Uranium trisulfide, US~3~
Jung-eun Kwak; Danielle L. Gray; Hoseop Yun; James A. Ibers; Acta Crystallographica Section E 62 (2006) i86–i87; doi:10.1107/S1600536806007409

data_2208732
_publ_section_title
;
 Uranium trisulfide, US~3~
;
_journal_coeditor_code           SQ3008
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i86
_journal_page_last               i87
_journal_paper_doi               10.1107/S1600536806007409
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'U S3'
_chemical_formula_moiety         'S3 U'
_chemical_formula_sum            'S3 U'
_chemical_formula_weight         334.21
_chemical_name_common            'uranium triselenide'
_chemical_name_systematic
;
uranium trisulfide
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.258(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.3738(14)
_cell_length_b                   3.9598(10)
_cell_length_c                   9.032(2)
_cell_measurement_reflns_used    2131
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.784
_cell_measurement_theta_min      2.269
_cell_volume                     190.65(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics    'CrystalMaker (CrystalMaker Software, 2005)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       \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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0292
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2232
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.80
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    43.949
_exptl_absorpt_correction_T_max  0.54168
_exptl_absorpt_correction_T_min  0.04891
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.822
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'plate-like needle'
_exptl_crystal_F_000             280
_exptl_crystal_size_max          0.346
_exptl_crystal_size_mid          0.058
_exptl_crystal_size_min          0.014
_refine_diff_density_max         7.920
_refine_diff_density_min         -2.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_matrix_type           full
_refine_ls_number_parameters     25
_refine_ls_number_reflns         521
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.158
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0308
_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 w=1/[\s^2^(Fo^2^)+(0.0643P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0842
_refine_ls_wR_factor_ref         0.0851
_reflns_number_gt                510
_reflns_number_total             521
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sq3008.cif
_cod_data_source_block           I
_cod_original_cell_volume        190.66(8)
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               2208732
_cod_database_fobs_code          2208732