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#$Date: 2025-08-19 00:52:38 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301791 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/18/2001833.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_2001833
loop_
_publ_author_name
'Pecaut, J.'
'Bagieu-Beucher, M.'
_publ_section_title
;
 2-Amino-5-nitropyridinium monohydrogenphosphite
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              834
_journal_page_last               837
_journal_paper_doi               10.1107/S0108270192011302
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C5 H6 N3 O2 +,H2 O3 P1 -'
_chemical_formula_sum            'C5 H8 N3 O5 P'
_chemical_formula_weight         221.11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 125.08(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   16.861(7)
_cell_length_b                   11.539(3)
_cell_length_c                   11.146(5)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      8
_cell_volume                     1774.6(13)
_diffrn_measurement_device       'Nicolet XRD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.022
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5685
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        5
_diffrn_standards_interval_count 500
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.321
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.655
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.96
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.13
_refine_diff_density_min         -0.14
_refine_ls_goodness_of_fit_obs   0.489
_refine_ls_hydrogen_treatment    refxyz_refB~iso~
_refine_ls_number_parameters     159
_refine_ls_number_reflns         2085
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.042
_reflns_number_observed          2604
_reflns_number_total             2890
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            pa1015.cif
_cod_data_source_block           pa1015_structure_1_of_1
_cod_original_cell_volume        1775(3)
_cod_original_formula_sum        'C5 H8 N3 O5 P1'
_cod_database_code               2001833
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)
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(11) P O(12) 107.27(8) yes
O(11) P O(13) 112.09(8) yes
O(11) P H(1) 102.1(9) yes
O(12) P O(13) 115.58(9) yes
N(1) C(1) N(3) 118.5(2) yes
N(1) C(1) C(6) 123.4(2) yes
C(6) C(1) N(3) 118.0(2) yes
C(1) N(3) C(3) 122.8(2) yes
N(3) C(3) C(4) 119.5(2) yes
C(3) C(4) C(5) 120.7(2) yes
C(4) C(5) C(6) 119.0(2) yes
C(5) C(6) C(1) 120.1(2) yes
C(5) C(4) N(2) 120.5(2) yes
C(3) C(4) N(2) 118.8(2) yes
C(4) N(2) O(21) 119.4(2) yes
C(4) N(2) O(22) 116.8(2) yes
O(21) N(2) O(22) 123.8(2) yes
O(12) P H(1) 110.0(10) yes
O(13) P H(1) 109.0(10) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P O(11) 1.5470(10) yes
P O(12) 1.490(2) yes
P O(13) 1.491(2) yes
P H(1) 1.29(2) yes
N(1) C(1) 1.308(3) yes
N(3) C(1) 1.349(3) yes
N(3) C(3) 1.336(3) yes
C(3) C(4) 1.352(3) yes
C(4) C(5) 1.398(3) yes
C(5) C(6) 1.346(3) yes
C(6) C(1) 1.415(3) yes
C(4) N(2) 1.443(3) yes
N(2) O(21) 1.200(3) yes
N(2) O(22) 1.212(3) yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139053962
