data_2001833
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 834
_journal_page_last 837
_publ_section_title
; ?
;
loop_
_publ_author_name
'Pecaut, J.'
'Bagieu-Beucher, M.'
_chemical_formula_moiety 'C5 H6 N3 O2 +,H2 O3 P1 -'
_chemical_formula_sum 'C5 H8 N3 O5 P1'
_chemical_formula_weight 221.11
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_symmetry_space_group_name_Hall '-C 2yc'
_cell_length_a 16.861(7)
_cell_length_b 11.539(3)
_cell_length_c 11.146(5)
_cell_angle_alpha 90.
_cell_angle_beta 125.08(3)
_cell_angle_gamma 90.
_cell_volume 1775(3)
_cell_formula_units_Z 8
_cell_measurement_reflns_used 22
_cell_measurement_theta_min 8
_cell_measurement_theta_max 15
_cell_measurement_temperature 293
_exptl_crystal_description 'Prism'
_exptl_crystal_colour 'Yellow'
_exptl_crystal_size_max 0.96
_exptl_crystal_size_mid 0.52
_exptl_crystal_size_min 0.40
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.655
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.321
_exptl_absorpt_correction_type 'none'
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type 'MoK\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Nicolet XRD'
_diffrn_measurement_method '\w'
_diffrn_reflns_number 5685
_diffrn_reflns_av_R_equivalents 0.022
_diffrn_reflns_theta_max 30
_diffrn_reflns_limit_h_min -24
_diffrn_reflns_limit_h_max 24
_diffrn_reflns_limit_k_min -17
_diffrn_reflns_limit_k_max 17
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 16
_diffrn_standards_number 3
_diffrn_standards_interval_count 500
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% 5
_reflns_number_total 2890
_reflns_number_observed 2604
_reflns_observed_criterion I>=3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.040
_refine_ls_wR_factor_obs 0.042
_refine_ls_goodness_of_fit_obs 0.489
_refine_ls_number_reflns 2085
_refine_ls_number_parameters 159
_refine_ls_hydrogen_treatment 'refxyz_refB~iso~'
_refine_ls_weighting_scheme unit
_refine_ls_shift/esd_max 0.05
_refine_diff_density_max 0.13
_refine_diff_density_min -0.14
_refine_ls_extinction_method ?
_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 .37234(3) .17623(4) .52856(4)
O(11) .29727(8) .24240(10)
 .38620(10)
O(12) .41052(8) .07930(10)
 .48700(10)
O(13) .33234(8) .14240(10)
 .61290(10)
H(1) .4390(10)
 .253(2) .602(2)
H(2) .260(2) .281(2) .393(2)
C(1) .37710(10)
  .8299(2) .6306(2)
C(3) .39170(10)
  .7774(2) .4397(2)
C(4) .38580(10)
  .6638(2) .4638(2)
C(5) .37630(10)
  .6294(2) .5752(2)
C(6) .37220(10)
  .7111(2) .6576(2)
N(1) .37270(10)
  .9139(2) .70530(10)
N(2) .38960(10)
  .5786(2) .3725(2)
N(3) .38717(9) .85730(10)
.52230(10)
O(21) .40680(10)
   .6092(2) .28670(10)
O(22) .3753(2) .4787(2) .3884(2)
H3 .3940(10)
   .932(2) .507(2)
H4 .3960(10)
   .804(2) .368(2)
H5 .3710(10)
   .547(2) .594(2)
H6 .3640(10)
   .6930(10)
   .729(2)
H7 .3650(10)
   .987(2) .675(2)
H8 .3710(10)
   .902(2) .778(2)