Single-Crystal Structures, Optical Absorptions, and Electronic Distributions of Thorium Oxychalcogenides ThOQ (Q = S, Se, Te)
Lukasz A. Koscielski; Emilie Ringe; Richard P. Van Duyne; Donald E. Ellis; James A. Ibers; Inorganic Chemistry 51 (2012) 8112–8118; doi:10.1021/ic300510x

data_4329799
_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 2976'
_publ_contact_author_name        'James A. Ibers'
_publ_contact_author_phone       '1 847 491 5449'
_publ_section_title
;
 Single-Crystal Structures, Optical Absorptions, and Electronic
 Distributions of Thorium Oxychalcogenides ThOQ (Q = S, Se, Te)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8112
_journal_page_last               8118
_journal_paper_doi               10.1021/ic300510x
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'O S Th'
_chemical_formula_sum            'O S Th'
_chemical_formula_weight         280.10
_chemical_name_common            'thorium oxysulfide'
_chemical_name_systematic
; 
 thorium(IV) oxide sulfide
;
_space_group_IT_number           129
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2a'
_symmetry_space_group_name_H-M   'P 4/n m m :2'
_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                   3.9580(2)
_cell_length_b                   3.9580(2)
_cell_length_c                   6.7468(3)
_cell_measurement_reflns_used    1047
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.02
_cell_measurement_theta_min      3.02
_cell_volume                     105.694(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008a)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008a)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0237
_diffrn_reflns_av_sigmaI/netI    0.0109
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            1241
_diffrn_reflns_theta_full        28.42
_diffrn_reflns_theta_max         28.42
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    71.082
_exptl_absorpt_correction_T_max  0.2611
_exptl_absorpt_correction_T_min  0.0339
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    8.801
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             228
_exptl_crystal_size_max          0.087
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.033
_refine_diff_density_max         1.066
_refine_diff_density_min         -2.138
_refine_diff_density_rms         0.332
_refine_ls_extinction_coef       0.046(3)
_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   1.781
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         101
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.781
_refine_ls_R_factor_all          0.0134
_refine_ls_R_factor_gt           0.0134
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.003
_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+(0.0120P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0298
_refine_ls_wR_factor_ref         0.0298
_reflns_number_gt                101
_reflns_number_total             101
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300510x_si_005_1.cif
_cod_data_source_block           ThOS
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4329799