Diterbium heptanickel: a crystal structure redetermination
Levytskyy, Volodymyr; Babizhetskyy, Volodymyr; Kotur, Bohdan; Smetana, Volodymyr; Acta Crystallographica Section E Structure Reports Online 70 (2014) i42–; doi:10.1107/S1600536814015384

data_2239772
_publ_section_title
;
 Diterbium heptanickel: a crystal structure redetermination
;
_journal_coeditor_code           FJ2679
_journal_issue                   8
_journal_name_full
'Acta Crystallographica Section E Structure Reports Online'
_journal_page_first              i42
_journal_paper_doi               10.1107/S1600536814015384
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Tb1.96 Ni7'
_chemical_formula_moiety         'Ni7 Tb1.96'
_chemical_formula_sum            'Ni7 Tb1.96'
_chemical_formula_weight         722.72
_chemical_name_systematic
;
Diterbium heptanickel
;
_space_group_crystal_system      hexagonal
_space_group_IT_number           194
_space_group_name_Hall           '-P 6c 2c'
_space_group_name_H-M_alt        'P 63/m m c'
_symmetry_space_group_name_Hall  '-P 6c 2c'
_symmetry_space_group_name_H-M   'P 63/m m c'
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   4.9440(10)
_cell_length_b                   4.9440(10)
_cell_length_c                   24.129(6)
_cell_measurement_reflns_used    7652
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.749
_cell_measurement_theta_min      1.688
_cell_volume                     510.77(19)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2007)'
_computing_data_collection       '<i>SMART</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2007)'
_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 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       omega
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            7652
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.749
_diffrn_reflns_theta_min         1.688
_exptl_absorpt_coefficient_mu    51.783
_exptl_absorpt_correction_T_max  0.74
_exptl_absorpt_correction_T_min  0.50
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2007)'
_exptl_crystal_colour            'metallic gray'
_exptl_crystal_density_diffrn    9.398
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description
;
irregular, fragment
;
_exptl_crystal_F_000             1294
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.506
_refine_diff_density_min         -1.761
_refine_ls_extinction_coef       0.00061(6)
_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   1.069
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     27
_refine_ls_number_reflns         422
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0245
_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^)+(0.0109P)^2^+2.7514P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0353
_refine_ls_wR_factor_ref         0.0407
_reflns_number_gt                313
_reflns_number_total             422
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2679sup1.cf
_cod_data_source_block           I
_cod_original_cell_volume        510.8(2)
_cod_database_code               2239772
_cod_database_fobs_code          2239772
_shelx_hkl_checksum              77873
_shelx_res_checksum              23898
_shelxl_version_number           .2013