#------------------------------------------------------------------------------
#$Date: 2021-04-22 11:32:30 +0300 (Thu, 22 Apr 2021) $
#$Revision: 264397 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/19/1561983.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1561983
loop_
_publ_author_name
'Ward, Matthew D.'
'Lee, Minseong'
'Choi, Eun Sang'
'Ibers, James A.'
_publ_section_title
;
 Synthesis and characterization of the quaternary scandium uranium
 selenide CsScUSe3(Se2)
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              307
_journal_page_last               311
_journal_paper_doi               10.1016/j.jssc.2015.03.011
_journal_volume                  226
_journal_year                    2015
_chemical_formula_moiety         'Cs Sc Se5 U'
_chemical_formula_sum            'Cs Sc Se5 U'
_chemical_formula_weight         810.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           63
_space_group_name_Hall           '-C 2c 2'
_space_group_name_H-M_alt        'C m c m'
_atom_sites_solution_hydrogens   .
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   4.0080(2)
_cell_length_b                   21.3652(8)
_cell_length_c                   10.6229(4)
_cell_measurement_reflns_used    943
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      2.70
_cell_volume                     909.66(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Crystalmaker (Palmer, 2013)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1067
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.270
_diffrn_reflns_theta_min         2.704
_exptl_absorpt_coefficient_mu    42.385
_exptl_absorpt_correction_T_max  0.435324
_exptl_absorpt_correction_T_min  0.212800
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'TWINABS (Sheldrick, 2008)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    5.920
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1352
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.021
_refine_diff_density_max         7.655
_refine_diff_density_min         -3.551
_refine_diff_density_rms         0.653
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     30
_refine_ls_number_reflns         1067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0745P)²] where P=(1.0000Fo²+0.0000Fc²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1165
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                900
_reflns_number_total             1067
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            JSSC-2015-226-307.cif
_cod_data_source_block           CsScUSe5
_cod_database_code               1561983
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-1
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.0000 0.61876(3) 0.2500 0.01067(16) Uani 1 4 d S T P . .
Cs1 Cs 0.0000 0.83967(5) 0.2500 0.0163(2) Uani 1 4 d S T P . .
Se1 Se 0.0000 0.20246(5) 0.13869(10) 0.0120(2) Uani 1 2 d S T P . .
Se2 Se 0.0000 0.41471(5) 0.01508(10) 0.0109(2) Uani 1 2 d S T P . .
Se3 Se 0.0000 0.02047(7) 0.2500 0.0111(3) Uani 1 4 d S T P . .
Sc1 Sc 0.0000 0.0000 0.0000 0.0032(4) Uani 1 4 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Sc Sc 0.2519 0.3716 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
Se3 U1 Se3 87.32(4) 5_455 5
Se3 U1 Se2 79.743(18) 5_455 9_565
Se3 U1 Se2 79.743(18) 5 9_565
Se3 U1 Se2 79.743(18) 5_455 2_565
Se3 U1 Se2 79.743(18) 5 2_565
Se2 U1 Se2 151.50(5) 9_565 2_565
Se3 U1 Se1 155.82(2) 5_455 14_556
Se3 U1 Se1 88.25(2) 5 14_556
Se2 U1 Se1 122.72(2) 9_565 14_556
Se2 U1 Se1 76.08(3) 2_565 14_556
Se3 U1 Se1 155.82(2) 5_455 5
Se3 U1 Se1 88.25(2) 5 5
Se2 U1 Se1 76.08(3) 9_565 5
Se2 U1 Se1 122.72(2) 2_565 5
Se1 U1 Se1 47.52(4) 14_556 5
Se3 U1 Se1 88.25(2) 5_455 5_455
Se3 U1 Se1 155.82(2) 5 5_455
Se2 U1 Se1 76.08(3) 9_565 5_455
Se2 U1 Se1 122.72(2) 2_565 5_455
Se1 U1 Se1 104.91(4) 14_556 5_455
Se1 U1 Se1 86.14(3) 5 5_455
Se3 U1 Se1 88.25(2) 5_455 14_456
Se3 U1 Se1 155.82(2) 5 14_456
Se2 U1 Se1 122.72(2) 9_565 14_456
Se2 U1 Se1 76.08(3) 2_565 14_456
Se1 U1 Se1 86.14(3) 14_556 14_456
Se1 U1 Se1 104.91(4) 5 14_456
Se1 U1 Se1 47.52(4) 5_455 14_456
Se3 U1 U1 46.34(2) 5_455 1_455
Se3 U1 U1 133.66(2) 5 1_455
Se2 U1 U1 90.0 9_565 1_455
Se2 U1 U1 90.0 2_565 1_455
Se1 U1 U1 133.068(15) 14_556 1_455
Se1 U1 U1 133.068(15) 5 1_455
Se1 U1 U1 46.932(15) 5_455 1_455
Se1 U1 U1 46.932(15) 14_456 1_455
Se3 U1 U1 133.66(2) 5_455 1_655
Se3 U1 U1 46.34(2) 5 1_655
Se2 U1 U1 90.0 9_565 1_655
Se2 U1 U1 90.0 2_565 1_655
Se1 U1 U1 46.932(15) 14_556 1_655
Se1 U1 U1 46.932(15) 5 1_655
Se1 U1 U1 133.068(15) 5_455 1_655
Se1 U1 U1 133.068(15) 14_456 1_655
U1 U1 U1 180.0 1_455 1_655
Se3 U1 Cs1 136.34(2) 5_455 .
Se3 U1 Cs1 136.34(2) 5 .
Se2 U1 Cs1 104.25(2) 9_565 .
Se2 U1 Cs1 104.25(2) 2_565 .
Se1 U1 Cs1 52.46(2) 14_556 .
Se1 U1 Cs1 52.46(2) 5 .
Se1 U1 Cs1 52.46(2) 5_455 .
Se1 U1 Cs1 52.46(2) 14_456 .
U1 U1 Cs1 90.0 1_455 .
U1 U1 Cs1 90.000(1) 1_655 .
Se2 Cs1 Se2 126.79(5) 14_556 5_455
Se2 Cs1 Se2 68.09(2) 14_556 14_456
Se2 Cs1 Se2 88.39(3) 5_455 14_456
Se2 Cs1 Se2 88.39(3) 14_556 5
Se2 Cs1 Se2 68.09(2) 5_455 5
Se2 Cs1 Se2 126.78(5) 14_456 5
Se2 Cs1 Se1 150.55(3) 14_556 5_455
Se2 Cs1 Se1 80.26(2) 5_455 5_455
Se2 Cs1 Se1 105.741(18) 14_456 5_455
Se2 Cs1 Se1 115.49(2) 5 5_455
Se2 Cs1 Se1 115.49(2) 14_556 14_456
Se2 Cs1 Se1 105.741(18) 5_455 14_456
Se2 Cs1 Se1 80.26(2) 14_456 14_456
Se2 Cs1 Se1 150.55(3) 5 14_456
Se1 Cs1 Se1 36.84(3) 5_455 14_456
Se2 Cs1 Se1 105.741(18) 14_556 5
Se2 Cs1 Se1 115.49(2) 5_455 5
Se2 Cs1 Se1 150.55(3) 14_456 5
Se2 Cs1 Se1 80.26(2) 5 5
Se1 Cs1 Se1 64.75(2) 5_455 5
Se1 Cs1 Se1 76.88(3) 14_456 5
Se2 Cs1 Se1 80.26(2) 14_556 14_556
Se2 Cs1 Se1 150.55(3) 5_455 14_556
Se2 Cs1 Se1 115.49(2) 14_456 14_556
Se2 Cs1 Se1 105.741(18) 5 14_556
Se1 Cs1 Se1 76.88(3) 5_455 14_556
Se1 Cs1 Se1 64.75(2) 14_456 14_556
Se1 Cs1 Se1 36.84(3) 5 14_556
Se2 Cs1 Se3 63.39(2) 14_556 1_565
Se2 Cs1 Se3 63.39(2) 5_455 1_565
Se2 Cs1 Se3 63.39(2) 14_456 1_565
Se2 Cs1 Se3 63.39(2) 5 1_565
Se1 Cs1 Se3 141.559(15) 5_455 1_565
Se1 Cs1 Se3 141.559(15) 14_456 1_565
Se1 Cs1 Se3 141.559(15) 5 1_565
Se1 Cs1 Se3 141.559(15) 14_556 1_565
Se2 Cs1 Cs1 55.956(11) 14_556 1_655
Se2 Cs1 Cs1 124.045(11) 5_455 1_655
Se2 Cs1 Cs1 124.045(11) 14_456 1_655
Se2 Cs1 Cs1 55.956(11) 5 1_655
Se1 Cs1 Cs1 122.374(12) 5_455 1_655
Se1 Cs1 Cs1 122.374(12) 14_456 1_655
Se1 Cs1 Cs1 57.625(12) 5 1_655
Se1 Cs1 Cs1 57.625(12) 14_556 1_655
Se3 Cs1 Cs1 90.0 1_565 1_655
Se2 Cs1 Cs1 124.045(11) 14_556 1_455
Se2 Cs1 Cs1 55.956(11) 5_455 1_455
Se2 Cs1 Cs1 55.956(11) 14_456 1_455
Se2 Cs1 Cs1 124.045(11) 5 1_455
Se1 Cs1 Cs1 57.625(12) 5_455 1_455
Se1 Cs1 Cs1 57.625(12) 14_456 1_455
Se1 Cs1 Cs1 122.374(12) 5 1_455
Se1 Cs1 Cs1 122.374(12) 14_556 1_455
Se3 Cs1 Cs1 90.0 1_565 1_455
Cs1 Cs1 Cs1 180.0 1_655 1_455
Se2 Cs1 Se1 140.944(17) 14_556 9_565
Se2 Cs1 Se1 54.145(19) 5_455 9_565
Se2 Cs1 Se1 140.944(17) 14_456 9_565
Se2 Cs1 Se1 54.145(18) 5 9_565
Se1 Cs1 Se1 61.61(2) 5_455 9_565
Se1 Cs1 Se1 98.16(2) 14_456 9_565
Se1 Cs1 Se1 61.61(2) 5 9_565
Se1 Cs1 Se1 98.16(2) 14_556 9_565
Se3 Cs1 Se1 102.30(2) 1_565 9_565
Cs1 Cs1 Se1 90.0 1_655 9_565
Cs1 Cs1 Se1 90.0 1_455 9_565
Se1 Se1 U1 66.24(2) 10_556 5_445
Se1 Se1 U1 66.24(2) 10_556 5_545
U1 Se1 U1 86.14(3) 5_445 5_545
Se1 Se1 Cs1 71.581(16) 10_556 5_545
U1 Se1 Cs1 135.69(3) 5_445 5_545
U1 Se1 Cs1 89.103(19) 5_545 5_545
Se1 Se1 Cs1 71.581(16) 10_556 5_445
U1 Se1 Cs1 89.103(19) 5_445 5_445
U1 Se1 Cs1 135.69(3) 5_545 5_445
Cs1 Se1 Cs1 64.75(2) 5_545 5_445
Se1 Se1 Cs1 167.70(2) 10_556 9_565
U1 Se1 Cs1 105.30(3) 5_445 9_565
U1 Se1 Cs1 105.30(3) 5_545 9_565
Cs1 Se1 Cs1 118.39(2) 5_545 9_565
Cs1 Se1 Cs1 118.39(2) 5_445 9_565
Sc1 Se2 Sc1 95.22(3) 5 5_455
Sc1 Se2 U1 96.20(3) 5 9_565
Sc1 Se2 U1 96.20(3) 5_455 9_565
Sc1 Se2 Cs1 85.899(18) 5 5_545
Sc1 Se2 Cs1 139.06(4) 5_455 5_545
U1 Se2 Cs1 124.44(3) 9_565 5_545
Sc1 Se2 Cs1 139.06(4) 5 5_445
Sc1 Se2 Cs1 85.899(18) 5_455 5_445
U1 Se2 Cs1 124.44(3) 9_565 5_445
Cs1 Se2 Cs1 68.09(2) 5_545 5_445
Sc1 Se3 Sc1 161.30(7) . 2
Sc1 Se3 U1 96.75(2) . 5_545
Sc1 Se3 U1 96.75(2) 2 5_545
Sc1 Se3 U1 96.75(2) . 5_445
Sc1 Se3 U1 96.75(2) 2 5_445
U1 Se3 U1 87.32(4) 5_545 5_445
Sc1 Se3 Cs1 80.65(3) . 1_545
Sc1 Se3 Cs1 80.65(3) 2 1_545
U1 Se3 Cs1 136.34(2) 5_545 1_545
U1 Se3 Cs1 136.34(2) 5_445 1_545
Se3 Sc1 Se3 180.0 . 9
Se3 Sc1 Se2 87.09(3) . 13
Se3 Sc1 Se2 92.91(3) 9 13
Se3 Sc1 Se2 92.91(3) . 5_445
Se3 Sc1 Se2 87.09(3) 9 5_445
Se2 Sc1 Se2 180.00(3) 13 5_445
Se3 Sc1 Se2 87.09(3) . 13_455
Se3 Sc1 Se2 92.91(3) 9 13_455
Se2 Sc1 Se2 95.22(3) 13 13_455
Se2 Sc1 Se2 84.78(3) 5_445 13_455
Se3 Sc1 Se2 92.91(3) . 5_545
Se3 Sc1 Se2 87.09(3) 9 5_545
Se2 Sc1 Se2 84.78(3) 13 5_545
Se2 Sc1 Se2 95.22(3) 5_445 5_545
Se2 Sc1 Se2 180.00(3) 13_455 5_545
Se3 Sc1 Cs1 61.56(3) . 1_545
Se3 Sc1 Cs1 118.44(3) 9 1_545
Se2 Sc1 Cs1 124.538(19) 13 1_545
Se2 Sc1 Cs1 55.462(19) 5_445 1_545
Se2 Sc1 Cs1 124.538(19) 13_455 1_545
Se2 Sc1 Cs1 55.462(19) 5_545 1_545
Se3 Sc1 Cs1 118.44(3) . 9_565
Se3 Sc1 Cs1 61.56(3) 9 9_565
Se2 Sc1 Cs1 55.462(19) 13 9_565
Se2 Sc1 Cs1 124.538(19) 5_445 9_565
Se2 Sc1 Cs1 55.462(19) 13_455 9_565
Se2 Sc1 Cs1 124.538(19) 5_545 9_565
Cs1 Sc1 Cs1 180.000(17) 1_545 9_565
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
U1 Se3 2.9028(12) 5_455
U1 Se3 2.9028(12) 5
U1 Se2 2.9053(10) 9_565
U1 Se2 2.9053(10) 2_565
U1 Se1 2.9347(8) 14_556
U1 Se1 2.9347(8) 5
U1 Se1 2.9347(8) 5_455
U1 Se1 2.9347(8) 14_456
U1 U1 4.0080(2) 1_455
U1 U1 4.0080(2) 1_655
U1 Cs1 4.7198(12) .
Cs1 Se2 3.5796(10) 14_556
Cs1 Se2 3.5796(10) 5_455
Cs1 Se2 3.5796(10) 14_456
Cs1 Se2 3.5796(10) 5
Cs1 Se1 3.7427(12) 5_455
Cs1 Se1 3.7427(12) 14_456
Cs1 Se1 3.7427(12) 5
Cs1 Se1 3.7427(12) 14_556
Cs1 Se3 3.8628(19) 1_565
Cs1 Cs1 4.0080(2) 1_655
Cs1 Cs1 4.0080(2) 1_455
Cs1 Se1 4.2259(11) 9_565
Se1 Se1 2.365(2) 10_556
Se1 U1 2.9347(8) 5_445
Se1 U1 2.9347(8) 5_545
Se1 Cs1 3.7427(12) 5_545
Se1 Cs1 3.7427(12) 5_445
Se1 Cs1 4.2259(11) 9_565
Se2 Sc1 2.7134(7) 5
Se2 Sc1 2.7134(7) 5_455
Se2 U1 2.9053(10) 9_565
Se2 Cs1 3.5796(10) 5_545
Se2 Cs1 3.5796(10) 5_445
Se3 Sc1 2.6915(3) .
Se3 Sc1 2.6915(3) 2
Se3 U1 2.9028(12) 5_545
Se3 U1 2.9028(12) 5_445
Se3 Cs1 3.8628(19) 1_545
Sc1 Se3 2.6915(3) 9
Sc1 Se2 2.7134(7) 13
Sc1 Se2 2.7134(7) 5_445
Sc1 Se2 2.7134(7) 13_455
Sc1 Se2 2.7134(7) 5_545
Sc1 Cs1 4.3344(8) 1_545
Sc1 Cs1 4.3344(8) 9_565
