#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/66/2006600.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_2006600
loop_
_publ_author_name
'Ng, Seik Weng'
'Othman, A. Hamid'
_publ_section_title
;
 Silver Acetate--Triphenylphosphine Complexes.
 Acetatobis(triphenylphosphine)silver(I) and its Sesquihydrate, and
 Bis[acetato(triphenylphosphine)silver(I)] Hydrate and its Hemihydrate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1396
_journal_page_last               1400
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac
'[Ag~2~(C~2~H~3~O~2~)~2~(C~18~H~15~P)~2~], 0.5H2 O'
_chemical_formula_moiety
'[(C~18~H~15~P)~2~(C~2~H~3~O~2~)~2~(H~2~O)~0.5~Ag~2~]'
_chemical_formula_sum            'C40 H37 Ag2 O4.5 P2'
_chemical_formula_weight         867.38
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.1443(6)
_cell_length_b                   19.2794(8)
_cell_length_c                   15.8815(9)
_cell_measurement_temperature    298(2)
_cell_volume                     3718.4(3)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.549
_refine_ls_R_factor_obs          .0330
_refine_ls_wR_factor_obs         .0755
_[local]_cod_chemical_formula_sum_orig 'C40 H37 O4.5 P2 Ag2'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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               2006600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
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
Ag1a .0664(2) .0564(2) .0406(2) -.0013(2) -.01110(10) -.0040(2)
P1a .0467(6) .0409(5) .0380(5) -.0029(5) -.0048(5) .0035(4)
O1a .068(2) .043(2) .063(2) -.005(2) -.014(2) -.0050(10)
O2a .083(2) .067(2) .066(2) .006(2) -.008(2) .003(2)
C1a .057(3) .047(3) .062(3) -.011(2) -.001(2) .000(2)
C2a .086(4) .049(3) .210(8) -.007(3) -.037(5) -.038(4)
C11a .050(3) .050(3) .059(3) -.002(2) -.009(2) .016(2)
C12a .053(3) .084(3) .064(3) .005(2) .006(3) .024(3)
C13a .061(4) .140(6) .094(4) .009(4) .023(3) .056(4)
C14a .063(4) .117(5) .134(6) -.020(4) -.006(4) .070(5)
C15a .077(4) .099(5) .121(5) -.038(3) -.029(4) .043(4)
C16a .073(3) .072(3) .080(4) -.024(3) -.019(3) .022(3)
C21a .050(2) .040(2) .043(2) .003(2) -.011(2) -.003(2)
C22a .082(3) .044(2) .058(3) .004(2) -.008(3) -.002(2)
C23a .116(5) .054(3) .075(4) .027(3) -.030(4) -.015(3)
C24a .086(4) .092(4) .078(4) .034(3) -.016(3) -.018(3)
C25a .062(3) .089(4) .099(4) .008(3) .011(3) -.026(3)
C26a .051(3) .060(3) .075(3) -.002(2) .011(2) -.015(2)
C31a .038(2) .043(2) .042(2) -.003(2) -.003(2) .003(2)
C32a .063(3) .050(3) .050(2) .008(2) -.005(2) -.001(2)
C33a .078(4) .052(3) .084(4) .017(3) -.016(3) -.003(3)
C34a .066(3) .060(3) .088(4) .011(2) -.015(3) .016(3)
C35a .066(3) .075(3) .058(3) .003(3) -.016(2) .012(3)
C36a .063(3) .053(3) .047(2) .005(2) -.009(2) .005(2)
Ag1b .0640(2) .0637(2) .0434(2) -.0053(2) -.0109(2) -.0123(2)
P1b .0488(6) .0429(6) .0363(5) -.0011(5) -.0033(5) -.0056(4)
O1b .080(2) .038(2) .052(2) .000(2) -.019(2) -.0030(10)
O2b .187(5) .079(3) .082(3) .059(3) -.065(3) -.020(2)
C1b .059(3) .048(3) .047(2) .004(2) -.002(2) .004(2)
C2b .097(4) .037(2) .083(4) -.001(3) -.023(3) -.007(2)
C11b .048(2) .047(2) .044(2) .000(2) .000(2) -.004(2)
C12b .058(3) .059(3) .051(3) -.007(2) .001(2) .007(2)
C13b .074(4) .076(3) .066(3) -.006(3) .011(3) .013(3)
C14b .055(3) .064(3) .101(4) -.013(3) .004(3) .008(3)
C15b .060(3) .062(3) .083(4) -.006(3) -.004(3) -.007(3)
C16b .056(3) .059(3) .058(3) -.007(2) -.005(2) -.008(2)
C21b .042(2) .052(2) .046(2) .006(2) -.011(2) -.012(2)
C22b .106(4) .050(3) .073(3) .012(3) -.003(3) -.003(2)
C23b .128(6) .069(4) .099(5) .040(4) -.007(4) -.024(3)
C24b .091(4) .116(5) .089(5) .052(4) -.022(4) -.050(4)
C25b .065(3) .128(5) .088(4) -.001(3) .009(3) -.047(4)
C26b .064(3) .063(3) .073(3) -.003(2) .010(3) -.022(2)
C31b .037(2) .055(3) .048(2) .000(2) .003(2) .004(2)
C32b .060(3) .049(3) .061(3) .002(2) .002(2) -.008(2)
C33b .078(4) .056(3) .091(4) .014(3) -.001(3) .003(3)
C34b .068(3) .067(3) .098(4) .017(3) -.011(3) .026(3)
C35b .062(3) .081(4) .063(3) .005(3) -.012(2) .014(3)
C36b .061(3) .065(3) .046(2) .007(2) -.007(2) -.004(2)
OW1 .130(10) .100(9) .078(8) .051(9) .000 .000
OW2 .14(2) .29(3) .19(3) .13(2) .000 .000
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Ag1a .78338(3) .25623(2) .13506(2) .05450(10) Uani d . 1 . Ag
P1a .68243(9) .21500(5) .01976(6) .0419(2) Uani d . 1 . P
O1a .8830(3) .31960(10) .2218(2) .0578(8) Uani d . 1 . O
O2a .7580(3) .3918(2) .1747(2) .0720(9) Uani d . 1 . O
C1a .8405(4) .3795(2) .2169(3) .0550(10) Uani d . 1 . C
C2a .8917(5) .4357(2) .2664(5) .115(3) Uani d . 1 . C
H2a1 .9552(5) .4180(2) .2954(5) .172 Uiso calc R 1 . H
H2a2 .8397(5) .4531(2) .3067(5) .172 Uiso calc R 1 . H
H2a3 .9137(5) .4725(2) .2294(5) .172 Uiso calc R 1 . H
C11a .5617(2) .1647(2) .0496(2) .0530(10) Uani d G 1 . C
C12a .5385(2) .1581(2) .1350(2) .0670(10) Uani d G 1 . C
H12a .5854(3) .1778(3) .1747(2) .100 Uiso calc R 1 . H
C13a .4454(3) .1221(2) .1610(2) .098(2) Uani d G 1 . C
H13a .4299(4) .1177(3) .2181(2) .147 Uiso calc R 1 . H
C14a .3754(2) .0927(2) .1017(3) .105(2) Uani d G 1 . C
H14a .3130(3) .0687(3) .1191(4) .157 Uiso calc R 1 . H
C15a .3985(3) .0993(2) .0164(2) .099(2) Uani d G 1 . C
H15a .3516(4) .0796(3) -.0233(3) .148 Uiso calc R 1 . H
C16a .4916(3) .1353(2) -.0097(2) .075(2) Uani d G 1 . C
H16a .5071(4) .1397(3) -.0668(2) .112 Uiso calc R 1 . H
C21a .7626(2) .16180(10) -.0525(2) .0440(10) Uani d G 1 . C
C22a .7509(3) .09020(10) -.0584(2) .0610(10) Uani d G 1 . C
H22a .6961(3) .0678(2) -.0279(3) .092 Uiso calc R 1 . H
C23a .8212(3) .05220(10) -.1098(2) .082(2) Uani d G 1 . C
H23a .8134(5) .00430(10) -.1137(3) .123 Uiso calc R 1 . H
C24a .9031(3) .0858(2) -.1553(2) .085(2) Uani d G 1 . C
H24a .9502(4) .0603(2) -.1897(3) .128 Uiso calc R 1 . H
C25a .9148(2) .1573(2) -.1495(2) .083(2) Uani d G 1 . C
H25a .9696(3) .1798(2) -.1799(3) .125 Uiso calc R 1 . H
C26a .8445(3) .19530(10) -.0981(2) .0620(10) Uani d G 1 . C
H26a .8523(4) .24320(10) -.0941(3) .093 Uiso calc R 1 . H
C31a .6274(2) .28450(10) -.0455(2) .0410(10) Uani d G 1 . C
C32a .6181(2) .35000(10) -.00970(10) .0550(10) Uani d G 1 . C
H32a .6412(4) .3574(2) .0454(2) .082 Uiso calc R 1 . H
C33a .5742(3) .40440(10) -.0562(2) .071(2) Uani d G 1 . C
H33a .5680(4) .44830(10) -.0322(3) .107 Uiso calc R 1 . H
C34a .5396(3) .39340(10) -.1386(2) .0710(10) Uani d G 1 . C
H34a .5103(4) .4298(2) -.1697(3) .107 Uiso calc R 1 . H
C35a .5490(3) .3279(2) -.17440(10) .0660(10) Uani d G 1 . C
H35a .5258(4) .3205(2) -.2295(2) .099 Uiso calc R 1 . H
C36a .5928(2) .27340(10) -.1279(2) .0540(10) Uani d G 1 . C
H36a .5991(4) .22960(10) -.1518(2) .082 Uiso calc R 1 . H
Ag1b .86546(3) .24026(2) .35935(2) .05710(10) Uani d . 1 . Ag
P1b .97549(9) .28060(5) .47048(6) .0427(2) Uani d . 1 . P
O1b .7683(3) .18070(10) .2677(2) .0565(8) Uani d . 1 . O
O2b .8614(5) .0988(2) .3278(3) .116(2) Uani d . 1 . O
C1b .7994(4) .1184(2) .2734(3) .0510(10) Uani d . 1 . C
C2b .7600(5) .0680(2) .2085(3) .072(2) Uani d . 1 . C
H2b1 .7118(5) .0912(2) .1697(3) .108 Uiso calc R 1 . H
H2b2 .7208(5) .0309(2) .2356(3) .108 Uiso calc R 1 . H
H2b3 .8220(5) .0494(2) .1785(3) .108 Uiso calc R 1 . H
C11b 1.0952(2) .32970(10) .4366(2) .0460(10) Uani d G 1 . C
C12b 1.1149(2) .3354(2) .35070(10) .0560(10) Uani d G 1 . C
H12b 1.0655(3) .3164(2) .3123(2) .084 Uiso calc R 1 . H
C13b 1.2085(3) .3695(2) .3220(2) .0720(10) Uani d G 1 . C
H13b 1.2217(4) .3733(3) .2645(2) .108 Uiso calc R 1 . H
C14b 1.2824(2) .3979(2) .3792(2) .073(2) Uani d G 1 . C
H14b 1.3451(3) .4207(2) .3600(3) .110 Uiso calc R 1 . H
C15b 1.2627(2) .3922(2) .4651(2) .0680(10) Uani d G 1 . C
H15b 1.3122(3) .4112(2) .5034(3) .103 Uiso calc R 1 . H
C16b 1.1691(2) .3581(2) .49380(10) .0580(10) Uani d G 1 . C
H16b 1.1559(4) .3543(2) .55130(10) .087 Uiso calc R 1 . H
C21b .9007(2) .33560(10) .5435(2) .0470(10) Uani d G 1 . C
C22b .9076(3) .40760(10) .5409(2) .076(2) Uani d G 1 . C
H22b .9575(4) .4289(2) .5049(3) .114 Uiso calc R 1 . H
C23b .8397(4) .44750(10) .5921(3) .099(2) Uani d G 1 . C
H23b .8443(5) .49560(10) .5903(4) .148 Uiso calc R 1 . H
C24b .7651(3) .4155(2) .6458(2) .099(2) Uani d G 1 . C
H24b .7197(4) .4423(3) .6801(3) .148 Uiso calc R 1 . H
C25b .7582(3) .3436(2) .6485(2) .094(2) Uani d G 1 . C
H25b .7082(3) .3222(3) .6845(3) .141 Uiso calc R 1 . H
C26b .8260(3) .30360(10) .5973(2) .0670(10) Uani d G 1 . C
H26b .8214(4) .25550(10) .5991(3) .100 Uiso calc R 1 . H
C31b 1.0329(2) .21260(10) .5361(2) .0470(10) Uani d G 1 . C
C32b 1.0430(3) .14650(10) .5017(2) .0570(10) Uani d G 1 . C
H32b 1.0192(4) .1381(2) .4470(2) .085 Uiso calc R 1 . H
C33b 1.0885(3) .09320(10) .5492(2) .075(2) Uani d G 1 . C
H33b 1.0952(4) .04900(10) .5262(3) .113 Uiso calc R 1 . H
C34b 1.1239(3) .10590(10) .6310(2) .078(2) Uani d G 1 . C
H34b 1.1544(4) .0702(2) .6628(3) .116 Uiso calc R 1 . H
C35b 1.1138(3) .1719(2) .66530(10) .0690(10) Uani d G 1 . C
H35b 1.1376(4) .1804(2) .7200(2) .103 Uiso calc R 1 . H
C36b 1.0683(2) .22520(10) .6178(2) .0570(10) Uani d G 1 . C
H36b 1.0616(4) .26940(10) .6408(2) .086 Uiso calc R 1 . H
OW1 1.0000 .0000 .3926(8) .104(4) Uani d SP .50 . O
OW2 1.0000 .0000 .317(2) .210(10) Uani d SP .50 . O
HW1 .949(5) .026(3) .351(5) .11(2) Uiso d . 1 . H
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
Ag1a P1a . 2.3430(10) yes
Ag1a O1a . 2.204(3) yes
Ag1a O1b . 2.568(3) yes
Ag1a O2a . 2.706(3) yes
P1a C31a . 1.821(2) no
P1a C11a . 1.821(2) no
P1a C21a . 1.821(2) no
O1a C1a . 1.267(5) no
O2a C1a . 1.228(6) no
C1a C2a . 1.476(7) no
C11a C12a . 1.39 no
C11a C16a . 1.39 no
C12a C13a . 1.39 no
C13a C14a . 1.39 no
C14a C15a . 1.39 no
C15a C16a . 1.39 no
C21a C22a . 1.39 no
C21a C26a . 1.39 no
C22a C23a . 1.39 no
C23a C24a . 1.39 no
C24a C25a . 1.39 no
C25a C26a . 1.39 no
C31a C32a . 1.39 no
C31a C36a . 1.39 no
C32a C33a . 1.39 no
C33a C34a . 1.39 no
C34a C35a . 1.39 no
C35a C36a . 1.39 no
Ag1b P1b . 2.3460(10) yes
Ag1b O1a . 2.675(3) yes
Ag1b O1b . 2.197(3) yes
Ag1b O2b . 2.773(4) yes
P1b C11b . 1.817(2) no
P1b C21b . 1.815(2) no
P1b C31b . 1.814(2) no
O1b C1b . 1.262(5) no
O2b C1b . 1.207(5) no
C1b C2b . 1.496(6) no
C11b C12b . 1.39 no
C11b C16b . 1.39 no
C12b C13b . 1.39 no
C13b C14b . 1.39 no
C14b C15b . 1.39 no
C15b C16b . 1.39 no
C21b C22b . 1.39 no
C21b C26b . 1.39 no
C22b C23b . 1.39 no
C23b C24b . 1.39 no
C24b C25b . 1.39 no
C25b C26b . 1.39 no
C31b C32b . 1.39 no
C31b C36b . 1.39 no
C32b C33b . 1.39 no
C33b C34b . 1.39 no
C34b C35b . 1.39 no
C35b C36b . 1.39 no
Ow1 O2b . 2.743(6) no
Ow1 O2b 2_755 2.743(6) no
Ow2 O2b . 2.548(4) no
Ow2 O2b 2_755 2.548(4) no