The Ce~2~Li~0.39~Ni~1.61~Si~2~ structure as a new derivative of the AlB~2~ family
Stetskiv, Andrij; Rozdzynska-Kielbik, Beata; Pavlyuk, Volodymyr; Acta Crystallographica Section C 70 (2014) 622–626; doi:10.1107/S2053229614011589

data_2019569
_publ_section_title
;
 The Ce~2~Li~0.39~Ni~1.61~Si~2~ structure as a new derivative of the
 AlB~2~ family
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              622
_journal_page_last               626
_journal_paper_doi               10.1107/S2053229614011589
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Ce2 Li0.39 Ni1.61 Si2'
_chemical_formula_moiety         'Ce2 Li0.39 Ni1.61 Si2'
_chemical_formula_sum            'Ce2 Li0.39 Ni1.61 Si2'
_chemical_formula_weight         433.38
_chemical_name_systematic
;
Dicerium di(lithium/nickel) disilicide
;
_space_group_IT_number           187
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 2'
_symmetry_space_group_name_H-M   'P -6 m 2'
_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            1
_cell_length_a                   4.0596(3)
_cell_length_b                   4.0596(3)
_cell_length_c                   8.4011(17)
_cell_measurement_reflns_used    136
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.42
_cell_volume                     119.90(3)
_computing_cell_refinement       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008)/publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 CCD'
_diffrn_measurement_method       '\w scans'
_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  0.1186
_diffrn_reflns_av_sigmaI/netI    0.0540
_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       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1089
_diffrn_reflns_theta_full        27.29
_diffrn_reflns_theta_max         27.29
_diffrn_reflns_theta_min         2.42
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    25.155
_exptl_absorpt_correction_T_max  0.787
_exptl_absorpt_correction_T_min  0.228
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    6.002
_exptl_crystal_density_meas      5.97
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             190.1
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.078
_refine_diff_density_min         -1.427
_refine_ls_abs_structure_details 'Flack (1983), 56 Friedel pairs'
_refine_ls_abs_structure_Flack   0.4(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.302
_refine_ls_matrix_type           full
_refine_ls_number_parameters     13
_refine_ls_number_reflns         141
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.302
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.055
_refine_ls_shift/su_mean         0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0328P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0989
_reflns_number_gt                133
_reflns_number_total             141
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ov3049sup1.cf
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2019569.cif.'
_cod_database_code               2019569
_cod_database_fobs_code          2019569