#------------------------------------------------------------------------------
#$Date: 2016-02-20 04:06:23 +0100 (Sat 20 de Feb de 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/87/2208732.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2208732
loop_
_publ_author_name
'Jung-eun Kwak'
'Danielle L. Gray'
'Hoseop Yun'
'James A. Ibers'
_publ_section_title
;
 Uranium trisulfide, US₃
;
_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       ω
_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/[σ²(Fo²)+(0.0643P)²] where P=(Fo²+2Fc²)/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>2σ(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
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
U U1 0.28292(5) 0.2500 0.15671(3) 0.0064(2) Uani d S 1
S S1 0.4794(5) 0.2500 0.6668(3) 0.0092(5) Uani d S 1
S S2 0.7634(4) 0.2500 0.0609(3) 0.0071(5) Uani d S 1
S S3 0.8656(5) 0.2500 0.6584(3) 0.0100(5) Uani d S 1
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
U1 0.0057(3) 0.0033(3) 0.0100(3) 0.000 0.00029(18) 0.000
S1 0.0090(12) 0.0066(10) 0.0109(12) 0.000 -0.0024(9) 0.000
S2 0.0051(11) 0.0072(11) 0.0089(11) 0.000 0.0002(8) 0.000
S3 0.0104(13) 0.0073(12) 0.0125(12) 0.000 0.0028(9) 0.000
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
U U -9.6767 9.6646 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
S1 U1 S1 3_666 3_656 91.98(8)
S1 U1 S3 3_666 3_666 44.37(8)
S1 U1 S3 3_656 3_666 108.22(7)
S1 U1 S3 3_666 3_656 108.22(7)
S1 U1 S3 3_656 3_656 44.37(8)
S3 U1 S3 3_666 3_656 91.18(8)
S1 U1 S2 3_666 3_655 156.30(7)
S1 U1 S2 3_656 3_655 83.73(6)
S3 U1 S2 3_666 3_655 158.16(7)
S3 U1 S2 3_656 3_655 84.85(6)
S1 U1 S2 3_666 3_665 83.73(6)
S1 U1 S2 3_656 3_665 156.30(7)
S3 U1 S2 3_666 3_665 84.85(6)
S3 U1 S2 3_656 3_665 158.16(7)
S2 U1 S2 3_655 3_665 90.88(7)
S1 U1 S2 3_666 1_455 123.18(5)
S1 U1 S2 3_656 1_455 123.18(5)
S3 U1 S2 3_666 1_455 80.53(7)
S3 U1 S2 3_656 1_455 80.53(7)
S2 U1 S2 3_655 1_455 77.64(6)
S2 U1 S2 3_665 1_455 77.64(6)
S1 U1 S2 3_666 . 78.60(6)
S1 U1 S2 3_656 . 78.60(6)
S3 U1 S2 3_666 . 121.90(6)
S3 U1 S2 3_656 . 121.90(6)
S2 U1 S2 3_655 . 77.70(6)
S2 U1 S2 3_665 . 77.70(6)
S2 U1 S2 1_455 . 144.56(10)
S1 U1 U1 3_666 1_565 44.01(4)
S1 U1 U1 3_656 1_565 135.99(4)
S3 U1 U1 3_666 1_565 44.41(4)
S3 U1 U1 3_656 1_565 135.59(4)
S2 U1 U1 3_655 1_565 135.44(4)
S2 U1 U1 3_665 1_565 44.56(4)
S2 U1 U1 1_455 1_565 90.0
S2 U1 U1 . 1_565 90.0
S1 U1 U1 3_666 1_545 135.99(4)
S1 U1 U1 3_656 1_545 44.01(4)
S3 U1 U1 3_666 1_545 135.59(4)
S3 U1 U1 3_656 1_545 44.41(4)
S2 U1 U1 3_655 1_545 44.56(4)
S2 U1 U1 3_665 1_545 135.44(4)
S2 U1 U1 1_455 1_545 90.0
S2 U1 U1 . 1_545 90.0
U1 U1 U1 1_565 1_545 180.000(15)
S3 S1 U1 . 3_666 68.29(7)
S3 S1 U1 . 3_656 68.29(7)
U1 S1 U1 3_666 3_656 91.98(8)
U1 S2 U1 3_655 3_665 90.88(7)
U1 S2 U1 3_655 1_655 102.36(6)
U1 S2 U1 3_665 1_655 102.36(6)
U1 S2 U1 3_655 . 102.30(6)
U1 S2 U1 3_665 . 102.30(6)
U1 S2 U1 1_655 . 144.56(10)
S1 S3 U1 . 3_666 67.34(8)
S1 S3 U1 . 3_656 67.34(8)
U1 S3 U1 3_666 3_656 91.18(8)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
U1 S1 3_666 2.7530(18) y
U1 S1 3_656 2.7530(18) y
U1 S3 3_666 2.7716(19) y
U1 S3 3_656 2.7716(19) y
U1 S2 3_655 2.7787(18) y
U1 S2 3_665 2.7787(18) y
U1 S2 1_455 2.817(2) y
U1 S2 . 2.825(2) y
U1 U1 1_565 3.9598(10) ?
U1 U1 1_545 3.9598(10) ?
S1 S3 . 2.086(4) y
S1 U1 3_666 2.7529(18) ?
S1 U1 3_656 2.7529(18) ?
S2 U1 3_655 2.7787(18) ?
S2 U1 3_665 2.7787(18) ?
S2 U1 1_655 2.817(2) ?
S3 U1 3_666 2.7716(19) ?
S3 U1 3_656 2.7716(19) ?
