#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/18/2001824.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_2001824
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_paper_doi               10.1107/S0108270192010771
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C4 H11 N2 O6 P'
_chemical_formula_weight         214.112
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 90.88(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.003(4)
_cell_length_b                   4.9240(10)
_cell_length_c                   9.343(2)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    295
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     460.1(2)
_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       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3026
_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    0.169
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_description       'long prism'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.387
_refine_diff_density_min         -0.170
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.231
_refine_ls_number_parameters     161
_refine_ls_number_reflns         1924
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         '0.15 [B of H(2C1)]'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.030
_reflns_number_observed          1924
_reflns_number_total             1942
_reflns_observed_criterion       I>4\s(I)
_cod_data_source_file            pa1020.cif
_cod_data_source_block           pa1020_structure_2_of_2
_cod_original_cell_volume        460.1(4)
_cod_original_formula_sum        'C4 H11 N2 O6 P1'
_cod_database_code               2001824
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y+1/2,-z
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)
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
O(1) P O(2) 116.73(7) no
O(1) P O(3) 107.74(9) no
O(1) P H 112.0(10) no
O(2) P O(3) 111.01(8) no
O(2) P H 109.0(10) no
O(3) P H 99.0(10) no
P O(3) H(03) 116(2) no
H(1N1) N(1) H(2N1) 108(2) no
H(1N1) N(1) H(3N1) 107(2) no
H(2N1) N(1) H(3N1) 115(3) no
H(1N1) N(1) C(1) 112(2) no
H(2N1) N(1) C(1) 111(2) no
H(3N1) N(1) C(1) 105(2) no
C(4) O(6) H(O6) 113(2) no
H(1C1) C(1) N(1) 105(2) no
H(2C1) C(1) N(1) 107.0(10) no
H(1C1) C(1) C(2) 112(2) no
H(2C1) C(1) C(2) 109.0(10) no
H(1C1) C(1) H(2C1) 112(2) no
C(2) N(2) H(N2) 120(2) no
C(3) N(2) H(N2) 119(2) no
N(2) C(3) H(1C3) 109(2) no
N(2) C(3) H(2C3) 111(2) no
C(4) C(3) H(1C3) 108(2) no
C(4) C(3) H(2C3) 105(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(1) 1.470(3) no
C(1) C(2) 1.506(2) no
C(2) O(4) 1.230(2) no
C(2) N(2) 1.329(2) no
N(2) C(3) 1.438(2) no
C(3) C(4) 1.506(3) no
C(4) O(5) 1.206(2) no
C(4) O(6) 1.299(2) no
O(1) P 1.4930(10) no
O(2) P 1.5050(10) no
O(3) P 1.566(2) no
H P 1.25(2) no
O(1) O(2) 2.5530(10) no
O(1) O(3) 2.472(2) no
O(1) H 2.27(2) no
O(2) O(3) 2.531(2) no
O(2) H 2.24(2) no
O(3) H 2.15(3) no
C(1) H(1C1) 0.92(3) no
C(1) H(2C1) 0.97(2) no
N(2) H(N2) 0.72(3) no
C(3) H(1C3) 1.03(3) no
C(3) H(2C3) 0.95(4) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053959
