#------------------------------------------------------------------------------
#$Date: 2008-11-20 21:58:43 +0200 (Thu, 20 Nov 2008) $
#$Revision: 481 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/2001824.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_2001824
_journal_name_full 'Acta Crystallographica Section C'
_journal_year 1993
_journal_volume 49
_journal_page_first 815
_journal_page_last 818
loop_
_publ_author_name
'Averbuch-Pouchot, M.-T.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C4 H11 N2 O6 P1'
_chemical_formula_weight 214.112
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P 1 21 1'
_symmetry_space_group_name_Hall 'P 2y1'
_cell_length_a 10.003(4)
_cell_length_b 4.9240(10)
_cell_length_c 9.343(2)
_cell_angle_alpha  90
_cell_angle_beta 90.88(2)
_cell_angle_gamma  90
_cell_volume 460.1(4)
_cell_formula_units_Z 2
_cell_measurement_reflns_used 22
_cell_measurement_theta_min 10
_cell_measurement_theta_max 11
_cell_measurement_temperature 295
_exptl_crystal_description 'long prism'
_exptl_crystal_colour 'colorless'
_exptl_crystal_size_max 0.52
_exptl_crystal_size_mid 0.36
_exptl_crystal_size_min 0.28
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.545
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.169
_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 3026
_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 17
_diffrn_reflns_limit_l_min -15
_diffrn_reflns_limit_l_max 15
_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 1942
_reflns_number_observed 1924
_reflns_observed_criterion I>4\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.028
_refine_ls_wR_factor_obs 0.030
_refine_ls_goodness_of_fit_obs 0.231
_refine_ls_number_reflns 1924
_refine_ls_number_parameters 161
_refine_ls_weighting_scheme unit
_refine_ls_shift/esd_max '0.15 [B of H(2C1)]'
_refine_diff_density_max 0.387
_refine_diff_density_min -0.170
_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 .81589(3) .0 .4513(4)
O(1) .66750(10)
  -.0179(4) .46360(10)
O(2) .89710(10)
  -.0580(3) .58470(10)
O(3) .85010(10)
  .2869(3) .3895(2)
N(1) .52470(10)
  .7745(4) .6866(2)
C(1) .4634(2) .9916(5) .7714(2)
C(2) .3577(2) .8801(4) .8681(2)
O(4) .34520(10)
  .6349(3) .8894(2)
N(2) .2803(2) 1.0666(3) .9278(2)
C(3) .1627(2) .9868(6) 1.0038(2)
C(4) .1914(2) .8472(4) 1.1443(2)
O(5) .29210(10)
  .8792(3) 1.2150(2)
O(6) .09380(10)
  .6886(5) 1.1804(2)
H .858(2) -.145(5) .352(2)
H(O3) .927(3) .334(6) .397(3)
H(1N1) .580(2) .843(6) .617(2)
H(2N1) .572(2) .666(7) .740(3)
H(3N1) .463(2) .704(6) .645(2)
H(1C1) .429(3) 1.111(6) .706(3)
H(2C1) .534(2) 1.071(5) .830(2)
H(N2) .293(2) 1.209(6) .916(2)
H(1C3) .107(3) .857(7) .940(3)
H(2C3) .111(3) 1.140(8) 1.028(3)
H(O6) .101(3) .634(7) 1.261(3)