#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003492.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_2003492
_publ_section_title
;
N-[2-(3-Methoxyphenoxy)propyl]-m-tolylacetamidinium
p-Toluenesulfonate Monohydrate (Xylamidine)\\dag
\\dag Internal code of the Janssen Research Foundation: R13489.
;
_journal_name_full               'Acta Crystallographica C'
_journal_page_first              991
_journal_page_last               993
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Janssen Research Foundation, Belgium'
_chemical_formula_moiety         'C19 H25 N2 O2 1+, C7 H7 O3 S 1-, H2 O'
_chemical_formula_sum            'C26 H34 N2 O6 S'
_chemical_formula_weight         502.61
_space_group_IT_number           14
_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                 98.09(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.217(7)
_cell_length_b                   31.54(1)
_cell_length_c                   10.384(4)
_cell_measurement_radiation      'Cu K\a'
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      28
_cell_measurement_theta_min      14
_cell_measurement_wavelength     1.54184
_cell_volume                     2664.(3)
_diffrn_measurement_device       'Hilger & Watts four-circle diffractometer'
_diffrn_measurement_method       '\w/2\q scan                             '
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  .0234
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8051
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        <2.0
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  .995
_exptl_absorpt_correction_T_min  .870
_exptl_absorpt_correction_type   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_density_meas      1.24
_exptl_crystal_density_method    'flotation in n-heptane/CCl~4~'
_exptl_crystal_description       prism
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .30
_refine_diff_density_max         .40
_refine_diff_density_min         -.27
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.080
_refine_ls_goodness_of_fit_obs   1.078
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     386
_refine_ls_number_reflns         4789
_refine_ls_R_factor_obs          .0511
_refine_ls_shift/esd_max         .041
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w=1/[\s^2^(Fo^2^)+(0.065P)^2^+ 0.9039P]  where P=(Fo^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_all         .1575
_refine_ls_wR_factor_obs         .1389
_reflns_number_observed          3028
_reflns_number_total             4789
_reflns_observed_criterion       'F^2^ > 3\s(F^2^)'
_[local]_cod_cif_authors_sg_H-M  'P 21/n '
_[local]_cod_chemical_formula_sum_orig 'C26 H34 N2 O6 S1'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_refine_ls_hydrogen_treatment' value 'noref ' changed to 'noref'
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               2003492
loop_
_symmetry_equiv_pos_as_xyz
X,Y,Z
-X,-Y,-Z
1/2-X,1/2+Y,1/2-Z
1/2+X,1/2-Y,1/2+Z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
C1 .082(2) .008(2) .021(2) .058(2) .003(2) .097(2)
C2 .123(3) .001(2) .016(3) .054(2) -.007(2) .140(3)
C3 .134(3) -.009(2) .000(3) .070(2) -.027(2) .128(3)
C4 .106(3) .004(2) .000(2) .066(2) -.015(2) .104(3)
C5 .073(2) .002(1) .019(2) .053(2) -.009(1) .080(2)
C6 .073(2) .005(1) .019(2) .054(2) -.004(1) .080(2)
O7 .118(2) .021(1) .004(2) .069(1) .013(1) .121(2)
C8 .117(3) .027(2) -.004(2) .098(3) .013(2) .109(3)
O9 .069(1) .0020(9) .006(1) .054(1) -.0044(9) .089(1)
C10 .065(2) .000(1) .007(1) .064(2) -.003(1) .070(2)
C11 .113(3) .002(2) .020(2) .093(2) -.002(2) .074(2)
C12 .060(2) .003(1) .010(1) .058(1) .006(1) .068(2)
N13 .053(1) .001(1) .015(1) .062(1) .003(1) .068(1)
C14 .063(2) .002(1) .017(1) .043(1) .000(1) .068(2)
N15 .063(1) -.009(1) .008(1) .066(1) .007(1) .067(1)
C16 .079(2) .001(1) .025(1) .055(1) -.001(1) .069(2)
C17 .031(7) -.003(3) .025(6) .059(3) .009(3) .075(4)
C18 .086(6) .000(5) .016(5) .075(6) .000(4) .056(7)
C19 .107(8) .010(5) .003(6) .087(6) .022(6) .074(8)
C20 .11(1) .003(5) .009(7) .066(5) .010(6) .085(9)
C21 .084(9) -.001(5) .006(5) .063(4) .007(5) .069(8)
C22 .077(8) .002(4) .005(4) .064(4) .011(4) .059(6)
C23 .129(6) -.017(4) .035(4) .062(4) -.008(4) .118(6)
C117 .028(8) -.003(4) .026(6) .051(4) .005(3) .083(5)
C118 .087(7) .003(6) .021(7) .074(7) .003(5) .066(9)
C119 .11(1) .015(8) .014(8) .085(9) .026(9) .08(1)
C120 .11(1) .007(6) .019(9) .059(5) .015(7) .11(1)
C121 .10(1) -.004(5) .011(6) .056(4) .003(6) .10(1)
C122 .08(1) -.004(5) .015(6) .051(4) .009(5) .082(9)
C123 .17(1) .045(8) .014(8) .135(9) .065(7) .15(1)
C24 .052(2) -.009(1) .009(1) .073(2) -.002(1) .056(1)
C25 .075(2) -.003(2) .020(1) .085(2) .000(1) .065(2)
C26 .093(2) -.018(2) .021(2) .107(3) .013(2) .061(2)
C27 .087(2) -.023(2) .002(2) .089(2) .020(2) .086(2)
C28 .097(3) -.001(2) .007(2) .067(2) -.001(2) .102(3)
C29 .079(2) -.006(2) .017(2) .085(2) -.004(2) .066(2)
C30 .138(4) -.027(3) .010(3) .128(4) .063(3) .141(4)
S31 .0658(5) -.0093(4) .0099(3) .0869(5) .0133(3) .0639(4)
O32 .084(2) .027(2) .035(2) .131(2) .059(2) .149(2)
O33 .152(3) -.092(2) -.029(2) .145(2) .052(2) .114(2)
O34 .198(3) .043(2) .023(2) .158(3) .016(2) .058(1)
O35 .075(1) .000(1) .020(1) .084(1) .000(1) .087(1)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C1 .3115(4) .30818(9) .3462(3) .078(1)
C2 .2367(5) .2786(1) .2593(4) .106(2)
C3 .1287(6) .2924(1) .1548(5) .112(2)
C4 .0950(5) .3351(1) .1341(4) .093(1)
C5 .1709(4) .36376(8) .2209(3) .068(1)
C6 .2789(4) .35064(8) .3267(3) .068(1)
O7 .4176(3) .29269(7) .4486(3) .104(1)
C8 .4929(5) .3222(1) .5391(4) .110(2)
O9 .1516(2) .40721(5) .2101(2) .0712(8)
C10 .0060(4) .42435(9) .1389(3) .067(1)
C11 .0358(5) .4371(1) .0048(3) .093(1)
C12 -.0379(3) .46199(8) .2160(3) .062(1)
N13 -.0656(3) .45076(7) .3461(2) .0607(8)
C14 .0454(3) .45007(7) .4496(3) .0572(9)
N15 .1979(3) .46199(7) .4492(2) .0653(8)
C16 -.0046(4) .43551(8) .5753(3) .066(1)
C17 .044(2) .3894(3) .602(2) .053(3)
C18 .136(3) .3781(5) .721(1) .072(3)
C19 .161(2) .3352(5) .752(1) .090(4)
C20 .082(2) .3049(4) .672(1) .087(5)
C21 -.017(2) .3147(4) .560(1) .072(4)
C22 -.043(2) .3578(4) .532(1) .067(4)
C23 -.0959(9) .2818(2) .4670(7) .101(3)
C117 -.006(2) .3876(4) .593(2) .052(4)
C118 .114(3) .3703(5) .683(2) .075(4)
C119 .126(3) .3261(5) .703(2) .092(6)
C120 .033(2) .3012(4) .617(2) .091(6)
C121 -.072(2) .3174(4) .514(1) .083(5)
C122 -.086(3) .3609(5) .497(2) .071(5)
C123 .245(1) .3073(4) .814(1) .153(6)
C24 -.4296(3) .42390(9) .8450(2) .0604(9)
C25 -.4883(4) .4270(1) .9618(3) .074(1)
C26 -.4664(4) .3943(1) 1.0492(3) .086(1)
C27 -.3837(5) .3582(1) 1.0259(4) .088(1)
C28 -.3224(4) .3554(1) .9090(4) .089(1)
C29 -.3448(4) .3877(1) .8187(3) .076(1)
C30 -.3598(6) .3227(1) 1.1238(5) .137(2)
S31 -.46476(9) .46493(2) .73030(7) .0721(3)
O32 -.6324(3) .47677(9) .7245(3) .119(1)
O33 -.3524(4) .4981(1) .7690(3) .142(2)
O34 -.4397(4) .4469(1) .6087(2) .138(1)
O35 -.3977(2) .42985(6) .3620(2) .0813(8)
H2 .2590(5) .2499(1) .2715(4) .132
H3 .0769(6) .2726(1) .0965(5) .140
H4 .0222(5) .3441(1) .0626(4) .117
H6 .3300(4) .37050(8) .3851(3) .085
H8A .565(2) .3076(2) .606(1) .137
H8B .4101(6) .3371(6) .578(2) .137
H8C .555(3) .3420(5) .4958(6) .137
H10 -.0825(4) .40329(9) .1328(3) .084
H11A -.062(1) .4500(6) -.0405(8) .116
H11B .063(3) .4125(2) -.0420(8) .116
H11C .125(2) .4570(5) .0112(3) .116
H12A .0503(3) .48263(8) .2212(3) .077
H12B -.1364(3) .47515(8) .1708(3) .077
H13 -.1643(3) .44391(7) .3565(2) .076
H15A .2295(3) .47083(7) .3784(2) .082
H15B .2665(3) .46097(7) .5198(2) .082
H16A -.1226(4) .43844(8) .5717(3) .082
H16B .0479(4) .45317(8) .6456(3) .082
H18 .181(3) .3990(5) .778(1) .090
H19 .231(2) .3273(5) .826(1) .113
H20 .096(2) .2765(4) .696(1) .109
H22 -.123(2) .3653(4) .463(1) .084
H23A -.037(3) .280(1) .394(2) .127
H23B -.208(2) .2896(7) .438(3) .127
H23C -.093(5) .2548(3) .510(1) .127
H118 .188(3) .3881(5) .732(2) .093
H120 .041(2) .2720(4) .627(2) .114
H121 -.134(2) .2991(4) .456(1) .104
H122 -.147(3) .3721(5) .422(2) .089
H12C .327(6) .3280(9) .844(5) .191
H12D .297(7) .283(1) .783(2) .191
H12E .187(2) .299(2) .883(3) .191
H25 -.5432(4) .4513(1) .9818(3) .092
H26 -.5092(4) .3968(1) 1.1271(3) .108
H28 -.2649(4) .3312(1) .8908(4) .112
H29 -.3030(4) .3852(1) .7403(3) .095
H30A -.303(3) .2997(4) 1.089(1) .171
H30B -.4649(6) .3131(7) 1.142(2) .171
H30C -.296(3) .3327(3) 1.202(1) .171
H1W -.4191(2) .43667(6) .4469(2) .102
H2W -.4191(2) .45148(6) .3167(2) .102
loop_
_atom_type_symbol
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C 'IntTabIV  Tables 2.2B, 2.3.1' .0181 .0091
H 'IntTabIV  Tables 2.2B, 2.3.1' .0000 .0000
N 'IntTabIV  Tables 2.2B, 2.3.1' .0311 .0180
O 'IntTabIV  Tables 2.2B, 2.3.1' .0492 .0322
S 'IntTabIV  Tables 2.2B, 2.3.1' .3331 .5567