 
data_nafepo1 
 
_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
 ? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
 'Fe0.75 Mn0.25 Na O4 P' 
_chemical_formula_weight          173.58 
 
loop_ 
 _atom_type_symbol 
 _atom_type_description 
 _atom_type_scat_dispersion_real 
 _atom_type_scat_dispersion_imag 
 _atom_type_scat_source 
 'O'  'O'   0.0106   0.0060 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Na'  'Na'   0.0362   0.0249 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'P'  'P'   0.1023   0.0942 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Fe'  'Fe'   0.3463   0.8444 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 'Mn'  'Mn'   0.3368   0.7283 
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
 
_symmetry_cell_setting            ? 
_symmetry_space_group_name_H-M    ? 
 
loop_ 
 _symmetry_equiv_pos_as_xyz 
 'x, y, z' 
 'x+1/2, -y+1/2, -z' 
 '-x, -y, z+1/2' 
 '-x+1/2, y+1/2, -z+1/2' 
 '-x, -y, -z' 
 '-x-1/2, y-1/2, z' 
 'x, y, -z-1/2' 
 'x-1/2, -y-1/2, z-1/2' 
 
_cell_length_a                    4.8820(10) 
_cell_length_b                    10.387(2) 
_cell_length_c                    6.0910(12) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  90.00 
_cell_angle_gamma                 90.00 
_cell_volume                      308.87(11) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     ? 
_cell_measurement_theta_min       ? 
_cell_measurement_theta_max       ? 
 
_exptl_crystal_description        ? 
_exptl_crystal_colour             ? 
_exptl_crystal_size_max           ? 
_exptl_crystal_size_mid           ? 
_exptl_crystal_size_min           ? 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     3.733 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              335 
_exptl_absorpt_coefficient_mu     5.217 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   ? 
_exptl_absorpt_correction_T_max   ? 
_exptl_absorpt_process_details    ? 
 
_exptl_special_details 
; 
 ? 
; 
 
_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   ? 
_diffrn_measurement_method        ? 
_diffrn_detector_area_resol_mean  ? 
_diffrn_standards_number          ? 
_diffrn_standards_interval_count  ? 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             861 
_diffrn_reflns_av_R_equivalents   0.0390 
_diffrn_reflns_av_sigmaI/netI     0.0472 
_diffrn_reflns_limit_h_min        -6 
_diffrn_reflns_limit_h_max        4 
_diffrn_reflns_limit_k_min        -9 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -8 
_diffrn_reflns_limit_l_max        5 
_diffrn_reflns_theta_min          3.92 
_diffrn_reflns_theta_max          29.08 
_reflns_number_total              397 
_reflns_number_gt                 375 
_reflns_threshold_expression      >2sigma(I) 
 
_computing_data_collection        ? 
_computing_cell_refinement        ? 
_computing_data_reduction         ? 
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)' 
_computing_molecular_graphics     ? 
_computing_publication_material   ? 
 
_refine_special_details 
; 
 Refinement of F^2^ against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F^2^, conventional R-factors R are based 
 on F, with F set to zero for negative F^2^. The threshold expression of 
 F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F^2^ are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
; 
 
_refine_ls_structure_factor_coef  Fsqd  
_refine_ls_matrix_type            full 
_refine_ls_weighting_scheme       calc  
_refine_ls_weighting_details 
 'calc w=1/[\s^2^(Fo^2^)+(0.0800P)^2^+8.9000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_refine_ls_extinction_method      none 
_refine_ls_extinction_coef        ? 
_refine_ls_number_reflns          397 
_refine_ls_number_parameters      43 
_refine_ls_number_restraints      1 
_refine_ls_R_factor_all           0.0835 
_refine_ls_R_factor_gt            0.0785 
_refine_ls_wR_factor_ref          0.2055 
_refine_ls_wR_factor_gt           0.2023 
_refine_ls_goodness_of_fit_ref    1.269 
_refine_ls_restrained_S_all       1.267 
_refine_ls_shift/su_max           0.001 
_refine_ls_shift/su_mean          0.000 
 
loop_ 
 _atom_site_label 
 _atom_site_type_symbol 
 _atom_site_fract_x 
 _atom_site_fract_y 
 _atom_site_fract_z 
 _atom_site_U_iso_or_equiv 
 _atom_site_adp_type 
 _atom_site_occupancy 
 _atom_site_symmetry_multiplicity 
 _atom_site_calc_flag 
 _atom_site_refinement_flags 
 _atom_site_disorder_assembly 
 _atom_site_disorder_group 
Fe2 Fe 0.9862(4) 0.2827(2) 0.2500 0.0103(7) Uani 0.67(8) 2 d SP . . 
Mn2 Mn 0.9862(4) 0.2827(2) 0.2500 0.0103(7) Uani 0.33(8) 2 d SP . . 
P P 0.4334(8) 0.1034(4) 0.2500 0.0122(9) Uani 1 2 d S . . 
Na1 Na 0.0000 0.0000 0.0000 0.018(3) Uani 0.68(3) 2 d SP . . 
O1 O 0.744(2) 0.1113(11) 0.2500 0.019(2) Uani 1 2 d S . . 
O2 O 0.166(3) 0.4648(9) 0.2500 0.020(2) Uani 1 2 d S . . 
O3 O 0.3030(16) 0.1737(7) 0.0515(11) 0.0186(17) Uani 1 1 d . . . 
 
loop_ 
 _atom_site_aniso_label 
 _atom_site_aniso_U_11 
 _atom_site_aniso_U_22 
 _atom_site_aniso_U_33 
 _atom_site_aniso_U_23 
 _atom_site_aniso_U_13 
 _atom_site_aniso_U_12 
Fe2 0.0165(11) 0.0096(11) 0.0050(10) 0.000 0.000 -0.0008(7) 
Mn2 0.0165(11) 0.0096(11) 0.0050(10) 0.000 0.000 -0.0008(7) 
P 0.0168(18) 0.0127(17) 0.0071(16) 0.000 0.000 0.0017(14) 
Na1 0.008(4) 0.025(5) 0.021(5) -0.003(4) -0.007(3) 0.002(3) 
O1 0.019(5) 0.024(6) 0.015(5) 0.000 0.000 0.006(5) 
O2 0.037(7) 0.010(5) 0.013(5) 0.000 0.000 -0.011(5) 
O3 0.026(4) 0.025(4) 0.005(3) 0.008(3) 0.000(3) 0.006(3) 
 
_geom_special_details 
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
; 
 
loop_ 
 _geom_bond_atom_site_label_1 
 _geom_bond_atom_site_label_2 
 _geom_bond_distance 
 _geom_bond_site_symmetry_2 
 _geom_bond_publ_flag 
Fe2 O3 2.092(7) 2 ? 
Fe2 O3 2.092(7) 8_666 ? 
Fe2 O2 2.085(10) 1_655 ? 
Fe2 O1 2.138(12) . ? 
Fe2 O3 2.266(8) 7_656 ? 
Fe2 O3 2.266(8) 1_655 ? 
Fe2 Na1 3.3089(19) 1_655 ? 
Fe2 Na1 3.3089(19) 3_655 ? 
P O2 1.519(11) 6_655 ? 
P O1 1.518(12) . ? 
P O3 1.550(7) 7_556 ? 
P O3 1.550(7) . ? 
P Na1 2.819(3) . ? 
P Na1 2.819(3) 3 ? 
P Mn2 2.870(4) 1_455 ? 
P Na1 3.335(3) 3_655 ? 
P Na1 3.335(3) 1_655 ? 
Na1 O2 2.261(9) 6_655 ? 
Na1 O2 2.261(9) 2_455 ? 
Na1 O1 2.284(8) 1_455 ? 
Na1 O1 2.284(8) 5_655 ? 
Na1 O3 2.354(8) . ? 
Na1 O3 2.354(8) 5 ? 
Na1 P 2.819(3) 5 ? 
Na1 Na1 3.0455(6) 3 ? 
Na1 Na1 3.0455(6) 3_554 ? 
Na1 Mn2 3.3089(19) 5_655 ? 
Na1 Fe2 3.3089(19) 5_655 ? 
O1 Na1 2.284(8) 3_655 ? 
O1 Na1 2.284(8) 1_655 ? 
O2 P 1.519(11) 6_665 ? 
O2 Fe2 2.085(10) 1_455 ? 
O2 Mn2 2.085(10) 1_455 ? 
O2 Na1 2.261(9) 4 ? 
O2 Na1 2.261(9) 2 ? 
O3 Mn2 2.092(7) 2_455 ? 
O3 Fe2 2.092(7) 2_455 ? 
O3 Mn2 2.266(8) 1_455 ? 
O3 Fe2 2.266(8) 1_455 ? 
 
loop_ 
 _geom_angle_atom_site_label_1 
 _geom_angle_atom_site_label_2 
 _geom_angle_atom_site_label_3 
 _geom_angle 
 _geom_angle_site_symmetry_1 
 _geom_angle_site_symmetry_3 
 _geom_angle_publ_flag 
O3 Fe2 O3 122.8(4) 2 8_666 ? 
O3 Fe2 O2 89.1(3) 2 1_655 ? 
O3 Fe2 O2 89.1(3) 8_666 1_655 ? 
O3 Fe2 O1 86.8(3) 2 . ? 
O3 Fe2 O1 86.8(3) 8_666 . ? 
O2 Fe2 O1 171.3(5) 1_655 . ? 
O3 Fe2 O3 150.2(3) 2 7_656 ? 
O3 Fe2 O3 86.07(17) 8_666 7_656 ? 
O2 Fe2 O3 99.5(4) 1_655 7_656 ? 
O1 Fe2 O3 87.8(3) . 7_656 ? 
O3 Fe2 O3 86.07(17) 2 1_655 ? 
O3 Fe2 O3 150.2(3) 8_666 1_655 ? 
O2 Fe2 O3 99.5(4) 1_655 1_655 ? 
O1 Fe2 O3 87.8(3) . 1_655 ? 
O3 Fe2 O3 64.5(3) 7_656 1_655 ? 
O3 Fe2 Na1 78.3(2) 2 1_655 ? 
O3 Fe2 Na1 127.2(2) 8_666 1_655 ? 
O2 Fe2 Na1 142.8(2) 1_655 1_655 ? 
O1 Fe2 Na1 43.3(2) . 1_655 ? 
O3 Fe2 Na1 77.77(18) 7_656 1_655 ? 
O3 Fe2 Na1 45.3(2) 1_655 1_655 ? 
O3 Fe2 Na1 127.2(2) 2 3_655 ? 
O3 Fe2 Na1 78.3(2) 8_666 3_655 ? 
O2 Fe2 Na1 142.8(2) 1_655 3_655 ? 
O1 Fe2 Na1 43.3(2) . 3_655 ? 
O3 Fe2 Na1 45.3(2) 7_656 3_655 ? 
O3 Fe2 Na1 77.77(18) 1_655 3_655 ? 
Na1 Fe2 Na1 54.80(4) 1_655 3_655 ? 
O2 P O1 111.7(7) 6_655 . ? 
O2 P O3 108.4(4) 6_655 7_556 ? 
O1 P O3 112.6(4) . 7_556 ? 
O2 P O3 108.4(4) 6_655 . ? 
O1 P O3 112.6(4) . . ? 
O3 P O3 102.6(6) 7_556 . ? 
O2 P Na1 53.1(3) 6_655 . ? 
O1 P Na1 140.4(3) . . ? 
O3 P Na1 107.0(3) 7_556 . ? 
O3 P Na1 56.6(3) . . ? 
O2 P Na1 53.1(3) 6_655 3 ? 
O1 P Na1 140.4(3) . 3 ? 
O3 P Na1 56.6(3) 7_556 3 ? 
O3 P Na1 107.0(3) . 3 ? 
Na1 P Na1 65.38(9) . 3 ? 
O2 P Mn2 111.8(5) 6_655 1_455 ? 
O1 P Mn2 136.4(5) . 1_455 ? 
O3 P Mn2 51.8(3) 7_556 1_455 ? 
O3 P Mn2 51.8(3) . 1_455 ? 
Na1 P Mn2 71.12(9) . 1_455 ? 
Na1 P Mn2 71.12(9) 3 1_455 ? 
O2 P Na1 87.7(4) 6_655 3_655 ? 
O1 P Na1 35.8(3) . 3_655 ? 
O3 P Na1 97.8(3) 7_556 3_655 ? 
O3 P Na1 148.1(3) . 3_655 ? 
Na1 P Na1 138.28(13) . 3_655 ? 
Na1 P Na1 104.67(7) 3 3_655 ? 
Mn2 P Na1 147.13(8) 1_455 3_655 ? 
O2 P Na1 87.7(4) 6_655 1_655 ? 
O1 P Na1 35.8(3) . 1_655 ? 
O3 P Na1 148.1(3) 7_556 1_655 ? 
O3 P Na1 97.8(3) . 1_655 ? 
Na1 P Na1 104.67(7) . 1_655 ? 
Na1 P Na1 138.28(13) 3 1_655 ? 
Mn2 P Na1 147.13(8) 1_455 1_655 ? 
Na1 P Na1 54.33(6) 3_655 1_655 ? 
O2 Na1 O2 180.0(5) 6_655 2_455 ? 
O2 Na1 O1 91.6(3) 6_655 1_455 ? 
O2 Na1 O1 88.4(3) 2_455 1_455 ? 
O2 Na1 O1 88.4(3) 6_655 5_655 ? 
O2 Na1 O1 91.6(3) 2_455 5_655 ? 
O1 Na1 O1 180.0(6) 1_455 5_655 ? 
O2 Na1 O3 65.2(3) 6_655 . ? 
O2 Na1 O3 114.8(3) 2_455 . ? 
O1 Na1 O3 82.4(3) 1_455 . ? 
O1 Na1 O3 97.6(3) 5_655 . ? 
O2 Na1 O3 114.8(3) 6_655 5 ? 
O2 Na1 O3 65.2(3) 2_455 5 ? 
O1 Na1 O3 97.6(3) 1_455 5 ? 
O1 Na1 O3 82.4(3) 5_655 5 ? 
O3 Na1 O3 180.0(2) . 5 ? 
O2 Na1 P 32.5(3) 6_655 . ? 
O2 Na1 P 147.5(3) 2_455 . ? 
O1 Na1 P 81.8(3) 1_455 . ? 
O1 Na1 P 98.2(3) 5_655 . ? 
O3 Na1 P 33.34(17) . . ? 
O3 Na1 P 146.66(17) 5 . ? 
O2 Na1 P 147.5(3) 6_655 5 ? 
O2 Na1 P 32.5(3) 2_455 5 ? 
O1 Na1 P 98.2(3) 1_455 5 ? 
O1 Na1 P 81.8(3) 5_655 5 ? 
O3 Na1 P 146.66(17) . 5 ? 
O3 Na1 P 33.34(17) 5 5 ? 
P Na1 P 180.0 . 5 ? 
O2 Na1 Na1 47.7(2) 6_655 3 ? 
O2 Na1 Na1 132.3(2) 2_455 3 ? 
O1 Na1 Na1 48.20(18) 1_455 3 ? 
O1 Na1 Na1 131.80(18) 5_655 3 ? 
O3 Na1 Na1 82.34(16) . 3 ? 
O3 Na1 Na1 97.66(16) 5 3 ? 
P Na1 Na1 57.31(4) . 3 ? 
P Na1 Na1 122.69(4) 5 3 ? 
O2 Na1 Na1 132.3(2) 6_655 3_554 ? 
O2 Na1 Na1 47.7(2) 2_455 3_554 ? 
O1 Na1 Na1 131.80(18) 1_455 3_554 ? 
O1 Na1 Na1 48.20(18) 5_655 3_554 ? 
O3 Na1 Na1 97.66(16) . 3_554 ? 
O3 Na1 Na1 82.34(16) 5 3_554 ? 
P Na1 Na1 122.69(4) . 3_554 ? 
P Na1 Na1 57.31(4) 5 3_554 ? 
Na1 Na1 Na1 180.0 3 3_554 ? 
O2 Na1 Mn2 98.7(2) 6_655 5_655 ? 
O2 Na1 Mn2 81.3(2) 2_455 5_655 ? 
O1 Na1 Mn2 140.1(3) 1_455 5_655 ? 
O1 Na1 Mn2 39.9(3) 5_655 5_655 ? 
O3 Na1 Mn2 136.79(18) . 5_655 ? 
O3 Na1 Mn2 43.21(18) 5 5_655 ? 
P Na1 Mn2 124.84(8) . 5_655 ? 
P Na1 Mn2 55.16(8) 5 5_655 ? 
Na1 Na1 Mn2 117.400(18) 3 5_655 ? 
Na1 Na1 Mn2 62.600(18) 3_554 5_655 ? 
O2 Na1 Fe2 98.7(2) 6_655 5_655 ? 
O2 Na1 Fe2 81.3(2) 2_455 5_655 ? 
O1 Na1 Fe2 140.1(3) 1_455 5_655 ? 
O1 Na1 Fe2 39.9(3) 5_655 5_655 ? 
O3 Na1 Fe2 136.79(18) . 5_655 ? 
O3 Na1 Fe2 43.21(18) 5 5_655 ? 
P Na1 Fe2 124.84(8) . 5_655 ? 
P Na1 Fe2 55.16(8) 5 5_655 ? 
Na1 Na1 Fe2 117.400(18) 3 5_655 ? 
Na1 Na1 Fe2 62.600(18) 3_554 5_655 ? 
Mn2 Na1 Fe2 0.00(8) 5_655 5_655 ? 
P O1 Fe2 126.7(7) . . ? 
P O1 Na1 121.3(5) . 3_655 ? 
Fe2 O1 Na1 96.8(4) . 3_655 ? 
P O1 Na1 121.3(5) . 1_655 ? 
Fe2 O1 Na1 96.8(4) . 1_655 ? 
Na1 O1 Na1 83.6(4) 3_655 1_655 ? 
P O2 Fe2 136.4(8) 6_665 1_455 ? 
P O2 Mn2 136.4(8) 6_665 1_455 ? 
Fe2 O2 Mn2 0.00(10) 1_455 1_455 ? 
P O2 Na1 94.4(4) 6_665 4 ? 
Fe2 O2 Na1 116.8(4) 1_455 4 ? 
Mn2 O2 Na1 116.8(4) 1_455 4 ? 
P O2 Na1 94.4(4) 6_665 2 ? 
Fe2 O2 Na1 116.8(4) 1_455 2 ? 
Mn2 O2 Na1 116.8(4) 1_455 2 ? 
Na1 O2 Na1 84.7(4) 4 2 ? 
P O3 Mn2 127.7(5) . 2_455 ? 
P O3 Fe2 127.7(5) . 2_455 ? 
Mn2 O3 Fe2 0.00(11) 2_455 2_455 ? 
P O3 Mn2 95.7(3) . 1_455 ? 
Mn2 O3 Mn2 130.7(3) 2_455 1_455 ? 
Fe2 O3 Mn2 130.7(3) 2_455 1_455 ? 
P O3 Fe2 95.7(3) . 1_455 ? 
Mn2 O3 Fe2 130.7(3) 2_455 1_455 ? 
Fe2 O3 Fe2 130.7(3) 2_455 1_455 ? 
Mn2 O3 Fe2 0.00(7) 1_455 1_455 ? 
P O3 Na1 90.0(3) . . ? 
Mn2 O3 Na1 108.5(3) 2_455 . ? 
Fe2 O3 Na1 108.5(3) 2_455 . ? 
Mn2 O3 Na1 91.4(3) 1_455 . ? 
Fe2 O3 Na1 91.4(3) 1_455 . ? 
 
_diffrn_measured_fraction_theta_max    0.876 
_diffrn_reflns_theta_full              29.08 
_diffrn_measured_fraction_theta_full   0.876 
_refine_diff_density_max    1.120 
_refine_diff_density_min   -2.204 
_refine_diff_density_rms    0.311 
