data_emp1b _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Fe Mg0.50 Mn1.50 O8 P2' _chemical_formula_weight 340.36 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' 'Mg' 'Mg' 0.0486 0.0363 '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' 'Mn' 'Mn' 0.3368 0.7283 '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 6.0880(12) _cell_length_b 4.8140(10) _cell_length_c 10.484(2) _cell_angle_alpha 90.00 _cell_angle_beta 89.42(3) _cell_angle_gamma 90.00 _cell_volume 307.25(11) _cell_formula_units_Z 2 _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 3.679 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 327 _exptl_absorpt_coefficient_mu 5.977 _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 1477 _diffrn_reflns_av_R_equivalents 0.0318 _diffrn_reflns_av_sigmaI/netI 0.0474 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 29.17 _reflns_number_total 724 _reflns_number_gt 609 _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^)+(0.1000P)^2^+0.0000P] 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 724 _refine_ls_number_parameters 65 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.0484 _refine_ls_R_factor_gt 0.0383 _refine_ls_wR_factor_ref 0.1255 _refine_ls_wR_factor_gt 0.1166 _refine_ls_goodness_of_fit_ref 0.891 _refine_ls_restrained_S_all 0.890 _refine_ls_shift/su_max 0.000 _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 Fe1 Fe 0.0000 0.0000 0.5000 0.0095(4) Uani 0.853(11) 2 d SP . . Mg1 Mg 0.0000 0.0000 0.5000 0.0095(4) Uani 0.147(11) 2 d SP . . Mn2 Mn 0.26409(12) 0.01289(16) 0.78228(7) 0.0096(3) Uani 0.826(10) 1 d P . . Mg2 Mg 0.26409(12) 0.01289(16) 0.78228(7) 0.0096(3) Uani 0.174(10) 1 d P . . P P 0.23887(17) -0.4317(3) 0.59960(11) 0.0080(4) Uani 1 1 d . . . O1 O 0.2183(5) 0.2519(7) 0.6044(3) 0.0108(7) Uani 1 1 d . . . O2 O 0.2468(5) -0.3174(7) 0.4630(3) 0.0117(7) Uani 1 1 d . . . O3 O 0.0325(5) -0.2822(7) 0.6604(3) 0.0104(7) Uani 1 1 d . . . O4 O 0.5699(5) 0.3262(7) 0.3193(3) 0.0122(7) 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 Fe1 0.0124(6) 0.0071(6) 0.0091(6) 0.0001(4) -0.0021(4) 0.0005(3) Mg1 0.0124(6) 0.0071(6) 0.0091(6) 0.0001(4) -0.0021(4) 0.0005(3) Mn2 0.0102(5) 0.0105(5) 0.0083(5) -0.0005(3) -0.0002(3) 0.0001(3) Mg2 0.0102(5) 0.0105(5) 0.0083(5) -0.0005(3) -0.0002(3) 0.0001(3) P 0.0091(6) 0.0068(6) 0.0080(6) -0.0004(5) -0.0012(4) 0.0004(4) O1 0.0129(15) 0.0090(17) 0.0106(16) -0.0005(13) -0.0006(11) -0.0002(12) O2 0.0160(16) 0.0130(17) 0.0063(15) -0.0011(13) -0.0013(11) 0.0002(13) O3 0.0115(15) 0.0076(16) 0.0120(16) -0.0008(13) 0.0028(11) 0.0000(12) O4 0.0122(15) 0.0123(17) 0.0122(16) -0.0042(14) -0.0043(11) 0.0002(13) _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 Fe1 O2 2.175(3) . ? Fe1 O2 2.175(3) 3_556 ? Fe1 O1 2.113(3) 3_556 ? Fe1 O1 2.113(3) . ? Fe1 P 2.7487(12) 3_556 ? Fe1 P 2.7487(12) . ? Fe1 Mg2 3.3828(12) 3_556 ? Mn2 O2 2.117(3) 4_556 ? Mn2 O3 2.139(3) 2_556 ? Mn2 O3 2.382(3) . ? Mn2 O1 2.211(3) . ? Mn2 O4 2.057(3) 4_566 ? Mn2 O4 2.191(3) 3_656 ? Mn2 P 2.8773(14) . ? P O1 1.529(3) 1_545 ? P O2 1.534(3) . ? P O3 1.577(3) . ? P O4 1.535(3) 3_656 ? O1 P 1.529(3) 1_565 ? O2 Mg2 2.117(3) 4 ? O2 Mn2 2.117(3) 4 ? O3 Mg2 2.139(3) 2_546 ? O3 Mn2 2.139(3) 2_546 ? O4 P 1.535(3) 3_656 ? O4 Mg2 2.057(3) 4_565 ? O4 Mn2 2.057(3) 4_565 ? O4 Mn2 2.191(3) 3_656 ? O4 Mg2 2.191(3) 3_656 ? 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 O2 Fe1 O2 180.00(14) . 3_556 ? O2 Fe1 O1 86.64(12) . 3_556 ? O2 Fe1 O1 93.36(12) 3_556 3_556 ? O2 Fe1 O1 93.36(12) . . ? O2 Fe1 O1 86.64(12) 3_556 . ? O1 Fe1 O1 180.0 3_556 . ? O2 Fe1 P 146.16(8) . 3_556 ? O2 Fe1 P 33.84(8) 3_556 3_556 ? O1 Fe1 P 84.21(9) 3_556 3_556 ? O1 Fe1 P 95.79(9) . 3_556 ? O2 Fe1 P 33.84(8) . . ? O2 Fe1 P 146.16(8) 3_556 . ? O1 Fe1 P 95.79(9) 3_556 . ? O1 Fe1 P 84.21(9) . . ? P Fe1 P 180.0 3_556 . ? O2 Fe1 Mg2 99.48(7) . 3_556 ? O2 Fe1 Mg2 80.52(7) 3_556 3_556 ? O1 Fe1 Mg2 39.58(9) 3_556 3_556 ? O1 Fe1 Mg2 140.42(9) . 3_556 ? P Fe1 Mg2 54.80(3) 3_556 3_556 ? P Fe1 Mg2 125.20(3) . 3_556 ? O2 Mn2 O3 85.37(13) 4_556 2_556 ? O2 Mn2 O3 100.99(12) 4_556 . ? O3 Mn2 O3 85.59(7) 2_556 . ? O2 Mn2 O1 168.65(13) 4_556 . ? O3 Mn2 O1 83.32(11) 2_556 . ? O3 Mn2 O1 77.15(11) . . ? O2 Mn2 O4 92.02(12) 4_556 4_566 ? O3 Mn2 O4 122.45(14) 2_556 4_566 ? O3 Mn2 O4 150.17(13) . 4_566 ? O1 Mn2 O4 94.90(12) . 4_566 ? O2 Mn2 O4 97.04(12) 4_556 3_656 ? O3 Mn2 O4 149.82(12) 2_556 3_656 ? O3 Mn2 O4 64.37(11) . 3_656 ? O1 Mn2 O4 92.24(12) . 3_656 ? O4 Mn2 O4 87.62(8) 4_566 3_656 ? O2 Mn2 P 105.22(10) 4_556 . ? O3 Mn2 P 118.66(9) 2_556 . ? O3 Mn2 P 33.23(8) . . ? O1 Mn2 P 79.49(9) . . ? O4 Mn2 P 117.40(10) 4_566 . ? O4 Mn2 P 31.73(8) 3_656 . ? O1 P O2 112.93(18) 1_545 . ? O1 P O3 112.14(18) 1_545 . ? O2 P O3 103.35(18) . . ? O1 P O4 111.95(18) 1_545 3_656 ? O2 P O4 112.42(19) . 3_656 ? O3 P O4 103.33(17) . 3_656 ? O1 P Fe1 136.24(12) 1_545 . ? O2 P Fe1 52.12(13) . . ? O3 P Fe1 52.12(12) . . ? O4 P Fe1 111.55(14) 3_656 . ? O1 P Mn2 136.39(13) 1_545 . ? O2 P Mn2 110.67(14) . . ? O3 P Mn2 55.87(12) . . ? O4 P Mn2 48.65(13) 3_656 . ? Fe1 P Mn2 73.88(4) . . ? P O1 Mn2 122.34(17) 1_565 . ? P O1 Fe1 127.33(17) 1_565 . ? Mn2 O1 Fe1 102.92(14) . . ? P O2 Mg2 132.6(2) . 4 ? P O2 Mn2 132.6(2) . 4 ? Mg2 O2 Mn2 0.00(4) 4 4 ? P O2 Fe1 94.04(15) . . ? Mg2 O2 Fe1 119.99(13) 4 . ? Mn2 O2 Fe1 119.99(13) 4 . ? P O3 Mg2 124.7(2) . 2_546 ? P O3 Mn2 124.7(2) . 2_546 ? Mg2 O3 Mn2 0.00(4) 2_546 2_546 ? P O3 Mn2 90.91(13) . . ? Mg2 O3 Mn2 128.83(13) 2_546 . ? Mn2 O3 Mn2 128.83(13) 2_546 . ? P O4 Mg2 132.3(2) 3_656 4_565 ? P O4 Mn2 132.3(2) 3_656 4_565 ? Mg2 O4 Mn2 0.000(18) 4_565 4_565 ? P O4 Mn2 99.62(16) 3_656 3_656 ? Mg2 O4 Mn2 127.06(13) 4_565 3_656 ? Mn2 O4 Mn2 127.06(13) 4_565 3_656 ? P O4 Mg2 99.62(16) 3_656 3_656 ? Mg2 O4 Mg2 127.06(13) 4_565 3_656 ? Mn2 O4 Mg2 127.06(13) 4_565 3_656 ? Mn2 O4 Mg2 0.00(4) 3_656 3_656 ? _diffrn_measured_fraction_theta_max 0.871 _diffrn_reflns_theta_full 29.17 _diffrn_measured_fraction_theta_full 0.871 _refine_diff_density_max 0.752 _refine_diff_density_min -0.700 _refine_diff_density_rms 0.179