Trierbium nickel trialuminium digermanide, Er~3~NiAl~3~Ge~2~
Demchenko, G.; Kończyk, J.; Demchenko, P.; Bodak, O.; Marciniak, B.; Acta Crystallographica Section E 61 (2005) i273–i274; doi:10.1107/S1600536805036779

data_2207685
_publ_section_title
;
 Trierbium nickel trialuminium digermanide, Er~3~NiAl~3~Ge~2~
;
_journal_coeditor_code           WM6111
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i273
_journal_page_last               i274
_journal_paper_doi               10.1107/S1600536805036779
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'Er3 Ni Al3 Ge2'
_chemical_formula_structural     'Er3 Ni Al3 Ge2'
_chemical_formula_sum            'Al3 Er3 Ge2 Ni'
_chemical_formula_weight         786.61
_chemical_name_common            'Trierbium Nickel Trialuminium Digermanide'
_chemical_name_systematic
;
Trialuminium trierbium digermanium nickel
;
_space_group_IT_number           189
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P -6 -2'
_symmetry_space_group_name_H-M   'P -6 2 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   6.8360(10)
_cell_length_b                   6.8360(10)
_cell_length_c                   4.1480(9)
_cell_measurement_reflns_used    1298
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.32
_cell_measurement_theta_min      4.91
_cell_volume                     167.87(5)
_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 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0621
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       3
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            1371
_diffrn_reflns_theta_full        32.32
_diffrn_reflns_theta_max         32.32
_diffrn_reflns_theta_min         4.91
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    48.917
_exptl_absorpt_correction_T_max  0.237
_exptl_absorpt_correction_T_min  0.105
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2005)'
_exptl_crystal_colour            'metallic light grey'
_exptl_crystal_density_diffrn    7.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             335
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         2.979
_refine_diff_density_min         -1.848
_refine_ls_abs_structure_details 'Flack (1983), 93 Friedel pairs'
_refine_ls_abs_structure_Flack   0.09(8)
_refine_ls_extinction_coef       0.012(2)
_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   1.208
_refine_ls_matrix_type           full
_refine_ls_number_parameters     14
_refine_ls_number_reflns         244
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.208
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0282
_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^)+(0.0361P)^2^+2.9965P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0731
_refine_ls_wR_factor_ref         0.0731
_reflns_number_gt                244
_reflns_number_total             244
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm6111.cif
_cod_data_source_block           I
_cod_database_code               2207685
_cod_database_fobs_code          2207685