#------------------------------------------------------------------------------
#$Date: 2008-01-26 15:05:32 +0200 (Sat, 26 Jan 2008) $
#$Revision: 19 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001823.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_2001823
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 815
_journal_page_last 818
loop_
_publ_author_name
'Averbuch-Pouchot, M.-T.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C2 H8 N1 O5 P1'
_chemical_formula_weight 157.062
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21/a 1'
_symmetry_space_group_name_Hall '-P 2yab'
_cell_length_a 9.7920(10)
_cell_length_b 8.4870(10)
_cell_length_c 7.411(2)
_cell_angle_alpha  90
_cell_angle_beta 100.43(2)
_cell_angle_gamma  90
_cell_volume 607.3(3)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 22
_cell_measurement_theta_min 10
_cell_measurement_theta_max 12
_cell_measurement_temperature 295
_exptl_crystal_description plates
_exptl_crystal_colour 'colorless'
_exptl_crystal_size_max 0.51
_exptl_crystal_size_mid 0.40
_exptl_crystal_size_min 0.32
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.722
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.223
_exptl_absorpt_correction_type none
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'AgK\a'
_diffrn_radiation_wavelength 0.5608
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\w'
_diffrn_reflns_number 3959
_diffrn_reflns_av_R_equivalents 0.01
_diffrn_reflns_theta_max 30
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -13
_diffrn_reflns_limit_l_max 12
_diffrn_standards_number '2 orientation and 2 intensity'
_diffrn_standards_interval_count '400 (orientation)'
_diffrn_standards_interval_time '60 (intensity)'
_diffrn_standards_decay_% none
_reflns_number_total 2154
_reflns_number_observed 2093
_reflns_observed_criterion I>4\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.027
_refine_ls_wR_factor_obs 0.027
_refine_ls_goodness_of_fit_obs 0.317
_refine_ls_number_reflns 2093
_refine_ls_number_parameters 611
_refine_ls_weighting_scheme unit
_refine_ls_shift/esd_max '0.16 (B of H)'
_refine_diff_density_max 0.285
_refine_diff_density_min -0.255
_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
P .50864(3) .31263(3) .75481(4)
O(1) .46665(8) .14342(8) .71550(10)
O(2) .48470(10)
  .36230(10)
   .94360(10)
O(3) .43642(9) .42480(10)
.60560(10)
N .17719(9) .57310(10)
 .64690(10)
C(1) .20050(10)
  .69840(10)
   .78630(10)
C(2) .30339(9) .81690(10)
.74040(10)
O(4) .36358(8) .80110(10)
.61300(10)
O(5) .3186(9) .93740(10)
   .85430(10)
H .643(2) .321(2) .752(2)
H(O2) .495(5) .454(5) .952(6)
H(O3) .477(4) .460(5) .530(6)
H(1N) .139(2) .614(2) .541(3)
H(2N) .117(2) .498(3) .673(3)
H(3N) .253(2) .526(2) .632(3)
H(1C1) .2380(10)
   .652(2) .905(3)
H(2C1) .113(2) .748(3) .781(3)
H(O5) .375(2) 1.002(3) .817(3)