Ni~2~Sn~2~Zn from single-crystal X-ray diffraction
Schmetterer, Clemens; Rajamohan, Divakar; Effenberger, Herta Silvia; Flandorfer, Hans; Acta Crystallographica Section C 68 (2012) i65–i67; doi:10.1107/S0108270112035627

data_2018638
_publ_section_title
;
 Ni~2~Sn~2~Zn from single-crystal X-ray diffraction
;
_journal_coeditor_code           KU3074
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i65
_journal_page_last               i67
_journal_paper_doi               10.1107/S0108270112035627
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Ni2 Sn2 Zn'
_chemical_formula_moiety         'Ni2 Sn2 Zn'
_chemical_formula_sum            'Ni1.88 Sn2.15 Zn1.1'
_chemical_formula_weight         437.62
_chemical_name_systematic
;
Dinickel ditin zinc
;
_space_group_IT_number           221
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4 2 3'
_symmetry_space_group_name_H-M   'P m -3 m'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   8.8450(10)
_cell_length_b                   8.8450(10)
_cell_length_c                   8.8450(10)
_cell_measurement_reflns_used    1030
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      34.92
_cell_measurement_theta_min      2.3
_cell_volume                     691.98(14)
_computing_cell_refinement       'COLLECT (Nonius, 2003)'
_computing_data_collection       'COLLECT (Nonius, 2003)'
_computing_data_reduction        'COLLECT (Nonius, 2003)'
_computing_molecular_graphics    'Atoms (Dowty, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius Kappa CCD area-detector'
_diffrn_measurement_method       '\f scan at 10 \w angles'
_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  0.0107
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            1030
_diffrn_reflns_theta_full        34.92
_diffrn_reflns_theta_max         34.92
_diffrn_reflns_theta_min         2.30
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    32.6
_exptl_absorpt_correction_T_max  0.14
_exptl_absorpt_correction_T_min  0.06
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '120 s, \D = 2\%, dx = 30 mm'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.40
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular crystal chip'
_exptl_crystal_F_000             1546
_exptl_crystal_size_max          0.085
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_refine_diff_density_max         1.174
_refine_diff_density_min         -1.380
_refine_ls_extinction_coef       0.0173(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.403
_refine_ls_matrix_type           full
_refine_ls_number_parameters     36
_refine_ls_number_reflns         360
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.401
_refine_ls_R_factor_all          0.0175
_refine_ls_R_factor_gt           0.0166
_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^)+(0.0170P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0407
_refine_ls_wR_factor_ref         0.0410
_reflns_number_gt                347
_reflns_number_total             360
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ku3074.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      Pm-3m
_cod_original_formula_sum        'Ni1.88 Sn2.15 Zn1.10'
_cod_database_code               2018638
_cod_database_fobs_code          2018638