#------------------------------------------------------------------------------
#$Date: 2025-08-19 00:15:59 +0200 (Tue 19 de Aug de 2025) $
#$Revision: 301787 $
#$URL: svn://www.crystallography.net/cod/cif/1/56/23/1562327.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_1562327
loop_
_publ_author_name
'Oh, George N.'
'Burns, Peter C.'
_publ_section_title
;
 Solid-state actinide acid phosphites from phosphorous acid melts
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              50
_journal_page_last               56
_journal_paper_doi               10.1016/j.jssc.2014.03.029
_journal_volume                  215
_journal_year                    2014
_chemical_formula_sum            'C2 H6 N O4 P'
_chemical_formula_weight         139.05
_chemical_name_common
; 
 Phosphoric acid-acetonitrile 
;
_chemical_name_systematic
; 
 Phosphoric acid-acetonitrile 
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 117.9695(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.0754(7)
_cell_length_b                   9.5524(8)
_cell_length_c                   8.5213(7)
_cell_measurement_temperature    120(2)
_cell_volume                     580.55(8)
_computing_cell_refinement       APEX2
_computing_data_reduction        APEX2
_computing_molecular_graphics    .
_computing_publication_material  .
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measurement_device_type  'Bruker APEX2 KAPPA'
_diffrn_measurement_method       APEX2
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0183
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8272
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         30.360
_diffrn_reflns_theta_min         3.446
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_correction_T_min  0.732
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular block'
_exptl_crystal_F_000             288
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.334
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     97
_refine_ls_number_reflns         1645
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0306P)²+0.1771P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0597
_cod_data_source_file            JSSC-2014-215-50.cif
_cod_data_source_block           hpo4mecn
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1562327
_shelxl_version_number           2013-3
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
P1 P 0.52209(3) 0.18720(2) 0.70159(3) 0.01216(8) Uani 1 1 d . . .
O1 O 0.56416(10) 0.32484(6) 0.79678(9) 0.01602(14) Uani 1 1 d . . .
O2 O 0.32388(11) 0.18243(8) 0.53761(10) 0.02314(16) Uani 1 1 d . . .
O3 O 0.65785(10) 0.14821(8) 0.62808(9) 0.01899(15) Uani 1 1 d . . .
O4 O 0.54032(11) 0.07288(7) 0.83782(9) 0.02002(15) Uani 1 1 d . . .
N1 N -0.05239(14) -0.18726(10) 0.92010(14) 0.0292(2) Uani 1 1 d . . .
C1 C 0.00569(13) -0.11593(11) 0.85028(14) 0.02144(19) Uani 1 1 d . . .
C2 C 0.07856(15) -0.02529(12) 0.76060(15) 0.0248(2) Uani 1 1 d . . .
H1 H 0.623(2) 0.1614(17) 0.524(2) 0.040(4) Uiso 1 1 d . . .
H2 H 0.250(3) 0.2218(19) 0.555(2) 0.048(5) Uiso 1 1 d . . .
H3 H 0.512(2) 0.0046(19) 0.799(2) 0.049(5) Uiso 1 1 d . . .
H4 H -0.014(3) 0.037(2) 0.693(2) 0.055(5) Uiso 1 1 d . . .
H5 H 0.186(3) 0.0139(19) 0.842(2) 0.054(5) Uiso 1 1 d . . .
H6 H 0.107(3) -0.082(2) 0.688(2) 0.055(5) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 P1 O3 114.09(4) . .
O1 P1 O4 107.17(4) . .
O3 P1 O4 107.36(4) . .
O1 P1 O2 112.88(4) . .
O3 P1 O2 104.85(4) . .
O4 P1 O2 110.40(4) . .
N1 C1 C2 179.68(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 O1 1.4978(6) .
P1 O3 1.5418(7) .
P1 O4 1.5497(7) .
P1 O2 1.5552(8) .
N1 C1 1.1401(14) .
C1 C2 1.4498(15) .
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 22619319
