#------------------------------------------------------------------------------
#$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $
#$Revision: 5310 $
#$URL: svn://www.crystallography.net/cod/cif/2/2011279.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_2011279
loop_
_publ_author_name
'Ng, Seik Weng'
'Shanmuga Sundara Raj, S.'
'Fun, Hoong-Kun'
'Razak, Ibrahim Abdul'
'Hook, James M.'
_publ_section_title
;
  Hydrogen-bonded linear-chain  dicyclohexylammonium
tributyl(4-oxo-4H-pyran-2,6-dicarboxylato)stannate and
  methylphenylammonium tributyl(pyridine-2,6-dicarboxylato)stannate
;
_journal_name_full               'Acta Crystallographica, Section C'
_journal_page_first              966
_journal_page_last               968
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '(C7 H10 N)[Sn(C7 H3 NO4 )(C4 H9 )3 ]'
_chemical_formula_moiety         'C7 H10 N+ , C19 H30 N O4 Sn - '
_chemical_formula_sum            'C26 H40 N2 O4 Sn'
_chemical_formula_weight         563.29
_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                 102.9810(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.7536(3)
_cell_length_b                   9.37460(10)
_cell_length_c                   17.8985(2)
_cell_measurement_temperature    298(2)
_cell_volume                     2902.77(7)
_diffrn_ambient_temperature      298(2)
_exptl_crystal_density_diffrn    1.289
_[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               2011279
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
Sn1 .41074(2) .25654(2) .219490(10) .04600(10) Uani d . 1 . . Sn
O1 .4960(2) .1554(3) .3195(2) .0610(10) Uani d . 1 A . O
O2 .5899(2) .3179(4) .3319(2) .0710(10) Uani d . 1 A . O
O3 .8179(2) .1391(3) .62700(10) .0620(10) Uani d . 1 . . O
O4 .8014(2) .3116(4) .5384(2) .0680(10) Uani d . 1 A . O
N1 .6707(2) .1854(4) .4594(2) .0430(10) Uani d . 1 . . N
N2 .7288(2) .4356(4) .4011(2) .0720(10) Uani d . 1 . . N
C1 .3293(3) .0980(5) .2371(3) .0700(10) Uani d . 1 . . C
C2 .353(3) -.058(2) .247(2) .115(3) Uani d PD .50 A -1 C
C3 .392(2) -.109(2) .1850(10) .125(5) Uani d PD .50 A -1 C
C4 .363(2) -.248(2) .1460(10) .138(7) Uani d PD .50 A -1 C
C2' .355(3) -.051(2) .2640(10) .115(3) Uani d PD .50 A -2 C
C3' .393(2) -.138(2) .2110(10) .125(5) Uani d PD .50 A -2 C
C4' .342(2) -.160(2) .1310(10) .138(7) Uani d PD .50 A -2 C
C5 .4090(3) .4525(4) .2817(2) .0640(10) Uani d D 1 A . C
C6 .3986(3) .4362(5) .3629(3) .0770(10) Uani d D 1 . . C
C7 .3933(3) .5779(5) .4035(3) .084(2) Uani d D 1 A . C
C8 .4653(4) .6663(7) .4168(3) .098(2) Uani d D 1 . . C
C9 .4870(3) .2310(5) .1452(3) .0670(10) Uani d D 1 A . C
C10 .5293(4) .3638(7) .1289(3) .098(2) Uani d D 1 . . C
C11 .5839(5) .3339(9) .0762(5) .140(3) Uani d D 1 A . C
C12 .6285(6) .4610(10) .0600(6) .193(5) Uani d D 1 . . C
C13 .5612(2) .2092(4) .3517(2) .0490(10) Uani d . 1 . . C
C14 .6050(2) .1260(4) .4218(2) .0420(10) Uani d . 1 A . C
C15 .5768(2) .0004(4) .4441(2) .0550(10) Uani d . 1 . . C
C16 .6181(3) -.0649(5) .5094(3) .0690(10) Uani d . 1 A . C
C17 .6860(2) -.0047(4) .5498(2) .0550(10) Uani d . 1 . . C
C18 .7104(2) .1210(4) .5227(2) .0420(10) Uani d . 1 A . C
C19 .7829(2) .1973(5) .5650(2) .0490(10) Uani d . 1 . . C
C20 .7123(4) .5856(6) .4216(4) .107(2) Uani d . 1 . . C
C21 .7805(3) .4203(6) .3492(3) .0760(10) Uani d . 1 . . C
C22 .7579(4) .4690(10) .2747(4) .128(3) Uani d . 1 . . C
C23 .8104(6) .4480(10) .2269(4) .165(4) Uani d . 1 . . C
C24 .8784(6) .3900(10) .2507(5) .132(3) Uani d . 1 . . C
C25 .9001(5) .3410(10) .3240(6) .146(3) Uani d . 1 . . C
C26 .8496(4) .3622(9) .3739(4) .126(3) Uani d . 1 . . C
H2a .7493 .3883 .4446 .108 Uiso calc R 1 . . H
H2b .6836 .3932 .3797 .108 Uiso calc R 1 . . H
H1a .3114 .1256 .2824 .105 Uiso calc PR 1 A -1 H
H1b .2851 .1036 .1941 .105 Uiso calc PR 1 A -1 H
H2c .3881 -.0704 .2964 .172 Uiso calc PR .50 A -1 H
H2d .3077 -.1157 .2457 .172 Uiso calc PR .50 A -1 H
H3a .4472 -.1192 .2075 .188 Uiso calc PR .50 A -1 H
H3b .3870 -.0350 .1461 .188 Uiso calc PR .50 A -1 H
H4a .3917 -.2694 .1072 .208 Uiso calc PR .50 A -1 H
H4b .3093 -.2392 .1219 .208 Uiso calc PR .50 A -1 H
H4c .3704 -.3235 .1828 .208 Uiso calc PR .50 A -1 H
H2'1 .3110 -.1029 .2725 .172 Uiso calc PR .50 A -2 H
H2'2 .3920 -.0427 .3131 .172 Uiso calc PR .50 A -2 H
H3'1 .4069 -.2302 .2341 .188 Uiso calc PR .50 A -2 H
H3'2 .4400 -.0905 .2060 .188 Uiso calc PR .50 A -2 H
H4'1 .3705 -.2131 .1003 .208 Uiso calc PR .50 A -2 H
H4'2 .3273 -.0697 .1073 .208 Uiso calc PR .50 A -2 H
H4'3 .2967 -.2130 .1346 .208 Uiso calc PR .50 A -2 H
H5a .4571 .5028 .2834 .095 Uiso calc R 1 . . H
H5b .3674 .5116 .2534 .095 Uiso calc R 1 . . H
H6a .4417 .3820 .3924 .115 Uiso calc R 1 A . H
H6b .3518 .3820 .3619 .115 Uiso calc R 1 . . H
H7a .3511 .6330 .3732 .126 Uiso calc R 1 . . H
H7b .3809 .5586 .4526 .126 Uiso calc R 1 . . H
H8a .4572 .7534 .4421 .147 Uiso calc R 1 A . H
H8b .4776 .6880 .3685 .147 Uiso calc R 1 . . H
H8c .5072 .6143 .4483 .147 Uiso calc R 1 . . H
H9a .5251 .1596 .1670 .101 Uiso calc R 1 . . H
H9b .4577 .1939 .0967 .101 Uiso calc R 1 . . H
H10a .5586 .4025 .1770 .147 Uiso calc R 1 A . H
H10b .4918 .4351 .1054 .147 Uiso calc R 1 . . H
H11a .6201 .2603 .0994 .211 Uiso calc R 1 . . H
H11b .5540 .2969 .0280 .211 Uiso calc R 1 . . H
H12a .6610 .4336 .0262 .290 Uiso calc R 1 A . H
H12b .6599 .4961 .1071 .290 Uiso calc R 1 . . H
H12c .5933 .5337 .0363 .290 Uiso calc R 1 . . H
H15 .5312 -.0393 .4159 .082 Uiso calc R 1 A . H
H16 .6002 -.1495 .5264 .103 Uiso calc R 1 . . H
H17 .7145 -.0475 .5940 .082 Uiso calc R 1 A . H
H20a .6777 .5843 .4559 .161 Uiso calc R 1 . . H
H20b .6888 .6370 .3759 .161 Uiso calc R 1 . . H
H20c .7597 .6316 .4461 .161 Uiso calc R 1 . . H
H22 .7105 .5133 .2568 .192 Uiso calc R 1 . . H
H23 .7957 .4769 .1759 .248 Uiso calc R 1 . . H
H24 .9119 .3821 .2177 .198 Uiso calc R 1 . . H
H25 .9472 .2953 .3410 .219 Uiso calc R 1 . . H
H26 .8652 .3346 .4249 .189 Uiso calc R 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
Sn1 .0373(2) .0584(2) .0354(2) .00010(10) -.00640(10) -.00430(10)
O1 .047(2) .067(2) .054(2) -.0010(10) -.0190(10) .0030(10)
O2 .052(2) .090(2) .058(2) -.012(2) -.0140(10) .030(2)
O3 .058(2) .074(2) .0390(10) -.010(2) -.0170(10) .0050(10)
O4 .060(2) .079(2) .054(2) -.026(2) -.0130(10) .011(2)
N1 .039(2) .054(2) .0310(10) -.0040(10) -.0030(10) -.0010(10)
N2 .062(2) .083(3) .064(2) -.023(2) .000(2) .026(2)
C1 .057(3) .084(3) .066(3) -.007(2) .005(2) .004(2)
C2 .105(6) .096(5) .150(10) -.025(5) .037(9) -.009(6)
C3 .157(8) .091(7) .16(2) -.031(7) .090(10) .005(8)
C4 .16(2) .15(2) .100(10) -.04(2) .020(10) .000(10)
C2' .105(6) .096(5) .150(10) -.025(5) .037(9) -.009(6)
C3' .157(8) .091(7) .16(2) -.031(7) .090(10) .005(8)
C4' .16(2) .15(2) .100(10) -.04(2) .020(10) .000(10)
C5 .075(3) .058(2) .047(2) .002(2) -.009(2) -.006(2)
C6 .089(4) .072(3) .075(3) -.019(3) .030(3) -.022(2)
C7 .084(4) .081(3) .088(3) -.004(3) .025(3) -.030(3)
C8 .095(4) .110(4) .089(4) -.030(4) .020(3) -.039(3)
C9 .058(3) .086(3) .059(3) -.002(2) .014(2) .000(2)
C10 .095(4) .123(5) .079(4) -.020(4) .024(3) .009(3)
C11 .161(8) .148(7) .141(7) -.021(6) .094(6) .007(6)
C12 .170(9) .260(10) .159(8) -.071(9) .057(7) .074(8)
C13 .040(2) .060(2) .038(2) .001(2) -.007(2) .001(2)
C14 .036(2) .052(2) .033(2) -.001(2) -.0030(10) -.0030(10)
C15 .044(2) .059(2) .053(2) -.014(2) -.006(2) .001(2)
C16 .062(3) .063(2) .068(3) -.015(2) -.012(2) .022(2)
C17 .054(2) .056(2) .046(2) -.004(2) -.004(2) .013(2)
C18 .036(2) .054(2) .032(2) -.002(2) .0010(10) -.0020(10)
C19 .040(2) .066(2) .036(2) -.005(2) -.004(2) -.001(2)
C20 .118(5) .087(4) .119(5) -.008(4) .031(4) .015(3)
C21 .065(3) .086(3) .072(3) -.027(3) .001(3) .019(2)
C22 .087(5) .219(9) .076(4) -.011(5) .014(3) .045(5)
C23 .125(7) .290(10) .085(5) -.040(9) .022(5) .047(6)
C24 .125(7) .167(8) .114(6) -.038(6) .051(5) -.003(5)
C25 .116(6) .172(8) .167(8) .023(6) .069(6) .065(7)
C26 .101(5) .167(7) .116(5) .020(5) .036(4) .073(5)
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
Sn1 C1 . 2.146(5) yes
Sn1 C5 . 2.152(4) yes
Sn1 C9 . 2.113(5) yes
Sn1 O1 . 2.275(2) yes
Sn1 O3 4_565 2.279(2) yes
O1 C13 . 1.275(5) no
O2 C13 . 1.226(5) no
O3 C19 . 1.266(4) no
O4 C19 . 1.247(5) no
N1 C14 . 1.332(4) no
N1 C18 . 1.336(4) no
N2 C21 . 1.452(7) no
N2 C20 . 1.499(7) no
C1 C2 . 1.519(9) no
C2 C3 . 1.511(9) no
C3 C4 . 1.518(9) no
C1 C2' . 1.513(9) no
C2' C3' . 1.515(9) no
C3' C4' . 1.530(10) no
C5 C6 . 1.514(5) no
C6 C7 . 1.527(5) no
C7 C8 . 1.496(6) no
C9 C10 . 1.516(6) no
C10 C11 . 1.523(7) no
C11 C12 . 1.492(8) no
C13 C14 . 1.533(5) no
C14 C15 . 1.373(5) no
C15 C16 . 1.377(6) no
C16 C17 . 1.379(6) no
C17 C18 . 1.380(5) no
C18 C19 . 1.518(5) no
C21 C26 . 1.324(8) no
C21 C22 . 1.381(8) no
C22 C23 . 1.410(10) no
C23 C24 . 1.310(10) no
C24 C25 . 1.360(10) no
C25 C26 . 1.410(10) no
N2 H2a . .9000 no
N2 H2b . .9000 no
C1 H1a . .9700 no
C1 H1b . .9700 no
C2 H2c . .9700 no
C2 H2d . .9700 no
C3 H3a . .9700 no
C3 H3b . .9700 no
C4 H4a . .9600 no
C4 H4b . .9600 no
C4 H4c . .9600 no
C2' H2'1 . .9700 no
C2' H2'2 . .9700 no
C3' H3'1 . .9700 no
C3' H3'2 . .9700 no
C4' H4'1 . .9600 no
C4' H4'2 . .9600 no
C4' H4'3 . .9600 no
C5 H5a . .9700 no
C5 H5b . .9700 no
C6 H6a . .9700 no
C6 H6b . .9700 no
C7 H7a . .9700 no
C7 H7b . .9700 no
C8 H8a . .9600 no
C8 H8b . .9600 no
C8 H8c . .9600 no
C9 H9a . .9700 no
C9 H9b . .9700 no
C10 H10a . .9700 no
C10 H10b . .9700 no
C11 H11a . .9700 no
C11 H11b . .9700 no
C12 H12a . .9600 no
C12 H12b . .9600 no
C12 H12c . .9600 no
C15 H15 . .9300 no
C16 H16 . .9300 no
C17 H17 . .9300 no
C20 H20a . .9600 no
C20 H20b . .9600 no
C20 H20c . .9600 no
C22 H22 . .9300 no
C23 H23 . .9300 no
C24 H24 . .9300 no
C25 H25 . .9300 no
C26 H26 . .9300 no