Synthesis and characterization of the quaternary scandium uranium selenide CsScUSe3(Se2)
Ward, Matthew D.; Lee, Minseong; Choi, Eun Sang; Ibers, James A.; Journal of Solid State Chemistry 226 (2015) 307–311; doi:10.1016/j.jssc.2015.03.011

data_1561983
_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       '\f and \w 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/[\s^2^(Fo^2^)+(0.0745P)^2^] where P=(1.0000Fo^2^+0.0000Fc^2^)'
_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 > 2\s(I)'
_cod_data_source_file            JSSC-2015-226-307.cif
_cod_data_source_block           CsScUSe5
_cod_database_code               1561983
_shelxl_version_number           2014-1
_shelx_res_checksum              21458
_shelx_hkl_checksum              32063