Erbium dinickel disilicide, ErNi~2~Si~2~
Kończyk, Joanna; Marciniak, Bernard; Demchenko, Pavlo; Bodak, Oksana; Pavlyuk, Volodymyr; Acta Crystallographica Section E 62 (2006) i236–i237; doi:10.1107/S1600536806044825

data_2211527
_publ_section_title
;
 Erbium dinickel disilicide, ErNi~2~Si~2~
;
_journal_coeditor_code           MG2006
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i236
_journal_page_last               i237
_journal_paper_doi               10.1107/S1600536806044825
_journal_volume                  62
_journal_year                    2006
_chemical_formula_moiety         'Er Ni2 Si2'
_chemical_formula_sum            'Er Ni2 Si2'
_chemical_formula_weight         340.86
_chemical_name_common            'Erbium dinickel disilicide'
_chemical_name_systematic        'Erbium dinickel disilicon'
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   3.9431(9)
_cell_length_b                   3.9431(9)
_cell_length_c                   9.543(2)
_cell_measurement_reflns_used    584
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      30.08
_cell_measurement_theta_min      4.20
_cell_volume                     148.37(6)
_computing_cell_refinement       'CrysAlis CCD'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2005)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Oxford Xcalibur3 CCD area-detector'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0126
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       3
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            603
_diffrn_reflns_theta_full        30.08
_diffrn_reflns_theta_max         30.08
_diffrn_reflns_theta_min         4.27
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    41.058
_exptl_absorpt_correction_T_max  0.432
_exptl_absorpt_correction_T_min  0.094
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    7.629
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             304
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.631
_refine_diff_density_min         -1.346
_refine_ls_extinction_coef       0.0042(10)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.255
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         87
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.255
_refine_ls_R_factor_all          0.0138
_refine_ls_R_factor_gt           0.0138
_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^)+(0.0158P)^2^+2.224P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0365
_refine_ls_wR_factor_ref         0.0365
_reflns_number_gt                87
_reflns_number_total             87
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2006.cif
_cod_data_source_block           I
_cod_database_code               2211527
_cod_database_fobs_code          2211527