The β-polymorph of uranium phosphide selenide
Oh, George N.; Ibers, James A.; Acta Crystallographica Section E 67 (2011) i75–; doi:10.1107/S1600536811049592

data_2232993
_publ_section_title
;
 The \b-polymorph of uranium phosphide selenide
;
_journal_coeditor_code           WM2560
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i75
_journal_paper_doi               10.1107/S1600536811049592
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'U P Se'
_chemical_formula_moiety         'U P Se'
_chemical_formula_sum            'P Se U'
_chemical_formula_weight         347.96
_chemical_name_systematic
;
uranium phosphide selenide
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   3.9443(4)
_cell_length_b                   3.9443(4)
_cell_length_c                   16.2836(17)
_cell_measurement_reflns_used    1519
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.424
_cell_measurement_theta_min      5.011
_cell_volume                     253.33(4)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'Crystalmaker (Palmer, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008<i>a</i>)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008<i>a</i>)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008<i>a</i>)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            1506
_diffrn_reflns_theta_full        28.40
_diffrn_reflns_theta_max         28.40
_diffrn_reflns_theta_min         2.50
_exptl_absorpt_coefficient_mu    78.664
_exptl_absorpt_correction_T_max  0.1751
_exptl_absorpt_correction_T_min  0.0133
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
'face-indexed (<i>SADABS</i>; Sheldrick, 2008<i>b</i>)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    9.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.891
_refine_diff_density_min         -4.770
_refine_ls_extinction_coef       0.0139(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008a)'
_refine_ls_goodness_of_fit_ref   1.312
_refine_ls_matrix_type           full
_refine_ls_number_parameters     12
_refine_ls_number_reflns         128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.312
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
; calc
[1.00000+0.00000exp(0.00(sin\q/\l)^2^)]/
[\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0377P)^2^+0.0000sin\q/\l]
where P = 1.00000Fo^2^ + 0.00000Fc^2^
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0522
_reflns_number_gt                128
_reflns_number_total             128
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2560.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 4/mmm'
_cod_database_code               2232993
_cod_database_fobs_code          2232993