Redetermination of Dy~3~Ni from single-crystal X-ray data
Levytskyy, Volodymyr; Babizhetskyy, Volodymyr; Kotur, Bohdan; Smetana, Volodymyr; Acta Crystallographica Section E 69 (2013) i80–; doi:10.1107/S1600536813028717

data_2238817
_publ_section_title
;
 Redetermination of Dy~3~Ni from single-crystal X-ray data
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i80
_journal_paper_doi               10.1107/S1600536813028717
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'Dy3 Ni'
_chemical_formula_moiety         'Dy3 Ni'
_chemical_formula_sum            'Dy3 Ni'
_chemical_formula_weight         546.21
_chemical_name_systematic
;
Tridysprosium nickel
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.863(3)
_cell_length_b                   9.553(3)
_cell_length_c                   6.302(2)
_cell_measurement_reflns_used    2575
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      3.70
_cell_volume                     413.2(3)
_computing_cell_refinement       '<i>X-AREA</i> (Stoe & Cie, 2009)'
_computing_data_collection       '<i>X-AREA</i> (Stoe & Cie, 2009)'
_computing_data_reduction        '<i>X-AREA</i> (Stoe & Cie, 2009)'
_computing_molecular_graphics    '<i>DIAMOND</i> (Brandenburg, 2006)'
_computing_publication_material  '<i>publCIF</i> (Westrip, 2010)'
_computing_structure_refinement
;
<i>SHELXL2013</i> (Sheldrick, 2008) and <i>WinGX</i> (Farrugia,
2012)
;
_computing_structure_solution    '<i>SIR2011</i> (Burla <i>et al.</i>, 2012)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.956
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       omega
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            973
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.642
_diffrn_reflns_theta_min         3.874
_exptl_absorpt_coefficient_mu    57.864
_exptl_absorpt_correction_T_max  0.0255
_exptl_absorpt_correction_T_min  0.0073
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(<i>X-RED</i>; Stoe & Cie, 2009)'
_exptl_crystal_colour            'metallic gray'
_exptl_crystal_density_diffrn    8.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.824
_refine_diff_density_min         -2.654
_refine_ls_extinction_coef       0.00030(10)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     '<i>SHELXL2013</i> (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_matrix_type           full
_refine_ls_number_parameters     23
_refine_ls_number_reflns         582
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.120
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0141P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0520
_reflns_number_gt                447
_reflns_number_total             582
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2777.cif
_cod_data_source_block           I
_cod_database_code               2238817
_shelx_hkl_checksum              1371
_shelx_res_checksum              13091
_shelxl_version_number           .2013