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_4329800
_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 Se Th'
_chemical_formula_sum            'O Se Th'
_chemical_formula_weight         327.00
_chemical_name_common            'thorium oxyselenide'
_chemical_name_systematic
; 
 thorium(IV) oxide selenide
;
_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                   4.0176(4)
_cell_length_b                   4.0176(4)
_cell_length_c                   7.0198(6)
_cell_measurement_reflns_used    1067
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.42
_cell_measurement_theta_min      2.90
_cell_volume                     113.307(19)
_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 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0336
_diffrn_reflns_av_sigmaI/netI    0.0166
_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       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1267
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.90
_exptl_absorpt_coefficient_mu    81.447
_exptl_absorpt_correction_T_max  0.2747
_exptl_absorpt_correction_T_min  0.0220
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    9.584
_exptl_crystal_description       'square plate'
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.109
_exptl_crystal_size_min          0.019
_refine_diff_density_max         2.904
_refine_diff_density_min         -2.255
_refine_diff_density_rms         0.546
_refine_ls_extinction_coef       0.013(2)
_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   1.419
_refine_ls_matrix_type           full
_refine_ls_number_parameters     10
_refine_ls_number_reflns         109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.419
_refine_ls_R_factor_all          0.0182
_refine_ls_R_factor_gt           0.0177
_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+(0.0249P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0443
_refine_ls_wR_factor_ref         0.0445
_reflns_number_gt                107
_reflns_number_total             109
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300510x_si_005_2.cif
_cod_data_source_block           ThOSe
_cod_original_sg_symbol_H-M      'P 4/n m m'
_cod_database_code               4329800