La2U2Se9: An Ordered Lanthanide/Actinide Chalcogenide with a Novel Structure Type
Daniel E. Bugaris; Roy Copping; Tolek Tyliszczak; David K. Shuh; James A. Ibers; Inorganic Chemistry 49 (2010) 2568–2575; doi:10.1021/ic902503n

data_4315099
_publ_contact_author_address
;
        Department of Chemistry
        Northwestern University
        2145 Sheridan Road
        Evanston, IL 60208-3113, USA
;
_publ_contact_author_email       ibers@chem.northwestern.edu
_publ_contact_author_fax         '+1 847 491 2976'
_publ_contact_author_name        'James A. Ibers'
_publ_contact_author_phone       '+1 847 491 5449'
_publ_section_title
;
 La2U2Se9: An Ordered Lanthanide/Actinide Chalcogenide with a Novel
 Structure Type
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2568
_journal_page_last               2575
_journal_paper_doi               10.1021/ic902503n
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'La2 Se9 U2'
_chemical_formula_sum            'La2 Se9 U2'
_chemical_formula_weight         1464.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           51
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2a'
_symmetry_space_group_name_H-M   'P m m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.920(2)
_cell_length_b                   5.6100(11)
_cell_length_c                   10.703(2)
_cell_measurement_reflns_used    4484
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.66
_cell_volume                     655.7(2)
_computing_cell_refinement       'APEX2 version v2009.5-1 (Bruker, 2009)'
_computing_data_collection       'SMART version 5.054 (Bruker, 2000)'
_computing_data_reduction        'SAINT version 7.34a (Bruker, 2009)'
_computing_molecular_graphics    'CrystalMaker version 2.2.1 (Palmer, 2009)'
_computing_publication_material  'SHELXTL-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.949
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7471
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.63
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    55.938
_exptl_absorpt_correction_T_max  0.0613
_exptl_absorpt_correction_T_min  0.0039
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
'face indexed; SADABS version 2008/1 (Sheldrick, 2006)'
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.096
_refine_diff_density_max         2.977
_refine_diff_density_min         -2.682
_refine_diff_density_rms         0.501
_refine_ls_extinction_coef       0.00042(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.289
_refine_ls_matrix_type           full
_refine_ls_number_parameters     43
_refine_ls_number_reflns         926
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.289
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0264
_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
 [1.00000]/[\s^2^(Fo^2^)+(0.0200Fo^2^)^2^] 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0719
_refine_ls_wR_factor_ref         0.0741
_reflns_number_gt                849
_reflns_number_total             926
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902503n_si_001.cif
_cod_data_source_block           finalst
_cod_database_code               4315099