Syntheses, Structures, Optical and Magnetic Properties of Ba2MLnSe5 (M = Ga, In; Ln= Y, Nd, Sm, Gd, Dy, Er)
Wenlong Yin; Kai Feng; Wendong Wang; Youguo Shi; Wenyu Hao; Jiyong Yao; Yicheng Wu; Inorganic Chemistry 51 (2012) 6860–6867; doi:10.1021/ic300604a

data_4329522
_publ_section_title
;
 Syntheses, Structures, Optical and Magnetic Properties of Ba2MLnSe5 (M =
 Ga, In; Ln= Y, Nd, Sm, Gd, Dy, Er)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6860
_journal_page_last               6867
_journal_paper_doi               10.1021/ic300604a
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'Ba2 Dy In Se5'
_chemical_formula_weight         946.80
_space_group_IT_number           36
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2c -2'
_symmetry_space_group_name_H-M   'C m c 21'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2012-03-19 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.2529(9)
_cell_length_b                   18.726(4)
_cell_length_c                   13.258(3)
_cell_measurement_reflns_used    1489
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      30.0342
_cell_measurement_theta_min      2.6633
_cell_volume                     1055.9(4)
_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, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       3
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            1970
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    33.672
_exptl_absorpt_correction_T_max  0.170
_exptl_absorpt_correction_T_min  0.045
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.956
_exptl_crystal_description       chip
_exptl_crystal_F_000             1588
_exptl_crystal_size_max          0.1950
_exptl_crystal_size_mid          0.0800
_exptl_crystal_size_min          0.0530
_refine_diff_density_max         1.779
_refine_diff_density_min         -1.707
_refine_diff_density_rms         0.396
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(19)
_refine_ls_extinction_coef       0.00155(8)
_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   0.906
_refine_ls_matrix_type           full
_refine_ls_number_parameters     56
_refine_ls_number_reflns         1271
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.905
_refine_ls_R_factor_all          0.0280
_refine_ls_R_factor_gt           0.0251
_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^)+(0.0200P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0586
_reflns_number_gt                1200
_reflns_number_total             1271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic300604a_si_001_11.cif
_cod_data_source_block           Ba2InDySe5
_cod_original_cell_volume        1055.8(4)
_cod_database_code               4329522