Erbium nickel trisilicide, ErNiSi~3~
Kończyk, J.; Demchenko, P.; Demchenko, G.; Bodak, O.; Marciniak, B.; Acta Crystallographica Section E 61 (2005) i259–i261; doi:10.1107/S160053680503566X

data_2207684
_publ_section_title
;
 Erbium nickel trisilicide, ErNiSi~3~
;
_journal_coeditor_code           WM6110
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i259
_journal_page_last               i261
_journal_paper_doi               10.1107/S160053680503566X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Er Ni Si3'
_chemical_formula_moiety         'Er Ni Si3'
_chemical_formula_sum            'Er Ni Si3'
_chemical_formula_weight         310.24
_chemical_name_common            'Erbium Nickel Trisilicide'
_chemical_name_systematic
;
Erbium Nickel Trisilicon
;
_space_group_IT_number           65
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2 2'
_symmetry_space_group_name_H-M   'C 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            4
_cell_length_a                   3.9152(5)
_cell_length_b                   20.948(3)
_cell_length_c                   3.9313(6)
_cell_measurement_reflns_used    1395
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.72
_cell_measurement_theta_min      5.19
_cell_volume                     322.43(8)
_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 0.980
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur3 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  0.0279
_diffrn_reflns_av_sigmaI/netI    0.0178
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            1407
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         32.72
_diffrn_reflns_theta_min         5.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    32.504
_exptl_absorpt_correction_T_max  0.2743
_exptl_absorpt_correction_T_min  0.1867
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   'CrysAlis RED (Oxford Diffraction, 2005)'
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    6.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.040
_refine_diff_density_max         1.373
_refine_diff_density_min         -1.366
_refine_ls_extinction_coef       0.0108(5)
_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   1.020
_refine_ls_matrix_type           full
_refine_ls_number_parameters     22
_refine_ls_number_reflns         360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0166
_refine_ls_R_factor_gt           0.0163
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0156P)^2^+8.1601P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0396
_refine_ls_wR_factor_ref         0.0398
_reflns_number_gt                358
_reflns_number_total             360
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6110.cif
_cod_data_source_block           I
_cod_original_cell_volume        322.42(8)
_cod_database_code               2207684
_cod_database_fobs_code          2207684