Syntheses, Crystal Structures, and Physical Properties of the New Thorium Chalcogenides CuTh2Te6 and SrTh2Se5
Amy A. Narducci; James A. Ibers; Inorganic Chemistry 37 (1998) 3798–3801; doi:10.1021/ic971594i

data_4322906
_publ_contact_author
; James A. Ibers
  Department of Chemistry
  Northwestern University
  2145 Sheridan Rd.
  Evanston, IL 60208-3113, USA
;
_publ_contact_author_email       ibers@chem.nwu.edu
_publ_contact_author_fax         (847)491-2976
_publ_contact_author_phone       (847)491-5449
_publ_section_title
;
 Syntheses, Crystal Structures, and Physical Properties of the New Thorium
 Chalcogenides CuTh2Te6 and SrTh2Se5
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3798
_journal_page_last               3801
_journal_paper_doi               10.1021/ic971594i
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         CuTh2Te6
_chemical_formula_sum            'Cu Te6 Th2'
_chemical_formula_weight         1293.22
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 98.850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            1
_cell_length_a                   6.170(2)
_cell_length_b                   4.3320(10)
_cell_length_c                   10.424(3)
_cell_measurement_temperature    113(2)
_cell_volume                     275.30(14)
_computing_cell_refinement       'local program'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_structure_refinement  'SHELXL-96 (Sheldrick, 1996)'
_computing_structure_solution    'SHELXS-96 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measurement_device       Picker
_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  0.0463
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3194
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         3.34
_diffrn_standards_interval_count 100
_diffrn_standards_number         6
_exptl_absorpt_coefficient_mu    44.366
_exptl_absorpt_correction_T_max  0.129
_exptl_absorpt_correction_T_min  0.008
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.800
_exptl_crystal_description       plate
_exptl_crystal_F_000             521
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         3.483
_refine_diff_density_min         -4.396
_refine_diff_density_rms         0.696
_refine_ls_extinction_coef       0.0285(14)
_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_all   1.504
_refine_ls_goodness_of_fit_obs   1.507
_refine_ls_matrix_type           full
_refine_ls_number_parameters     32
_refine_ls_number_reflns         899
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.504
_refine_ls_restrained_S_obs      1.507
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_obs          0.0326
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;  
 [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_all         0.0803
_refine_ls_wR_factor_obs         0.0803
_reflns_number_observed          894
_reflns_number_total             899
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic971594i_1.cif
_cod_data_source_block           CuTh2Te6
_cod_database_code               4322906