Syntheses, Structure, Some Band Gaps, and Electronic Structures of CsLnZnTe3 (Ln = La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Y)
Jiyong Yao; Bin Deng; Leif J. Sherry; Adam D. McFarland; Donald E. Ellis; Richard P. Van Duyne; James A. Ibers; Inorganic Chemistry 43 (2004) 7735–7740; doi:10.1021/ic040071p

data_4312031
_publ_section_title
;
 Syntheses, Structure, Some Band Gaps, and Electronic Structures of
 CsLnZnTe3 (Ln = La, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Y)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7735
_journal_page_last               7740
_journal_paper_doi               10.1021/ic040071p
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'Cs Sm Te3 Zn'
_chemical_formula_weight         731.43
_chemical_name_systematic
;

  ?

;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   none
_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            4
_cell_length_a                   4.4368(5)
_cell_length_b                   16.6840(17)
_cell_length_c                   11.7724(12)
_cell_measurement_temperature    153(2)
_cell_volume                     871.44(16)
_computing_cell_refinement       'SMART version 5.054 (Bruker 2000)'
_computing_data_collection       'SMART version 5.054 (Bruker 2000)'
_computing_data_reduction        'SAINT-Plus version 6.22 (Bruker 2000)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker 1000-CCD'
_diffrn_measurement_method       \w
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5145
_diffrn_reflns_theta_full        28.65
_diffrn_reflns_theta_max         28.65
_diffrn_reflns_theta_min         2.44
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.281
_exptl_absorpt_correction_T_max  0.75384
_exptl_absorpt_correction_T_min  0.13230
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   face-indexed
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    5.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1212
_exptl_crystal_size_max          0.314
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.012
_refine_diff_density_max         4.763
_refine_diff_density_min         -2.205
_refine_diff_density_rms         0.470
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.376
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.376
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0282
_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 w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0678
_refine_ls_wR_factor_ref         0.0696
_reflns_number_gt                591
_reflns_number_total             638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic040071p_04.cif
_cod_data_source_block           CsSmZnTe3
_cod_database_code               4312031