Er~5~Ni~3~Al~3~Ge~4~: a quaternary variant of the NbCoB type
Demchenko, Pavlo; Kończyk, Joanna; Demchenko, Grigorii; Gladyshevskii, Roman; Pavlyuk, Volodymyr; Acta Crystallographica Section C 62 (2006) i29–i31; doi:10.1107/S0108270106009255

data_2015288
_publ_section_title
;
 Er~5~Ni~3~Al~3~Ge~4~: a quaternary variant of the NbCoB type
;
_journal_coeditor_code           BC1097
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i29
_journal_page_last               i31
_journal_paper_doi               10.1107/S0108270106009255
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'Er5 Ni3 Al3 Ge4'
_chemical_formula_moiety         'Al3 Er5 Ge4 Ni3'
_chemical_formula_sum            'Al3 Er5 Ge4 Ni3'
_chemical_formula_weight         1383.73
_chemical_name_common
'Pentaerbium trinickel trialuminum tetragermanide'
_chemical_name_systematic
;
pentaerbium trinickel trialuminium tetragermanium
;
_space_group_IT_number           59
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2a'
_symmetry_space_group_name_H-M   'P m m n :2'
_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                   4.1561(6)
_cell_length_b                   19.0690(10)
_cell_length_c                   6.8369(5)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      33
_cell_measurement_theta_min      15
_cell_volume                     541.84(9)
_computing_cell_refinement       'KM4B8 Software'
_computing_data_collection
'KM4B8 Software (Galdecki <i>et al.</i>,  1996)'
_computing_data_reduction        'KM4B8 Software'
_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  'Kuma KM-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            3581
_diffrn_reflns_theta_full        68.01
_diffrn_reflns_theta_max         68.01
_diffrn_reflns_theta_min         4.64
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    87.553
_exptl_absorpt_correction_T_max  0.3817
_exptl_absorpt_correction_T_min  0.1688
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   '(Dwiggins, 1975)'
_exptl_crystal_colour            'metallic dark grey'
_exptl_crystal_density_diffrn    8.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'elongated prism'
_exptl_crystal_F_000             1182
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.011
_refine_diff_density_max         3.990
_refine_diff_density_min         -2.751
_refine_ls_extinction_coef       0.00070(11)
_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   1.164
_refine_ls_matrix_type           full
_refine_ls_number_parameters     50
_refine_ls_number_reflns         580
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+0.734P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1106
_reflns_number_gt                501
_reflns_number_total             580
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bc1097.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P m m n'
_cod_database_code               2015288
_cod_database_fobs_code          2015288