Structure of UOSe
Mansuetto, M. F.; Jobic, S.; Ng, H. P.; Ibers, J. A.; Acta Crystallographica Section C 49 (1993) 1584–1585; doi:10.1107/S0108270193002380

data_2001365
_publ_section_title
;
 Structure of UOSe
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1584
_journal_page_last               1585
_journal_paper_doi               10.1107/S0108270193002380
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'U1 O1 Se1'
_chemical_formula_sum            'O Se U'
_chemical_formula_weight         332.99
_chemical_name_systematic
;
uranium oxyselenide
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.885(4)
_cell_length_b                   3.885(4)
_cell_length_c                   6.947(4)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    113
_cell_measurement_theta_max      17.80
_cell_measurement_theta_min      7.43
_cell_volume                     104.85(16)
_computing_cell_refinement       'CELREF, local program'
_computing_data_reduction        'NUPICK, local program'
_computing_molecular_graphics    'SHELXTL/PC (Sheldrick, 1990)'
_computing_publication_material  'SHELXL92 and DATABL, local program'
_computing_structure_refinement  SHELXL92
_computing_structure_solution
;
XS ??Subroutine of SHELXTL/PC ??(Sheldrick, 1990)
;
_diffrn_ambient_temperature      113
_diffrn_measurement_device       'Picker diffractometer'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7093
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_sigmaI/netI    0.0238
_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       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1169
_diffrn_reflns_theta_max         30.07
_diffrn_reflns_theta_min         2.93
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    94.31
_exptl_absorpt_correction_T_max  0.827
_exptl_absorpt_correction_T_min  0.061
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    10.547
_exptl_crystal_description       'flat needle'
_exptl_crystal_F_000             268
_exptl_crystal_size_max          0.372
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.002
_refine_diff_density_max         4.592
_refine_diff_density_min         -1.537
_refine_ls_extinction_coef       0.034(4)
_refine_ls_extinction_method     'SHELXL92 (Sheldrick, 1992)'
_refine_ls_goodness_of_fit_all   1.079
_refine_ls_goodness_of_fit_obs   1.094
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.094
_refine_ls_R_factor_all          0.0226
_refine_ls_R_factor_obs          0.0215
_refine_ls_shift/esd_max         0.113
_refine_ls_shift/esd_mean        0.033
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      'calc, w = 1/[\s^2^(F~o~^2^)+0.0016F^2^]'
_refine_ls_wR_factor_all         0.0491
_refine_ls_wR_factor_obs         0.0481
_reflns_number_observed          109
_reflns_number_total             116
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            st1058.cif
_cod_data_source_block           st1058_structure_1_of_1
_cod_original_cell_volume        104.9(2)
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_original_formula_sum        'O1 U1 Se1'
_cod_database_code               2001365