#------------------------------------------------------------------------------
#$Date: 2012-02-03 19:16:24 +0200 (Fri, 03 Feb 2012) $
#$Revision: 32112 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/18/2001823.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2001823
loop_
_publ_author_name
'Averbuch-Pouchot, M.-T.'
_publ_section_title
;
 Structures of glycinium phosphite and glycylglycinium phosphite
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              815
_journal_page_last               818
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C2 H8 N O5 P'
_chemical_formula_weight         157.062
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 100.43(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.7920(10)
_cell_length_b                   8.4870(10)
_cell_length_c                   7.411(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     605.71(19)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w
_diffrn_radiation_type           AgK\a
_diffrn_radiation_wavelength     0.5608
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3959
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count '400 (orientation)'
_diffrn_standards_interval_time  '60 (intensity)'
_diffrn_standards_number         '2 orientation and 2 intensity'
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_description       plates
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.32
_refine_diff_density_max         0.285
_refine_diff_density_min         -0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.317
_refine_ls_number_parameters     611
_refine_ls_number_reflns         2093
_refine_ls_R_factor_obs          0.027
_refine_ls_shift/esd_max         '0.16 (B of H)'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.027
_reflns_number_observed          2093
_reflns_number_total             2154
_reflns_observed_criterion       I>4\s(I)
_[local]_cod_data_source_file    pa1020.cif
_[local]_cod_data_source_block   pa1020_structure_1_of_2
_[local]_cod_chemical_formula_sum_orig 'C2 H8 N1 O5 P1'
_cod_original_cell_volume        607.3(3)
_cod_database_code               2001823
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)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N C(1) 1.4720(10) no
C(1) C(2) 1.5050(10) no
C(2) O(4) 1.2070(10) no
C(2) O(5) 1.3180(10) no
O(1) P 1.5080(10) no
O(2) P 1.5200(10) no
O(3) P 1.5310(10) no
H P 1.32(2) no
O(1) O(2) 2.4960(10) no
O(1) O(3) 2.5230(10) no
O(1) H 2.27(2) no
O(2) O(3) 2.5200(10) no
O(2) H 2.31(2) no
O(3) H 2.29(2) no
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
N C(1) C(2) 110.42(9) no
C(1) C(2) O(4) 122.98(9) no
C(1) C(2) O(5) 122.18(9) no
O(4) C(2) O(5) 124.84(9) no
H(1N) N H(2N) 106(2) no
H(1N) N H(3N) 108(2) no
H(2N) N H(3N) 108(2) no
H(1N) N C(1) 109.0(10) no
H(2N) N C(1) 112.0(10) no
H(3N) N C(1) 113.0(10) no
H(1C1) C(1) C(2) 108.0(10) no
H(2C1) C(1) C(2) 109.0(10) no
N C(1) H(1C1) 109.0(10) no
H(2C1) C(1) N 106.0(10) no
H(1C1) C(1) H(2C1) 114(2) no
O(1) P O(2) 110.10(5) no
O(1) P O(3) 112.24(4) no
O(1) P H 106.5(8) no
O(2) P O(3) 111.36(5) no
O(2) P H 108.7(7) no
O(3) P H 106.7(8) no
P O(2) H(02) 108(4) no
P O(3) H(03) 121(3) no