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#$Date: 2009-11-14 15:09:05 +0200 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2005905.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_2005905
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  53
_journal_year       1997
_journal_page_first 	217
_journal_page_last 	219
_publ_section_title
;
Chelation of 2,6-Bis(hydroxymethyl)pyridine in
cis-Dichloro(triphenylphosphine-\kP)[2-(oxymethylene-\kO)-6-hydroxymethyl)
pyridine-\kN]oxorhenium(V)--water (2/1)
;
_chemical_formula_sum 	'C50 H48 Cl4 N2 O7 P2 Re2'
_chemical_formula_weight 	1365.0
_symmetry_cell_setting 	orthorhombic
loop_
_symmetry_equiv_pos_as_xyz
 'x,y,z'
 '-x,-y,1/2+z'
 '1/2+x,1/2-y,z'
 '1/2-x,1/2+y,1/2+z'
_symmetry_space_group_name_H-M 	'P n a 21'
_cell_length_a 	16.331(6)
_cell_length_b 	29.61(1)
_cell_length_c 	10.854(5)
_cell_angle_alpha 	90.
_cell_angle_beta 	90.
_cell_angle_gamma 	90.
_cell_volume 	5249(4)
_cell_formula_units_Z 	4
_exptl_crystal_density_diffrn 	1.727
_cell_measurement_temperature 	296
_refine_ls_R_factor_obs 	0.0443
_refine_ls_wR_factor_obs 	0.0597
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
 Re(1) .1750(1) .8734(1) .7302 .039(1)
 Cl(1A) .0859(3) .9386(2) .7335(9) .061(2)
 Cl(2A) .1424(3) .8650(2) .5201(7) .060(2)
 P(1A) .2647(2) .8065(1) .7183(7) .034(1)
 O(1A) .1096(7) .8371(4) .7967(15) .050(5)
 O(2A) .2711(8) .9074(5) .6869(13) .047(5)
 O(3A) .0712(10) .8908(7) 1.1470(18) .075(7)
 N(1A) .2264(10) .8964(5) .9072(18) .045(6)
 C(1A) .1925(12) .8956(6) 1.016(2) .044(7)
 C(2A) .2381(15) .9063(8) 1.121(2) .060(9)
 C(3A) .3192(16) .9204(9) 1.108(2) .065(10)
 C(4A) .3493(14) .9231(7) .997(3) .052(8)
 C(5A) .3064(10) .9130(6) .896(2) .040(6)
 C(6A) .3342(11) .9181(6) .766(2) .042(6)
 C(7A) .1013(13) .8874(10) 1.030(2) .077(10)
 C(8A) .2070(10) .7543(10) .721(2) .040(4)
 C(9A) .2275(10) .7184(5) .7975(16) .030(4)
 C(10A) .1876(13) .6782(7) .788(2) .051(5)
 C(11A) .1219(12) .6718(6) .707(2) .044(5)
 C(12A) .1008(13) .7096(7) .637(2) .049(5)
 C(13A) .1409(12) .7489(7) .641(2) .042(5)
 C(14A) .3310(14) .8038(7) .8486(18) .034(5)
 C(15A) .3008(11) .8001(6) .9699(17) .035(4)
 C(16A) .3493(13) .8039(7) 1.066(2) .049(6)
 C(17A) .4300(13) .8099(8) 1.057(2) .044(5)
 C(18A) .4643(15) .8142(8) .938(2) .052(6)
 C(19A) .4146(13) .8105(7) .838(2) .046(5)
 C(20A) .3316(3) .8001(7) .5850(17) .031(5)
 C(21A) .3653(13) .7551(8) .563(2) .053(6)
 C(22A) .4205(14) .7484(8) .467(2) .055(6)
 C(23A) .4376(15) .7850(9) .388(2) .057(6)
 C(24A) .4053(16) .8274(9) .410(2) .061(6)
 C(25A) .3508(12) .8351(7) .5115(19) .043(5)
 Re(2) .6286(1) .9172(1) .2141(1) .040(1)
 Cl(1B) .5233(3) .9752(2) .2146(10) .070(2)
 Cl(2B) .5990(3) .9056(2) .0051(7) .060(2)
 P(1B) .7395(2) .8610(2) .2095(6) .031(1)
 O(1B) .5741(7) .8768(4) .2769(12) .045(4)
 O(2B) .7104(9) .9588(5) .1769(16) .065(6)
 O(3B) .5155(13) .9214(7) .628(2) .097(8)
 N(1B) .6690(10) .9449(5) .3928(18) .041(6)
 C(1B) .6353(14) .9400(7) .501(2) .051(8)
 C(2B) .6738(16) .9531(8) .609(3) .073(10)
 C(3B) .7458(19) .9751(9) .600(3) .077(11)
 C(4B) .7794(16) .9818(8) .483(3) .080(12)
 C(5B) .7390(13) .9677(7) .383(3) .058(8)
 C(6B) .7691(12) .9746(6) .2510(17) .045(7)
 C(7B) .5471(16) .9160(11) .509(3) .100(14)
 C(8B) .6997(9) .8043(5) .227(3) .034(3)
 C(9B) .7200(12) .7719(7) .308(2) .041(5)
 C(10B) .6869(14) .7314(9) .310(2) .064(6)
 C(11B) .6312(11) .7170(6) .226(3) .050(4)
 C(12B) .6129(13) .7477(7) .1270(19) .043(5)
 C(13B) .6462(12) .7891(8) .129(2) .049(6)
 C(14B) .8048(13) .8605(7) .0721(19) .038(5)
 C(15B) .8520(13) .8222(7) .053(2) .048(5)
 C(16B) .9095(15) .8206(8) -.044(2) .061(6)
 C(17B) .9169(16) .8563(9) -.113(2) .060(7)
 C(18B) .8701(16) .8933(9) -.099(2) .061(6)
 C(19B) .8153(13) .8961(7) .000(2) .047(5)
 C(20B) .8101(13) .8656(7) .3391(19) .036(5)
 C(21B) .7833(13) .8605(7) .455(2) .045(5)
 C(22B) .8330(15) .8673(8) .552(2) .055(6)
 C(23B) .9124(17) .8809(9) .539(2) .057(6)
 C(24B) .9445(16) .8850(8) .416(2) .060(6)
 C(25B) .8921(14) .8783(7) .319(2) .051(6)
 OW .0596(16) .9793(9) .208(3) .063(7)
 H(2AA) .2144 .9039 1.2019 ?
 H(3AA) .3531 .9259 1.1791 ?
 H(4AA) .4015 .9373 .9841 ?
 H(6AA) .3794 .8981 .7513 ?
 H(6AB) .3531 .9486 .7545 ?
 H(7AA) .0975 .8555 1.0155 ?
 H(7AB) .0691 .9026 .9682 ?
 H(9AA) .2707 .7222 .8565 ?
 H(10A) .2023 .6537 .8412 ?
 H(11A) .0933 .6435 .7018 ?
 H(12A) .0576 .7058 .5782 ?
 H(13A) .1262 .7734 .5876 ?
 H(15A) .2431 .7951 .9793 ?
 H(16A) .3260 .8012 1.1465 ?
 H(17A) .4644 .8121 1.1289 ?
 H(18A) .5221 .8191 .9291 ?
 H(19A) .4380 .8131 .7570 ?
 H(21A) .3512 .7306 .6172 ?
 H(22A) .4436 .7190 .4536 ?
 H(23A) .4748 .7800 .3212 ?
 H(24A) .4194 .8519 .3561 ?
 H(25A) .3277 .8645 .5247 ?
 H(2BA) .6504 .9479 .6891 ?
 H(3BA) .7754 .9851 .6717 ?
 H(4BA) .8303 .9974 .4697 ?
 H(6BA) .8199 .9589 .2390 ?
 H(6BB) .7789 1.0063 .2393 ?
 H(7BA) .5540 .8843 .4932 ?
 H(7BB) .5115 .9282 .4475 ?
 H(9BA) .7570 .7810 .3717 ?
 H(10B) .7005 .7107 .3756 ?
 H(11B) .6077 .6873 .2266 ?
 H(12B) .5759 .7386 .0629 ?
 H(13B) .6327 .8098 .0640 ?
 H(15B) .8453 .7966 .1067 ?
 H(16B) .9417 .7939 -.0568 ?
 H(17B) .9558 .8552 -.1797 ?
 H(18B) .8767 .9189 -.1526 ?
 H(19B) .7831 .9228 .0131 ?
 H(21B) .7275 .8516 .4683 ?
 H(22B) .8130 .8633 .6340 ?
 H(23B) .9481 .8859 .6080 ?
 H(24B) 1.0003 .8939 .4031 ?
 H(25B) .9121 .8823 .2371 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
 Re(1) . Cl(1A) . 2.418(5)
 Re(1) . Cl(2A) . 2.355(7)
 Re(1) . P(1A) . 2.468(4)
 Re(1) . O(1A) . 1.680(13)
 Re(1) . O(2A) . 1.923(13)
 Re(1) . N(1A) . 2.205(18)
 Re(2) . Cl(1B) . 2.428(5)
 Re(2) . Cl(2B) . 2.345(7)
 Re(2) . P(1B) . 2.461(4)
 Re(2) . O(1B) . 1.639(13)
 Re(2) . O(2B) . 1.862(14)
 Re(2) . N(1B) . 2.206(18)
 P(1A) . C(8A) . 1.81(2)
 P(1A) . C(20A) . 1.82(2)
 O(3A) . C(7A) . 1.37(3)
 N(1A) . C(5A) . 1.40(2)
 C(1A) . C(7A) . 1.52(3)
 C(3A) . C(4A) . 1.31(4)
 C(5A) . C(6A) . 1.50(3)
 C(8A) . C(13A) . 1.39(3)
 C(10A) . C(11A) . 1.40(3)
 C(12A) . C(13A) . 1.34(3)
 C(14A) . C(19A) . 1.38(3)
 C(16A) . C(17A) . 1.33(3)
 C(18A) . C(19A) . 1.36(3)
 C(20A) . C(25A) . 1.34(3)
 C(22A) . C(23A) . 1.41(4)
 C(24A) . C(25A) . 1.43(3)
 P(1B) . C(8B) . 1.81(2)
 P(1B) . C(20B) . 1.82(2)
 O(3B) . C(7B) . 1.39(4)
 N(1B) . C(5B) . 1.33(3)
 C(1B) . C(7B) . 1.61(4)
 C(3B) . C(4B) . 1.40(4)
 C(5B) . C(6B) . 1.53(3)
 C(8B) . C(13B) . 1.45(3)
 C(10B) . C(11B) . 1.36(4)
 C(12B) . C(13B) . 1.34(3)
 C(14B) . C(19B) . 1.32(3)
 C(16B) . C(17B) . 1.30(4)
 C(18B) . C(19B) . 1.40(3)
 C(20B) . C(25B) . 1.41(3)
 C(22B) . C(23B) . 1.36(4)
 C(24B) . C(25B) . 1.37(3)
 P(1A) . C(14A) . 1.78(2)
 O(2A) . C(6A) . 1.38(2)
 N(1A) . C(1A) . 1.30(3)
 C(1A) . C(2A) . 1.40(4)
 C(2A) . C(3A) . 1.40(4)
 C(4A) . C(5A) . 1.33(3)
 C(8A) . C(9A) . 1.39(3)
 C(9A) . C(10A) . 1.36(3)
 C(11A) . C(12A) . 1.40(3)
 C(14A) . C(15A) . 1.41(3)
 C(15A) . C(16A) . 1.31(3)
 C(17A) . C(18A) . 1.41(3)
 C(20A) . C(21A) . 1.46(3)
 C(21A) . C(22A) . 1.40(3)
 C(23A) . C(24A) . 1.38(4)
 P(1B) . C(14B) . 1.83(2)
 O(2B) . C(6B) . 1.34(2)
 N(1B) . C(1B) . 1.30(3)
 C(1B) . C(2B) . 1.39(4)
 C(2B) . C(3B) . 1.35(4)
 C(4B) . C(5B) . 1.34(4)
 C(8B) . C(9B) . 1.34(3)
 C(9B) . C(10B) . 1.32(3)
 C(11B) . C(12B) . 1.44(3)
 C(14B) . C(15B) . 1.38(3)
 C(15B) . C(16B) . 1.41(3)
 C(17B) . C(18B) . 1.35(4)
 C(20B) . C(21B) . 1.34(3)
 C(21B) . C(22B) . 1.34(3)
 C(23B) . C(24B) . 1.43(4)