Dichalcogenide Bonding in Seven Alkali-Metal Actinide Chalcogenides of the KTh2Se6 Structure Type
Daniel E. Bugaris; Daniel M. Wells; Jiyong Yao; S. Skanthakumar; Richard G. Haire; L. Soderholm; James A. Ibers; Inorganic Chemistry 49 (2010) 8381–8388; doi:10.1021/ic1008895

data_4316500
_publ_contact_author_address
;
Department of Chemistry
Northwestern University
Evanston, IL 60208-3113
;
_publ_contact_author_email       ibers@chem.northwestern.edu
_publ_contact_author_fax         '1 847 491 3976'
_publ_contact_author_name        'James A. Ibers'
_publ_contact_author_phone       '1 847 491 5449'
_publ_section_title
;
 Dichalcogenide Bonding in Seven Alkali-Metal Actinide Chalcogenides of
 the KTh2Se6 Structure Type
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8381
_journal_page_last               8388
_journal_paper_doi               10.1021/ic1008895
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         '2(Se3 U), Tl'
_chemical_formula_sum            'Se6 Tl U2'
_chemical_formula_weight         1154.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           71
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2'
_symmetry_space_group_name_H-M   'I m m m'
_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                   4.0387(5)
_cell_length_b                   5.5524(7)
_cell_length_c                   21.646(3)
_cell_measurement_reflns_used    1956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.57
_cell_measurement_theta_min      3.79
_cell_volume                     485.40(11)
_computing_cell_refinement       'APEX2 version 2009.5-1 (Bruker, 2009)'
_computing_data_collection       'APEX2 version 2009.5-1 (Bruker, 2009)'
_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 0.996
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX2 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  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            2786
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.59
_diffrn_reflns_theta_min         3.77
_exptl_absorpt_coefficient_mu    72.252
_exptl_absorpt_correction_T_max  0.0699
_exptl_absorpt_correction_T_min  0.0044
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
'face indexed; SADABS version 2008/1 (Sheldrick, 2008)' 
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.897
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             938
_exptl_crystal_size_max          0.303
_exptl_crystal_size_mid          0.116
_exptl_crystal_size_min          0.047
_refine_diff_density_max         8.479
_refine_diff_density_min         -2.680
_refine_diff_density_rms         0.660
_refine_ls_extinction_coef       0.0019(4)
_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   1.878
_refine_ls_matrix_type           full
_refine_ls_number_parameters     19
_refine_ls_number_reflns         386
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.878
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0343
_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+0.00000exp(0.00(sin\q/\l)^2^)]/ 
   [\s^2^(Fo^2^)+0.0000+0.0000*P+(0.0400P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1088
_refine_ls_wR_factor_ref         0.1092
_reflns_number_gt                377
_reflns_number_total             386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1008895_si_001_5.cif
_cod_data_source_block           TlUSe
_cod_original_cell_volume        485.41(10)
_cod_database_code               4316500