CsYbSe~2~
Deng, Bin; Ibers, James A.; Acta Crystallographica Section E 61 (2005) i15–i17; doi:10.1107/S1600536805001157

data_2205175
_publ_section_title
;
 CsYbSe~2~
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i15
_journal_page_last               i17
_journal_paper_doi               10.1107/S1600536805001157
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Cs Yb Se2'
_chemical_formula_structural     'Cs Yb Se2'
_chemical_formula_sum            'Cs Se2 Yb'
_chemical_formula_weight         463.87
_chemical_name_systematic
;
Cesium ytterbium diselenide
;
_space_group_IT_number           194
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_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            2
_cell_length_a                   4.1539(3)
_cell_length_b                   4.1539(3)
_cell_length_c                   16.508(2)
_cell_measurement_reflns_used    2727
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      28.96
_cell_measurement_theta_min      2.47
_cell_volume                     246.68(4)
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'XP in SHELXTL'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 in SHELXTL'
_computing_structure_solution    'SHELXTL (Sheldrick, 2003)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '0.3\% \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  0.0326
_diffrn_reflns_av_sigmaI/netI    0.0132
_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       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            2727
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.96
_diffrn_reflns_theta_min         2.47
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    40.782
_exptl_absorpt_correction_T_max  0.20055
_exptl_absorpt_correction_T_min  0.05136
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(face-indexed; SHELXTL; Sheldrick, 2003)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    6.245
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             386
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.074
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.11
_refine_diff_density_min         -1.58
_refine_ls_extinction_coef       0.0231(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.703
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     9
_refine_ls_number_reflns         158
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.703
_refine_ls_R_factor_all          0.0208
_refine_ls_R_factor_gt           0.0186
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.017P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0405
_refine_ls_wR_factor_ref         0.0408
_reflns_number_gt                153
_reflns_number_total             158
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6047.cif
_cod_data_source_block           I
_cod_database_code               2205175
_cod_database_fobs_code          2205175