Redetermination of Ni~5~P~4~
Zelinska, Mariya; Oryshchyn, Stepan; Zhak, Olga; Pivan, Jean-Yves; Potel, Michel; Noël, Henri; Acta Crystallographica Section E 63 (2007) i158–i159; doi:10.1107/S1600536807028164

data_2214342
_publ_section_title
;
 Redetermination of Ni~5~P~4~
;
_journal_coeditor_code           MG2021
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i158
_journal_page_last               i159
_journal_paper_doi               10.1107/S1600536807028164
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'Ni5 P4'
_chemical_formula_moiety         'Ni5 P4'
_chemical_formula_sum            'Ni5 P4'
_chemical_formula_weight         417.33
_chemical_name_common            'nickel phosphide (5/4)'
_chemical_name_systematic        'pentanickel tetraphosphide'
_space_group_IT_number           186
_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_Hall  'P 6c -2c'
_symmetry_space_group_name_H-M   'P 63 m c'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            4
_cell_length_a                   6.79210(10)
_cell_length_b                   6.79210(10)
_cell_length_c                   10.9922(2)
_cell_measurement_reflns_used    13186
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      42.106
_cell_measurement_theta_min      2.037
_cell_volume                     439.161(12)
_computing_cell_refinement       'DIRAX/LS (Duisenberg <i>et al.</i>,  2003)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'EvalCCD (Duisenberg <i>et al.</i>,  2003)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.0321
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19002
_diffrn_reflns_theta_full        40.02
_diffrn_reflns_theta_max         40.02
_diffrn_reflns_theta_min         3.46
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    22.306
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    6.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.064
_refine_ls_abs_structure_details 'Flack (1983), with how many Friedel pairs?'
_refine_ls_abs_structure_Flack   0.557(16)
_refine_ls_extinction_coef       0.00038(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_matrix_type           full
_refine_ls_number_parameters     42
_refine_ls_number_reflns         1079
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0271
_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^)+(0.0109P)^2^+0.4236P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0320
_refine_ls_wR_factor_ref         0.0341
_reflns_number_gt                896
_reflns_number_total             1079
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            mg2021.cif
_cod_data_source_block           I
_cod_original_cell_volume        439.160(12)
_cod_database_code               2214342
_cod_database_fobs_code          2214342