Na~4~Ni~5~[(As~1{-~<i>x</i>}P~<i>x~</i>)O~4~]~2~[(As~2<i>y~</i>P~2{-~2<i>y</i>})O~7~]~2~ (<i>x</i> = 0.27 and <i>y</i> = 0.295)
Ben Smail, Ridha; Jouini, Tahar; Acta Crystallographica Section E 60 (2004) i1–i2; doi:10.1107/S1600536803027375

data_2203038
_publ_section_title
;Na~4~Ni~5~[(As~1{-~<i>x</i>}P~<i>x~</i>)O~4~]~2~[(As~2<i>y~</i>P~2{-~2<i>y</i>})O~7~]~2~
 (<i>x</i> = 0.27 and <i>y</i> = 0.295)
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i1
_journal_page_last               i2
_journal_paper_doi               10.1107/S1600536803027375
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac
'Na4 Ni5 [(As0.73, P0.27) O4]2 [(As0.59 , P1.41) O7]2'
_chemical_formula_moiety         'As2.64 Na4 Ni5 O22 P3.36'
_chemical_formula_structural
'Na4 Ni5 [(As0.73, P0.27) O4]2 [(As0.59 , P1.41) O7]2'
_chemical_formula_sum            'As2.64 Na4 Ni5 O22 P3.36'
_chemical_formula_weight         1039.26
_chemical_name_systematic
;
tetrasodium pentanickel arsenic-phosphorus (2.67/3.35) twentytwooxide
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.770(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.676(2)
_cell_length_b                   6.7160(10)
_cell_length_c                   12.812(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10.35
_cell_volume                     892.2(3)
_computing_cell_refinement       'CAD-4 EXPRESS '
_computing_data_collection
'CAD-4 EXPRESS (Duisenberg, 1992; Mac\'i\<cek & Yordanov, 1992)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1998)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_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  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            2051
_diffrn_reflns_theta_full        26.96
_diffrn_reflns_theta_max         26.96
_diffrn_reflns_theta_min         3.27
_diffrn_standards_decay_%        0.98
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    10.560
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_correction_T_min  0.368
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    3.868
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             995
_exptl_crystal_size_max          0.201
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.023
_refine_diff_density_max         0.614
_refine_diff_density_min         -0.717
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_number_parameters     187
_refine_ls_number_reflns         1942
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0241
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0309P)^2^+1.9015P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0622
_refine_ls_wR_factor_ref         0.0652
_reflns_number_gt                1672
_reflns_number_total             1942
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            br6129.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2203038
_cod_database_fobs_code          2203038