Ni~5-{δ~}Sn~4~Zn (δσim 0.25) from single-crystal data
Schmetterer, Clemens; Effenberger, Herta Silvia; Marker, Martin C. J.; Flandorfer, Hans; Acta Crystallographica Section C 68 (2012) i9–i11; doi:10.1107/S0108270112000455

data_2018417
_publ_section_title
;
 Ni~5-{\d~}Sn~4~Zn (\d\sim 0.25) from single-crystal data
;
_journal_coeditor_code           KU3063
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              i9
_journal_page_last               i11
_journal_paper_doi               10.1107/S0108270112000455
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Ni3.17 Sn2.67 Zn0.67'
_chemical_formula_moiety         Ni~5-~~\d~,Sn4,Zn
_chemical_formula_sum            'Ni3.17 Sn2.67 Zn0.67'
_chemical_formula_weight         546.00
_chemical_name_systematic
;
pentanickel tetratin zinc
;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_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                90.00
_cell_formula_units_Z            6
_cell_length_a                   4.1520(8)
_cell_length_b                   12.603(3)
_cell_length_c                   11.657(2)
_cell_measurement_reflns_used    4711
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      35
_cell_measurement_theta_min      3.2
_cell_volume                     610.0(2)
_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      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0408
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4711
_diffrn_reflns_theta_full        35.01
_diffrn_reflns_theta_max         35.01
_diffrn_reflns_theta_min         3.23
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    34.104
_exptl_absorpt_correction_T_max  0.71
_exptl_absorpt_correction_T_min  0.6
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '120 sec., \D=2, 626 scans, dx=30'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    8.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular crystal chip'
_exptl_crystal_F_000             1452
_exptl_crystal_size_max          0.015
_exptl_crystal_size_mid          0.012
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.962
_refine_diff_density_min         -2.141
_refine_ls_extinction_coef       0.00075(11)
_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   1.136
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         779
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.136
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0258
_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^)+(0.0360P)^2^+3.8700P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0666
_refine_ls_wR_factor_ref         0.0705
_reflns_number_gt                693
_reflns_number_total             779
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ku3063.cif
_cod_data_source_block           I
_cod_database_code               2018417
_cod_database_fobs_code          2018417