Erbium nickel disilicide, ErNiSi~2~
Kończyk, J.; Demchenko, P.; Matvijishyn, R.; Pavlyuk, V.; Marciniak, B.; Acta Crystallographica Section E 62 (2006) i4–i6; doi:10.1107/S1600536805040262

data_2207923
_publ_section_title
;
 Erbium nickel disilicide, ErNiSi~2~
;
_journal_coeditor_code           WM6126
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i4
_journal_page_last               i6
_journal_paper_doi               10.1107/S1600536805040262
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Er Ni Si2'
_chemical_formula_structural     'Er Ni Si2'
_chemical_formula_sum            'Er Ni Si2'
_chemical_formula_weight         282.15
_chemical_name_common            'Erbium nickel disilicide'
_chemical_name_systematic
;
Erbium nickel disilicide
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c 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            4
_cell_length_a                   3.9423(9)
_cell_length_b                   16.502(3)
_cell_length_c                   3.9319(9)
_cell_measurement_reflns_used    1017
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.70
_cell_measurement_theta_min      4.94
_cell_volume                     255.79(9)
_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 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type
'Oxford Diffraction 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  0.0388
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -5
_diffrn_reflns_number            1025
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         32.70
_diffrn_reflns_theta_min         4.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    40.486
_exptl_absorpt_correction_T_max  0.1991
_exptl_absorpt_correction_T_min  0.0021
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2005)'
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    7.327
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.04
_refine_diff_density_max         4.286
_refine_diff_density_min         -2.846
_refine_ls_extinction_coef       0.0048(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.329
_refine_ls_matrix_type           full
_refine_ls_number_parameters     18
_refine_ls_number_reflns         281
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.329
_refine_ls_R_factor_all          0.0254
_refine_ls_R_factor_gt           0.0252
_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^)+(0.0230P)^2^+5.5174P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0573
_refine_ls_wR_factor_ref         0.0574
_reflns_number_gt                280
_reflns_number_total             281
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6126.cif
_cod_data_source_block           I
_cod_database_code               2207923
_cod_database_fobs_code          2207923