The synthesis, single-crystal structure, optical absorption, and resistivity of Th2GeSe5
Koscielski, Lukasz A.; Malliakas, Christos D.; Sarjeant, Amy A.; Ibers, James A.; Journal of Solid State Chemistry 205 (2013) 35–38; doi:10.1016/j.jssc.2013.06.031

data_1562566
_publ_section_title
;
 The synthesis, single-crystal structure, optical absorption, and
 resistivity of Th2GeSe5
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              35
_journal_page_last               38
_journal_paper_doi               10.1016/j.jssc.2013.06.031
_journal_volume                  205
_journal_year                    2013
_chemical_formula_moiety         'Ge Se5 Th2'
_chemical_formula_sum            'Ge Se5 Th2'
_chemical_formula_weight         931.47
_chemical_name_common            'thorium germanium selenide'
_chemical_name_systematic
; 
dithorium(IV) germanium(II) pentaselenide
;
_space_group_IT_number           130
_space_group_name_Hall           '-P 4a 2ac'
_space_group_name_H-M_alt        'P 4/n c c :2'
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.4968(4)
_cell_length_b                   7.4968(4)
_cell_length_c                   13.6302(9)
_cell_measurement_reflns_used    6105
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      34.32
_cell_measurement_theta_min      2.99
_cell_volume                     766.04(8)
_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 0.973
_diffrn_measured_fraction_theta_max 0.973
_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  0.0554
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21615
_diffrn_reflns_theta_full        35.00
_diffrn_reflns_theta_max         35.00
_diffrn_reflns_theta_min         2.99
_exptl_absorpt_coefficient_mu    66.278
_exptl_absorpt_correction_T_max  0.1793
_exptl_absorpt_correction_T_min  0.0339
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed, SADABS (Sheldrick, 2008b)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.077
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.023
_refine_diff_density_min         -1.757
_refine_diff_density_rms         0.352
_refine_ls_extinction_coef       0.00103(12)
_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   1.611
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         827
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.611
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0261
_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+(0.0221P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0635
_refine_ls_wR_factor_ref         0.0648
_reflns_number_gt                705
_reflns_number_total             827
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-205-35.cif
_cod_data_source_block           Th2GeSe5
_cod_original_sg_symbol_H-M      'P 4/n c c'
_cod_database_code               1562566