407(16) .0252(14) .0221(13) .0154(12) .0148(12)
O91 .0268(14) .0306(15) .0382(15) -.0013(12) -.0064(11) .0013(12)
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
Pr O11 . 2.413(2) y
Pr O31 . 2.435(2) y
Pr O41 . 2.445(2) y
Pr O21 . 2.453(2) y
Pr O61 . 2.457(2) y
Pr O51 . 2.461(2) y
Pr O71 . 2.490(3) y
Pr N6 . 2.569(3) y
Cr C2 . 2.062(3) y
Cr C4 . 2.065(4) y
Cr C1 . 2.069(3) y
Cr C3 . 2.069(4) y
Cr C6 . 2.070(3) y
Cr C5 . 2.074(4) y
C1 N1 . 1.145(4) ?
C2 N2 . 1.147(4) ?
C3 N3 . 1.144(5) ?
C4 N4 . 1.144(5) ?
C5 N5 . 1.148(5) ?
C6 N6 . 1.151(4) ?
O11 C11 . 1.240(4) ?
C11 N11 . 1.303(5) ?
N11 C12 . 1.456(5) ?
N11 C13 . 1.460(5) ?
O21 C21 . 1.236(5) ?
C21 N21 . 1.300(5) ?
N21 C23 . 1.438(7) ?
N21 C22 . 1.450(6) ?
O31 C31 . 1.249(4) ?
C31 N31 . 1.302(5) ?
N31 C32 . 1.445(5) ?
N31 C33 . 1.463(5) ?
O41 C41 . 1.247(5) ?
C41 N41 . 1.310(5) ?
N41 C43 . 1.434(7) ?
N41 C42 . 1.462(6) ?
O51 H51A . .835(19) ?
O51 H51B . .839(19) ?
O61 H61B . .831(19) ?
O61 H61A . .842(19) ?
O71 H71B . .824(19) ?
O71 H71A . .838(19) ?
O91 H91B . .834(19) ?
O91 H91A . .841(19) ?
H51B O91 2_645 1.805(19) ?
H61A N2 3_655 1.873(19) ?
H61B N5 1_565 2.117(19) ?
H71A N5 1_565 1.950(19) ?
H71B N1 2 2.035(19) ?
H91A N4 3_655 1.975(19) ?
H91B N3 3_665 2.040(19) ?
H51A N1 2 2.026(19) ?
O51 N1 2 2.849(4) ?
O61 N2 3_655 2.711(4) ?
O61 N5 1_565 2.908(4) ?
O71 N5 1_565 2.785(4) ?
O71 N1 2 2.828(4) ?
O91 N4 3_655 2.807(4) ?
O91 N3 3_665 2.873(4) ?