Syntheses, Structures, Physical Properties, and Theoretical Study of LaCu0.40Te2, NdCu0.37Te2, SmCu0.34Te2, GdCu0.33Te2, and DyCu0.32Te2
Fu Qiang Huang; Paul Brazis; Carl R. Kannewurf; James A. Ibers; Journal of the American Chemical Society 122 (2000) 80–86; doi:10.1021/ja9919635

data_4115864
_publ_section_title
;
 Syntheses, Structures, Physical Properties, and Theoretical Study of
 LaCu0.40Te2, NdCu0.37Te2, SmCu0.34Te2, GdCu0.33Te2, and DyCu0.32Te2
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              80
_journal_page_last               86
_journal_paper_doi               10.1021/ja9919635
_journal_volume                  122
_journal_year                    2000
_chemical_formula_sum            'Cu0.37 Nd Te2'
_chemical_formula_weight         423.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           57
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2c 2b'
_symmetry_space_group_name_H-M   'P b c m'
_atom_sites_solution_hydrogens   geom
_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                   7.6349(7)
_cell_length_b                   8.3980(8)
_cell_length_c                   6.1838(6)
_cell_measurement_temperature    153(2)
_cell_volume                     396.49(7)
_computing_cell_refinement       'SAINT-Plus version 5.101 (Bruker, 1997)'
_computing_data_collection       'SMART version 5.101 (Bruker, 1997)'
_computing_data_reduction        'SAINT-Plus version 5.101 (Bruker, 1997)'
_computing_molecular_graphics    'SHELXTL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXTL-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 0.937
_diffrn_measured_fraction_theta_max 0.937
_diffrn_measurement_device_type  'Bruker Smart 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  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0142
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3333
_diffrn_reflns_theta_full        28.58
_diffrn_reflns_theta_max         28.58
_diffrn_reflns_theta_min         2.67
_diffrn_standards_decay_%        <2
_exptl_absorpt_coefficient_mu    29.199
_exptl_absorpt_correction_T_max  0.437
_exptl_absorpt_correction_T_min  0.122
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed (Sheldrick, 1997)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    7.087
_exptl_crystal_description       needle
_exptl_crystal_F_000             699
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.042
_exptl_crystal_size_min          0.030
_refine_diff_density_max         1.837
_refine_diff_density_min         -1.898
_refine_diff_density_rms         0.310
_refine_ls_extinction_coef       0.0012(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   1.215
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     29
_refine_ls_number_reflns         522
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.215
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0199
_refine_ls_shift/su_max          0.001
_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+(0.0300P)^2^+0.0000sin\q/\l] 
 where P = 1.00000Fo^2^ + 0.00000Fc^2^ 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0488
_reflns_number_gt                503
_reflns_number_total             522
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja9919635_4.cif
_cod_data_source_block           nd
_cod_database_code               4115864