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_4316565
_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         'K Np2 Se6'
_chemical_formula_sum            'K Np2 Se6'
_chemical_formula_weight         986.86
_chemical_name_common            'Potassium dineptunium hexaselenide'
_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                   4.0377(7)
_cell_length_b                   5.5250(10)
_cell_length_c                   21.558(4)
_cell_measurement_reflns_used    2562
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.62
_cell_measurement_theta_min      3.78
_cell_volume                     480.92(15)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'CrystalMaker (Palmer, 2008)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0202
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            3927
_diffrn_reflns_theta_full        32.89
_diffrn_reflns_theta_max         32.89
_diffrn_reflns_theta_min         3.78
_exptl_absorpt_coefficient_mu    44.544
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.3439
_exptl_absorpt_correction_type   'numerical (SADABS; Sheldrick, 2006)'
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             818
_exptl_crystal_size_max          0.095
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.020
_refine_diff_density_max         4.631
_refine_diff_density_min         -2.488
_refine_diff_density_rms         0.470
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.911
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.911
_refine_ls_R_factor_all          0.0320
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0197Fo^2^)^2^]

;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0632
_reflns_number_gt                502
_reflns_number_total             545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic1008895_si_001_7.cif
_cod_data_source_block           KNpSe
_cod_original_cell_volume        480.91(15)
_cod_database_code               4316565