data_ferroericssonite _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'Ba4 Cl0.92 Fe12 O35.08 Si8' _chemical_formula_weight 2038.17 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Ba' 'Ba' -0.3244 2.2819 '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' 'Cl' 'Cl' 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'O' 'O' 0.0106 0.0060 '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, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' _cell_length_a 20.3459(10) _cell_length_b 7.0119(3) _cell_length_c 5.3879(4) _cell_angle_alpha 90.00 _cell_angle_beta 94.874(7) _cell_angle_gamma 90.00 _cell_volume 765.89(7) _cell_formula_units_Z 1 _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 0.08 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 4.419 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 944 _exptl_absorpt_coefficient_mu 11.062 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min 0.4715 _exptl_absorpt_correction_T_max 0.8516 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71075 _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 5834 _diffrn_reflns_av_R_equivalents 0.0364 _diffrn_reflns_av_sigmaI/netI 0.0254 _diffrn_reflns_limit_h_min -26 _diffrn_reflns_limit_h_max 26 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 3.07 _diffrn_reflns_theta_max 27.48 _reflns_number_total 937 _reflns_number_gt 885 _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^)+(0.0667P)^2^+2.2304P] 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 937 _refine_ls_number_parameters 81 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0371 _refine_ls_R_factor_gt 0.0356 _refine_ls_wR_factor_ref 0.0871 _refine_ls_wR_factor_gt 0.0858 _refine_ls_goodness_of_fit_ref 1.083 _refine_ls_restrained_S_all 1.083 _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 Ba Ba 0.225048(16) 0.0000 0.24144(6) 0.00956(18) Uani 1 2 d S . . Fe1 Fe 0.0000 0.26153(13) 0.0000 0.0121(2) Uani 1 2 d S . . Fe2 Fe 0.0000 0.0000 0.5000 0.0124(3) Uani 1 4 d S . . Fe3 Fe 0.0000 0.5000 0.5000 0.0107(3) Uani 1 4 d S . . Fe4 Fe 0.14026(4) 0.5000 0.21580(16) 0.0068(2) Uani 1 2 d S . . Si Si 0.13431(6) 0.22566(16) 0.7125(2) 0.0062(3) Uani 1 1 d . . . O1 O 0.0555(3) 0.0000 0.1802(8) 0.038(2) Uani 0.77(2) 2 d SP . . Cl1 Cl 0.0555(3) 0.0000 0.1802(8) 0.038(2) Uani 0.23(2) 2 d SP . . O2 O 0.1574(2) 0.0000 0.7195(9) 0.0126(9) Uani 1 2 d S . . O3 O 0.05466(16) 0.2455(4) 0.6846(6) 0.0099(6) Uani 1 1 d . . . O4 O 0.16858(15) 0.3090(5) 0.9732(6) 0.0105(6) Uani 1 1 d . . . O5 O 0.16897(15) 0.3092(4) 0.4761(6) 0.0105(6) Uani 1 1 d . . . O6 O 0.0497(2) 0.5000 0.1922(8) 0.0101(8) Uani 1 2 d S . . 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 Ba 0.0113(2) 0.0081(3) 0.0093(3) 0.000 0.00105(15) 0.000 Fe1 0.0150(5) 0.0126(5) 0.0091(5) 0.000 0.0033(4) 0.000 Fe2 0.0147(6) 0.0118(6) 0.0106(6) 0.000 0.0004(5) 0.000 Fe3 0.0139(6) 0.0106(6) 0.0082(6) 0.000 0.0038(5) 0.000 Fe4 0.0088(4) 0.0060(4) 0.0057(4) 0.000 0.0007(3) 0.000 Si 0.0086(6) 0.0052(5) 0.0047(5) 0.0002(4) 0.0002(4) 0.0005(4) O1 0.073(4) 0.025(3) 0.017(3) 0.000 0.006(2) 0.000 Cl1 0.073(4) 0.025(3) 0.017(3) 0.000 0.006(2) 0.000 O2 0.012(2) 0.006(2) 0.019(2) 0.000 0.0021(17) 0.000 O3 0.0085(14) 0.0111(15) 0.0101(15) -0.0008(11) 0.0015(12) 0.0015(11) O4 0.0135(15) 0.0103(14) 0.0076(13) -0.0007(11) 0.0008(11) -0.0005(11) O5 0.0125(14) 0.0105(14) 0.0086(14) 0.0028(11) 0.0013(11) 0.0007(11) O6 0.009(2) 0.011(2) 0.010(2) 0.000 0.0030(16) 0.000 _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 Ba O4 2.796(3) 6_554 ? Ba O4 2.796(3) 1_554 ? Ba O5 2.801(3) 6 ? Ba O5 2.801(3) . ? Ba O5 2.863(3) 7_556 ? Ba O5 2.863(3) 4_546 ? Ba O4 2.871(3) 7_556 ? Ba O4 2.871(3) 4_546 ? Ba O2 3.022(5) . ? Ba O2 3.024(5) 1_554 ? Ba Si 3.4393(12) 7_556 ? Fe1 O3 2.111(3) 1_554 ? Fe1 O3 2.111(3) 2_556 ? Fe1 O6 2.171(3) 5_565 ? Fe1 O6 2.171(3) . ? Fe1 O1 2.323(3) . ? Fe1 O1 2.323(3) 5 ? Fe1 Cl1 2.323(3) 5 ? Fe2 O1 2.139(5) . ? Fe2 Cl1 2.139(5) 5_556 ? Fe2 O1 2.139(5) 5_556 ? Fe2 O3 2.236(3) 5_556 ? Fe2 O3 2.236(3) 6 ? Fe2 O3 2.236(3) 2_556 ? Fe2 O3 2.236(3) . ? Fe3 O6 2.014(4) 5_566 ? Fe3 O6 2.015(4) . ? Fe3 O3 2.286(3) 6_565 ? Fe3 O3 2.286(3) 2_556 ? Fe3 O3 2.286(3) 5_566 ? Fe3 O3 2.286(3) . ? Fe4 O6 1.836(5) . ? Fe4 O5 1.989(3) . ? Fe4 O5 1.989(3) 6_565 ? Fe4 O4 1.991(3) 1_554 ? Fe4 O4 1.991(3) 6_564 ? Fe4 Ba 3.8340(9) 7_556 ? Fe4 Ba 3.8374(10) 7 ? Fe4 Ba 3.9047(4) 1_565 ? Si O5 1.618(3) . ? Si O3 1.621(3) . ? Si O4 1.623(3) . ? Si O2 1.6499(18) . ? Si Ba 3.4393(12) 7_556 ? Si Ba 3.6249(12) 1_556 ? O1 Fe1 2.323(3) 5 ? O2 Si 1.6499(18) 6 ? O2 Ba 3.024(5) 1_556 ? O3 Fe1 2.111(3) 1_556 ? O4 Fe4 1.991(3) 1_556 ? O4 Ba 2.796(3) 1_556 ? O4 Ba 2.871(3) 7_556 ? O5 Ba 2.863(3) 7_556 ? O6 Fe1 2.171(3) 5_565 ? 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 O4 Ba O4 101.56(12) 6_554 1_554 ? O4 Ba O5 57.88(9) 6_554 6 ? O4 Ba O5 131.89(9) 1_554 6 ? O4 Ba O5 131.89(9) 6_554 . ? O4 Ba O5 57.88(9) 1_554 . ? O5 Ba O5 101.45(12) 6 . ? O4 Ba O5 153.44(9) 6_554 7_556 ? O4 Ba O5 99.82(9) 1_554 7_556 ? O5 Ba O5 116.04(6) 6 7_556 ? O5 Ba O5 73.49(10) . 7_556 ? O4 Ba O5 99.82(9) 6_554 4_546 ? O4 Ba O5 153.44(9) 1_554 4_546 ? O5 Ba O5 73.48(10) 6 4_546 ? O5 Ba O5 116.04(6) . 4_546 ? O5 Ba O5 55.70(12) 7_556 4_546 ? O4 Ba O4 116.36(6) 6_554 7_556 ? O4 Ba O4 73.80(10) 1_554 7_556 ? O5 Ba O4 153.24(9) 6 7_556 ? O5 Ba O4 99.82(9) . 7_556 ? O5 Ba O4 55.72(8) 7_556 7_556 ? O5 Ba O4 82.68(9) 4_546 7_556 ? O4 Ba O4 73.80(10) 6_554 4_546 ? O4 Ba O4 116.36(6) 1_554 4_546 ? O5 Ba O4 99.82(9) 6 4_546 ? O5 Ba O4 153.24(9) . 4_546 ? O5 Ba O4 82.68(9) 7_556 4_546 ? O5 Ba O4 55.72(8) 4_546 4_546 ? O4 Ba O4 55.63(13) 7_556 4_546 ? O4 Ba O2 104.09(8) 6_554 . ? O4 Ba O2 104.09(8) 1_554 . ? O5 Ba O2 51.89(6) 6 . ? O5 Ba O2 51.89(6) . . ? O5 Ba O2 85.64(10) 7_556 . ? O5 Ba O2 85.64(10) 4_546 . ? O4 Ba O2 139.21(9) 7_556 . ? O4 Ba O2 139.21(9) 4_546 . ? O4 Ba O2 52.04(6) 6_554 1_554 ? O4 Ba O2 52.04(6) 1_554 1_554 ? O5 Ba O2 104.41(8) 6 1_554 ? O5 Ba O2 104.41(8) . 1_554 ? O5 Ba O2 139.22(9) 7_556 1_554 ? O5 Ba O2 139.22(9) 4_546 1_554 ? O4 Ba O2 85.68(10) 7_556 1_554 ? O4 Ba O2 85.68(10) 4_546 1_554 ? O2 Ba O2 126.02(17) . 1_554 ? O4 Ba Si 140.66(7) 6_554 7_556 ? O4 Ba Si 84.65(7) 1_554 7_556 ? O5 Ba Si 140.24(6) 6 7_556 ? O5 Ba Si 84.42(7) . 7_556 ? O5 Ba Si 27.87(6) 7_556 7_556 ? O5 Ba Si 68.81(7) 4_546 7_556 ? O4 Ba Si 28.00(6) 7_556 7_556 ? O4 Ba Si 68.84(7) 4_546 7_556 ? O2 Ba Si 112.03(8) . 7_556 ? O2 Ba Si 112.17(8) 1_554 7_556 ? O3 Fe1 O3 173.88(17) 1_554 2_556 ? O3 Fe1 O6 85.01(14) 1_554 5_565 ? O3 Fe1 O6 99.74(15) 2_556 5_565 ? O3 Fe1 O6 99.74(15) 1_554 . ? O3 Fe1 O6 85.01(14) 2_556 . ? O6 Fe1 O6 79.24(18) 5_565 . ? O3 Fe1 O1 91.36(15) 1_554 . ? O3 Fe1 O1 83.80(15) 2_556 . ? O6 Fe1 O1 176.17(15) 5_565 . ? O6 Fe1 O1 102.62(14) . . ? O3 Fe1 O1 83.80(15) 1_554 5 ? O3 Fe1 O1 91.35(15) 2_556 5 ? O6 Fe1 O1 102.62(14) 5_565 5 ? O6 Fe1 O1 176.17(15) . 5 ? O1 Fe1 O1 75.7(2) . 5 ? O3 Fe1 Cl1 83.80(15) 1_554 5 ? O3 Fe1 Cl1 91.35(15) 2_556 5 ? O6 Fe1 Cl1 102.62(14) 5_565 5 ? O6 Fe1 Cl1 176.17(15) . 5 ? O1 Fe1 Cl1 75.7(2) . 5 ? O1 Fe1 Cl1 0.0(3) 5 5 ? O1 Fe2 Cl1 179.999(1) . 5_556 ? O1 Fe2 O1 179.999(1) . 5_556 ? Cl1 Fe2 O1 0.0(3) 5_556 5_556 ? O1 Fe2 O3 85.32(13) . 5_556 ? Cl1 Fe2 O3 94.68(13) 5_556 5_556 ? O1 Fe2 O3 94.68(13) 5_556 5_556 ? O1 Fe2 O3 94.68(13) . 6 ? Cl1 Fe2 O3 85.32(13) 5_556 6 ? O1 Fe2 O3 85.32(13) 5_556 6 ? O3 Fe2 O3 79.35(16) 5_556 6 ? O1 Fe2 O3 85.32(13) . 2_556 ? Cl1 Fe2 O3 94.68(13) 5_556 2_556 ? O1 Fe2 O3 94.68(13) 5_556 2_556 ? O3 Fe2 O3 100.65(16) 5_556 2_556 ? O3 Fe2 O3 180.00(15) 6 2_556 ? O1 Fe2 O3 94.68(13) . . ? Cl1 Fe2 O3 85.32(13) 5_556 . ? O1 Fe2 O3 85.32(13) 5_556 . ? O3 Fe2 O3 180.0 5_556 . ? O3 Fe2 O3 100.65(16) 6 . ? O3 Fe2 O3 79.35(16) 2_556 . ? O6 Fe3 O6 180.0 5_566 . ? O6 Fe3 O3 84.34(11) 5_566 6_565 ? O6 Fe3 O3 95.66(11) . 6_565 ? O6 Fe3 O3 95.66(11) 5_566 2_556 ? O6 Fe3 O3 84.34(11) . 2_556 ? O3 Fe3 O3 180.0 6_565 2_556 ? O6 Fe3 O3 95.66(11) 5_566 5_566 ? O6 Fe3 O3 84.34(11) . 5_566 ? O3 Fe3 O3 77.31(16) 6_565 5_566 ? O3 Fe3 O3 102.69(16) 2_556 5_566 ? O6 Fe3 O3 84.34(11) 5_566 . ? O6 Fe3 O3 95.66(11) . . ? O3 Fe3 O3 102.69(16) 6_565 . ? O3 Fe3 O3 77.31(16) 2_556 . ? O3 Fe3 O3 179.998(1) 5_566 . ? O6 Fe4 O5 106.36(14) . . ? O6 Fe4 O5 106.36(14) . 6_565 ? O5 Fe4 O5 84.50(18) . 6_565 ? O6 Fe4 O4 107.41(14) . 1_554 ? O5 Fe4 O4 85.78(12) . 1_554 ? O5 Fe4 O4 146.23(13) 6_565 1_554 ? O6 Fe4 O4 107.41(14) . 6_564 ? O5 Fe4 O4 146.23(13) . 6_564 ? O5 Fe4 O4 85.78(13) 6_565 6_564 ? O4 Fe4 O4 84.59(18) 1_554 6_564 ? O6 Fe4 Ba 134.50(15) . 7_556 ? O5 Fe4 Ba 46.71(9) . 7_556 ? O5 Fe4 Ba 46.71(9) 6_565 7_556 ? O4 Fe4 Ba 105.83(9) 1_554 7_556 ? O4 Fe4 Ba 105.83(9) 6_564 7_556 ? O6 Fe4 Ba 136.27(15) . 7 ? O5 Fe4 Ba 105.64(9) . 7 ? O5 Fe4 Ba 105.64(9) 6_565 7 ? O4 Fe4 Ba 46.86(9) 1_554 7 ? O4 Fe4 Ba 46.86(9) 6_564 7 ? Ba Fe4 Ba 89.230(19) 7_556 7 ? O6 Fe4 Ba 116.115(12) . . ? O5 Fe4 Ba 43.03(9) . . ? O5 Fe4 Ba 118.45(9) 6_565 . ? O4 Fe4 Ba 42.89(9) 1_554 . ? O4 Fe4 Ba 118.41(10) 6_564 . ? Ba Fe4 Ba 71.821(13) 7_556 . ? Ba Fe4 Ba 71.656(13) 7 . ? O6 Fe4 Ba 116.116(12) . 1_565 ? O5 Fe4 Ba 118.45(9) . 1_565 ? O5 Fe4 Ba 43.03(9) 6_565 1_565 ? O4 Fe4 Ba 118.41(9) 1_554 1_565 ? O4 Fe4 Ba 42.89(9) 6_564 1_565 ? Ba Fe4 Ba 71.820(13) 7_556 1_565 ? Ba Fe4 Ba 71.656(13) 7 1_565 ? Ba Fe4 Ba 127.77(2) . 1_565 ? O5 Si O3 113.29(17) . . ? O5 Si O4 111.55(16) . . ? O3 Si O4 113.71(17) . . ? O5 Si O2 102.9(2) . . ? O3 Si O2 111.4(2) . . ? O4 Si O2 103.0(2) . . ? O5 Si Ba 55.84(11) . 7_556 ? O3 Si Ba 141.08(13) . 7_556 ? O4 Si Ba 56.13(11) . 7_556 ? O2 Si Ba 107.55(17) . 7_556 ? O5 Si Ba 123.40(12) . 1_556 ? O3 Si Ba 123.28(13) . 1_556 ? O4 Si Ba 47.47(12) . 1_556 ? O2 Si Ba 55.85(17) . 1_556 ? Ba Si Ba 79.77(2) 7_556 1_556 ? O5 Si Ba 47.54(12) . . ? O3 Si Ba 122.48(13) . . ? O4 Si Ba 123.78(12) . . ? O2 Si Ba 55.73(17) . . ? Ba Si Ba 79.90(3) 7_556 . ? Ba Si Ba 95.98(3) 1_556 . ? Fe2 O1 Fe1 93.75(18) . . ? Fe2 O1 Fe1 93.75(18) . 5 ? Fe1 O1 Fe1 104.3(2) . 5 ? Si O2 Si 147.1(3) 6 . ? Si O2 Ba 97.45(18) 6 . ? Si O2 Ba 97.45(18) . . ? Si O2 Ba 97.32(18) 6 1_556 ? Si O2 Ba 97.32(18) . 1_556 ? Ba O2 Ba 126.02(17) . 1_556 ? Si O3 Fe1 121.39(18) . 1_556 ? Si O3 Fe2 115.53(17) . . ? Fe1 O3 Fe2 97.07(13) 1_556 . ? Si O3 Fe3 123.57(18) . . ? Fe1 O3 Fe3 92.20(12) 1_556 . ? Fe2 O3 Fe3 101.67(13) . . ? Si O4 Fe4 133.11(19) . 1_556 ? Si O4 Ba 107.21(15) . 1_556 ? Fe4 O4 Ba 108.13(12) 1_556 1_556 ? Si O4 Ba 95.87(14) . 7_556 ? Fe4 O4 Ba 102.75(12) 1_556 7_556 ? Ba O4 Ba 106.20(10) 1_556 7_556 ? Si O5 Fe4 132.63(19) . . ? Si O5 Ba 107.24(15) . . ? Fe4 O5 Ba 107.99(12) . . ? Si O5 Ba 96.29(13) . 7_556 ? Fe4 O5 Ba 102.91(12) . 7_556 ? Ba O5 Ba 106.52(10) . 7_556 ? Fe4 O6 Fe3 120.9(2) . . ? Fe4 O6 Fe1 117.20(14) . 5_565 ? Fe3 O6 Fe1 98.44(15) . 5_565 ? Fe4 O6 Fe1 117.20(14) . . ? Fe3 O6 Fe1 98.44(15) . . ? Fe1 O6 Fe1 100.76(18) 5_565 . ? _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 27.48 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 4.509 _refine_diff_density_min -0.887 _refine_diff_density_rms 0.340