Redetermination of dysprosium trinickel from single-crystal X-ray data
Levytskyy, Volodymyr; Babizhetskyy, Volodymyr; Kotur, Bohdan; Smetana, Volodymyr; Acta Crystallographica Section E 68 (2012) i83–; doi:10.1107/S1600536812043747

data_2236704
_publ_section_title
;
 Redetermination of dysprosium trinickel from single-crystal X-ray data
;
_journal_coeditor_code           WM2688
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i83
_journal_paper_doi               10.1107/S1600536812043747
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Dy Ni3'
_chemical_formula_moiety         'Dy Ni3'
_chemical_formula_sum            'Dy Ni3'
_chemical_formula_weight         338.63
_chemical_name_systematic
;
Disprosium trinickel
;
_space_group_IT_number           166
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            9
_cell_length_a                   4.966(2)
_cell_length_b                   4.966(2)
_cell_length_c                   24.370(10)
_cell_measurement_reflns_used    1064
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.4
_cell_measurement_theta_min      0.83
_cell_volume                     520.5(4)
_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>SHELXL97</i> (Sheldrick, 2008) and <i>WinGX</i> (Farrugia,
1999)
;
_computing_structure_solution    '<i>SIR2011</i> (Burla <i>et al.</i>, 2012)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0359
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            1516
_diffrn_reflns_theta_full        28.43
_diffrn_reflns_theta_max         28.43
_diffrn_reflns_theta_min         2.51
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    55.524
_exptl_absorpt_correction_T_max  0.1824
_exptl_absorpt_correction_T_min  0.0708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>PLATON</i>, Spek, 2009)'
_exptl_crystal_colour            grey
_exptl_crystal_density_diffrn    9.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1350
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.773
_refine_diff_density_min         -1.330
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         197
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0207P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0423
_refine_ls_wR_factor_ref         0.0434
_reflns_number_gt                163
_reflns_number_total             197
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2688.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3 m'
_cod_database_code               2236704
_cod_database_fobs_code          2236704