Syntheses, Structures, Physical Properties, and Electronic Structures of Ba2MLnTe5 (M = Ga and Ln = Sm, Gd, Dy, Er, Y; M = In and Ln = Ce, Nd, Sm, Gd, Dy, Er, Y)
Wenlong Yin; Wendong Wang; Lei Bai; Kai Feng; Youguo Shi; Wenyu Hao; Jiyong Yao; Yicheng Wu; Inorganic Chemistry 51 (2012) 11736–11744; doi:10.1021/ic301655e

data_4330896
_publ_contact_author_address
;
Center for Crystal Research and Development, 
Technical Institute of Physics and Chemistry, Chinese Academy of Sciences, 
Beijing 100190, P.R. China
;
_publ_contact_author_email       jyao@mail.ipc.ac.cn
_publ_contact_author_name        'Jiyong Yao'
_publ_section_title
;
 Syntheses, Structures, Physical Properties, and Electronic Structures of
 Ba2MLnTe5 (M = Ga and Ln = Sm, Gd, Dy, Er, Y; M = In and Ln = Ce, Nd, Sm,
 Gd, Dy, Er, Y)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11736
_journal_page_last               11744
_journal_paper_doi               10.1021/ic301655e
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ba2 Ga Gd Te5'
_chemical_formula_weight         1139.65
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-09-01 # Formatted by publCIF
;
_cell_angle_alpha                103.347(6)
_cell_angle_beta                 102.887(8)
_cell_angle_gamma                107.406(5)
_cell_formula_units_Z            2
_cell_length_a                   7.7759(7)
_cell_length_b                   9.2361(6)
_cell_length_c                   10.0635(8)
_cell_measurement_reflns_used    2542
_cell_measurement_temperature    293(2)
_cell_measurement_theta_min      3.0107
_cell_volume                     636.96(10)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  Diamond
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku AFC10 diffractometer'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_sigmaI/netI    0.0605
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4521
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    24.491
_exptl_absorpt_correction_T_max  0.231
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    5.942
_exptl_crystal_description       chip
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.1420
_exptl_crystal_size_mid          0.1060
_exptl_crystal_size_min          0.0620
_refine_diff_density_max         2.311
_refine_diff_density_min         -1.493
_refine_diff_density_rms         0.424
_refine_ls_extinction_coef       0.00336(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_ref   1.003
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         2164
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.003
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0379
_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^)+(0.0300P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0810
_refine_ls_wR_factor_ref         0.0875
_reflns_number_gt                1804
_reflns_number_total             2164
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic301655e_si_002_03.cif
_cod_data_source_block           Ba2GaGdTe5
_cod_original_cell_volume        636.96(9)
_cod_database_code               4330896