Sodium pentapotassium pentanickel tetra(diphosphate), NaK~5~Ni~5~(P~2~O~7~)~4~
Moutataouia, Meryem; Lamire, Mohammed; Saadi, Mohamed; El Ammari, Lahcen; Acta Crystallographica Section E 68 (2012) i43–; doi:10.1107/S160053681202017X

data_2234911
_publ_section_title
;
 Sodium pentapotassium pentanickel tetra(diphosphate),
 NaK~5~Ni~5~(P~2~O~7~)~4~
;
_journal_coeditor_code           BR2200
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i43
_journal_paper_doi               10.1107/S160053681202017X
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          'Na K5 Ni5 (P2 O7)4'
_chemical_formula_structural     'Na K5 Ni5 (P2 O7)4'
_chemical_formula_sum            'K5 Na Ni5 O28 P8'
_chemical_formula_weight         1207.80
_chemical_name_systematic
;
Sodium pentapotassium pentanickel tetra(diphosphate)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                109.31(2)
_cell_angle_beta                 90.019(12)
_cell_angle_gamma                104.066(13)
_cell_formula_units_Z            1
_cell_length_a                   7.188(4)
_cell_length_b                   9.282(5)
_cell_length_c                   10.026(5)
_cell_measurement_reflns_used    3608
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      30.15
_cell_measurement_theta_min      2.63
_cell_volume                     610.0(6)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics
'ORTEP-3 for Windows (Farrugia, 1997) and DIAMOND (Brandenburg, 2006)'
_computing_publication_material
'PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD detector'
_diffrn_measurement_method       '\w and \f scans'
_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  0.0331
_diffrn_reflns_av_sigmaI/netI    0.0287
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13411
_diffrn_reflns_theta_full        30.15
_diffrn_reflns_theta_max         30.15
_diffrn_reflns_theta_min         2.63
_exptl_absorpt_coefficient_mu    5.313
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_T_min  0.511
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1999)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.288
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             590
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.906
_refine_diff_density_min         -0.906
_refine_ls_extinction_coef       0.0078(9)
_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   1.029
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         3608
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0267
_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^)+(0.0340P)^2^+1.1270P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0683
_refine_ls_wR_factor_ref         0.0713
_reflns_number_gt                3195
_reflns_number_total             3608
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br2200.cif
_cod_data_source_block           I
_cod_original_cell_volume        610.0(5)
_cod_original_sg_symbol_Hall     '-p 1'
_cod_database_code               2234911
_cod_database_fobs_code          2234911