New Layered Rubidium Rare-Earth Selenides: Syntheses, Structures, Physical Properties, and Electronic Structures for RbLnSe2
Bin Deng; Donald E. Ellis; James A. Ibers; Inorganic Chemistry 41 (2002) 5716–5720; doi:10.1021/ic020324j

data_4318775
_publ_section_title
;
 New Layered Rubidium Rare-Earth Selenides: Syntheses, Structures,
 Physical Properties, and Electronic Structures for RbLnSe2
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5716
_journal_page_last               5720
_journal_paper_doi               10.1021/ic020324j
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'Rb Se2 Tb'
_chemical_formula_weight         402.31
_chemical_name_common            'rubidium terbium selenide'
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   4.2197(4)
_cell_length_b                   4.2197(4)
_cell_length_c                   23.631(3)
_cell_measurement_reflns_used    1116
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.59
_cell_volume                     364.40(7)
_computing_cell_refinement       'SMART version 5.054 (Bruker, 2000)'
_computing_data_collection       'SMART version 5.054 (Bruker, 2000)'
_computing_data_reduction        'SAINT-Plus verison 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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            1116
_diffrn_reflns_theta_full        28.44
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         2.59
_diffrn_standards_decay_%        <2
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    39.287
_exptl_absorpt_correction_T_max  0.25904
_exptl_absorpt_correction_T_min  0.07555
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'face indexed'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    5.500
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.086
_exptl_crystal_size_mid          0.084
_exptl_crystal_size_min          0.036
_refine_diff_density_max         4.919
_refine_diff_density_min         -1.088
_refine_diff_density_rms         0.394
_refine_ls_extinction_coef       0.0136(13)
_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   1.560
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         145
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.560
_refine_ls_R_factor_all          0.0241
_refine_ls_R_factor_gt           0.0240
_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
  [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_gt          0.0703
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                144
_reflns_number_total             145
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020324j_07.cif
_cod_data_source_block           rbtbse2
_cod_original_cell_volume        364.39(7)
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               4318775