#------------------------------------------------------------------------------
#$Date: 2010-01-30 14:59:17 +0100 (Sat, 30 Jan 2010) $
#$Revision: 966 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003385.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_2003385
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year          1995
_journal_page_first    	642
_journal_page_last    	644
_publ_section_title
;
(S)-(-)-3-(4-Phenyl-1-piperazinyl)-1,2-propanediol N,N'-Dioxide
;
_chemical_formula_moiety    	'C13 H20 N2 O4'
_chemical_formula_sum    	'C13 H20 N2 O4'
_chemical_formula_weight    	268.3
_symmetry_space_group_name_H-M    	'P 21 21 21'
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2-x,-y,1/2+z'
    '-x,1/2+y,1/2-z'
    '1/2+x,1/2-y,-z'
_cell_length_a    	5.518(1)
_cell_length_b    	13.059(5)
_cell_length_c    	18.246(4)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	90.
_cell_volume    	1314.6(7)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.36
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71069
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	10
_cell_measurement_theta_max    	15
_exptl_absorpt_coefficient_mu    	0.094
_cell_measurement_temperature    	298
_exptl_crystal_description    	'irregular prism'
_exptl_crystal_size_max    	0.23
_exptl_crystal_size_mid    	0.10
_exptl_crystal_size_min    	0.05
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'colourless'
_chemical_compound_source    	'from methanolic solution'
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'none'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	2916
_reflns_number_total    	2135
_reflns_number_observed    	1585
_reflns_observed_criterion    	I~net~>2.5\s(I~net~)
_diffrn_reflns_av_R_equivalents    	0.014
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	-6
_diffrn_reflns_limit_h_max    	6
_diffrn_reflns_limit_k_min    	-1
_diffrn_reflns_limit_k_max    	15
_diffrn_reflns_limit_l_min    	-1
_diffrn_reflns_limit_l_max    	21
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	?
_diffrn_standards_interval_time    	60
_diffrn_standards_decay_%    	none
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.030
_refine_ls_wR_factor_obs    	0.033
_refine_ls_goodness_of_fit_obs    	0.59
_refine_ls_number_reflns    	1585
_refine_ls_number_parameters    	252
_refine_ls_hydrogen_treatment    	?
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(F~o~) + 0.004976(F~o~)^2^]'
_refine_ls_shift/esd_max    	0.01
_refine_diff_density_max    	0.23
_refine_diff_density_min    	-0.21
_refine_ls_extinction_method    	'none'
_refine_ls_extinction_coef    	?
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    O(1) .5354(3) .4239(1) .9623(1) .0298(6)
    O(2) .0264(3) .3047(1) .7947(1) .0286(5)
    O(12) -.2050(4) .1220(2) .9161(1) .0320(6)
    O(16) .0695(4) -.0207(2) .7668(1) .0410(7)
    N(1) .3832(3) .4630(2) .9083(1) .0228(6)
    N(2) .1793(3) .2709(1) .8497(1) .0213(6)
    C(1) .2415(5) .6312(2) .8598(2) .0336(9)
    C(2) .2656(6) .7367(2) .8537(2) .043(1)
    C(3) .4483(6) .7866(2) .8905(2) .045(1)
    C(4) .6061(6) .7317(2) .9339(2) .048(1)
    C(5) .5831(5) .6268(2) .9415(2) .0361(9)
    C(6) .4004(5) .5779(2) .9037(1) .0255(7)
    C(7) .4580(5) .4188(2) .8354(1) .0278(8)
    C(8) .4368(5) .3043(2) .8350(2) .0282(8)
    C(9) .1050(5) .3151(2) .9227(1) .0222(7)
    C(10) .1253(4) .4295(2) .9227(2) .0241(7)
    C(11) .1780(5) .1553(2) .8516(2) .0260(8)
    C(12) -.0709(5) .1069(2) .8506(1) .0241(7)
    C(13) -.0482(6) -.0062(2) .8345(2) .034(1)
    H(1) .122(7) .595(3) .829(2) ?
    H(2) .149(6) .772(2) .820(2) ?
    H(3) .450(7) .861(3) .884(2) ?
    H(4) .727(6) .765(2) .958(2) ?
    H(5) .691(6) .582(2) .968(2) ?
    H(12) -.122(6) .111(2) .949(2) ?
    H(16) .047(7) -.074(3) .751(2) ?
    H(71) .365(6) .451(2) .800(2) ?
    H(72) .620(6) .438(2) .825(2) ?
    H(81) .473(5) .280(2) .786(2) ?
    H(82) .538(6) .270(2) .874(2) ?
    H(91) -.053(6) .299(2) .928(1) ?
    H(92) .197(4) .283(2) .959(1) ?
    H(101) .081(4) .460(2) .969(1) ?
    H(102) .029(5) .462(2) .886(2) ?
    H(111) .255(5) .134(2) .808(2) ?
    H(112) .263(5) .137(2) .893(2) ?
    H(121) -.173(4) .137(2) .811(1) ?
    H(131) -.206(5) -.038(2) .833(2) ?
    H(132) .038(5) -.040(2) .873(2) ?
_cod_database_code 2003385