Solid-state actinide acid phosphites from phosphorous acid melts
Oh, George N.; Burns, Peter C.; Journal of Solid State Chemistry 215 (2014) 50–56; doi:10.1016/j.jssc.2014.03.029

data_1562327
_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/[\s^2^(Fo^2^)+(0.0306P)^2^+0.1771P] where P=(Fo^2^+2Fc^2^)/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
_shelx_res_checksum              69252