data_barwoodite _audit_creation_method 'SHELXL-2016/6' _shelx_SHELXL_version_number '2016/6' _chemical_name_mineral 'barwoodite' _chemical_compound_source 'Granite Mountain, Arkansas' _chemical_formula_sum 'H3 Mn6 Nb0.92 O14 Si2' _chemical_formula_weight 698.32 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Nb' 'Nb' -2.0727 0.6215 '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' 'Si' 'Si' 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system trigonal _space_group_IT_number 143 _space_group_name_H-M_alt 'P 3' _space_group_name_Hall 'P 3' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' _cell_length_a 8.2139(10) _cell_length_b 8.2139(10) _cell_length_c 4.8117(4) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 120 _cell_volume 281.14(7) _cell_formula_units_Z 1 _cell_measurement_temperature 293(2) _exptl_crystal_density_diffrn 4.125 _exptl_crystal_F_000 331 _exptl_crystal_size_max 0.100 _exptl_crystal_size_mid 0.070 _exptl_crystal_size_min 0.030 _exptl_absorpt_coefficient_mu 7.722 _shelx_estimated_absorpt_T_min 0.512 _shelx_estimated_absorpt_T_max 0.801 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details Higashi2001 _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71075 _diffrn_radiation_type MoK\a _diffrn_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_reflns_number 1843 _diffrn_reflns_av_unetI/netI 0.0443 _diffrn_reflns_av_R_equivalents 0.0251 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_theta_min 5.116 _diffrn_reflns_theta_max 27.380 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.993 _diffrn_measured_fraction_theta_full 0.991 _diffrn_reflns_Laue_measured_fraction_max 0.993 _diffrn_reflns_Laue_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.993 _diffrn_reflns_point_group_measured_fraction_full 0.991 _reflns_number_total 856 _reflns_number_gt 746 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 1.000 _reflns_Friedel_fraction_max 0.993 _reflns_Friedel_fraction_full 0.991 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2016/6 (Sheldrick, 2016)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refined as a 2-component inversion twin. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0183P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens . _refine_ls_hydrogen_treatment undef _refine_ls_extinction_method 'SHELXL-2016/6 (Sheldrick 2016)' _refine_ls_extinction_coef 0.008(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.61(5) _chemical_absolute_configuration ? _refine_ls_number_reflns 856 _refine_ls_number_parameters 76 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0302 _refine_ls_R_factor_gt 0.0246 _refine_ls_wR_factor_ref 0.0486 _refine_ls_wR_factor_gt 0.0474 _refine_ls_goodness_of_fit_ref 1.028 _refine_ls_restrained_S_all 1.028 _refine_ls_shift/su_max 0.004 _refine_ls_shift/su_mean 0.001 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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mn1 Mn 0.58555(16) 0.89022(14) 0.000000 0.0116(3) Uani 1 1 d . . . . . Mn2 Mn 0.41500(16) 0.10951(14) 0.5001(3) 0.0115(3) Uani 1 1 d . . . . . Nb1 Nb 0.000000 0.000000 0.9657(5) 0.0090(8) Uani 0.446(5) 3 d S T . . . Nb2 Nb 0.000000 0.000000 0.4663(5) 0.0080(8) Uani 0.471(5) 3 d S T . . . Si1 Si 0.333333 0.666667 0.4377(7) 0.0085(7) Uani 1 3 d S T P . . Si2 Si 0.666667 0.333333 0.9366(7) 0.0093(7) Uani 1 3 d S T P . . O2 O 0.3708(6) 0.8653(6) 0.2976(10) 0.0106(9) Uani 1 1 d . . . . . O22 O 0.6295(6) 0.1344(7) 0.7983(10) 0.0111(9) Uani 1 1 d . . . . . O3 O 0.333333 0.666667 0.7706(15) 0.0094(17) Uani 1 3 d S T P . . O33 O 0.666667 0.333333 0.2711(15) 0.0092(16) Uani 1 3 d S T P . . OH1 O 0.7798(6) 0.8321(6) 0.7752(11) 0.0130(11) Uani 1 1 d . . . . . OH11 O 0.2209(6) 0.1676(6) 0.2751(11) 0.0123(11) 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 Mn1 0.0136(8) 0.0107(8) 0.0108(5) 0.0014(5) 0.0024(4) 0.0063(6) Mn2 0.0142(8) 0.0106(8) 0.0106(5) -0.0009(5) -0.0022(4) 0.0068(6) Nb1 0.0078(11) 0.0078(11) 0.0113(12) 0.000 0.000 0.0039(5) Nb2 0.0052(10) 0.0052(10) 0.0137(12) 0.000 0.000 0.0026(5) Si1 0.0094(11) 0.0094(11) 0.0066(15) 0.000 0.000 0.0047(6) Si2 0.0108(12) 0.0108(12) 0.0065(15) 0.000 0.000 0.0054(6) O2 0.012(2) 0.009(2) 0.013(2) 0.0010(18) 0.0008(16) 0.006(2) O22 0.012(2) 0.011(2) 0.011(2) -0.0010(18) -0.0019(16) 0.007(2) O3 0.012(3) 0.012(3) 0.004(4) 0.000 0.000 0.0059(14) O33 0.011(3) 0.011(3) 0.005(4) 0.000 0.000 0.0055(13) OH1 0.011(3) 0.013(3) 0.010(2) -0.0028(18) -0.0009(17) 0.003(2) OH11 0.011(3) 0.009(2) 0.015(2) 0.0038(18) 0.0037(17) 0.003(2) _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 Mn1 O22 2.091(5) 1_564 ? Mn1 OH1 2.169(4) 1_554 ? Mn1 O2 2.201(5) . ? Mn1 OH11 2.223(5) 2_665 ? Mn1 O3 2.253(4) 1_554 ? Mn1 O2 2.367(4) 3_565 ? Mn1 Si1 2.880(3) . ? Mn1 Nb1 3.0593(12) 1_664 ? Mn2 O2 2.092(5) 1_545 ? Mn2 OH11 2.168(4) . ? Mn2 O22 2.201(4) . ? Mn2 OH1 2.223(5) 2_655 ? Mn2 O33 2.251(4) . ? Mn2 O22 2.370(4) 3_665 ? Mn2 Si2 2.875(3) . ? Mn2 Nb2 3.0641(12) . ? Nb1 OH1 1.876(5) 1_445 ? Nb1 OH1 1.876(5) 3_565 ? Nb1 OH1 1.876(5) 2_655 ? Nb1 OH11 2.215(5) 1_556 ? Nb1 OH11 2.215(5) 2_556 ? Nb1 OH11 2.215(5) 3_556 ? Nb1 Nb2 2.403(3) . ? Nb1 Nb2 2.409(3) 1_556 ? Nb2 OH11 1.881(5) . ? Nb2 OH11 1.881(5) 3 ? Nb2 OH11 1.881(5) 2 ? Nb2 OH1 2.211(5) 3_565 ? Nb2 OH1 2.211(5) 2_655 ? Nb2 OH1 2.211(5) 1_445 ? Si1 O3 1.602(7) . ? Si1 O2 1.646(5) 2_665 ? Si1 O2 1.646(5) . ? Si1 O2 1.646(5) 3_565 ? Si2 O33 1.610(8) 1_556 ? Si2 O22 1.645(5) . ? Si2 O22 1.645(5) 2_655 ? Si2 O22 1.645(5) 3_665 ? 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 O22 Mn1 OH1 100.75(18) 1_564 1_554 ? O22 Mn1 O2 97.88(19) 1_564 . ? OH1 Mn1 O2 161.36(18) 1_554 . ? O22 Mn1 OH11 91.72(17) 1_564 2_665 ? OH1 Mn1 OH11 83.11(17) 1_554 2_665 ? O2 Mn1 OH11 96.64(19) . 2_665 ? O22 Mn1 O3 101.65(18) 1_564 1_554 ? OH1 Mn1 O3 93.10(16) 1_554 1_554 ? O2 Mn1 O3 82.84(17) . 1_554 ? OH11 Mn1 O3 166.57(15) 2_665 1_554 ? O22 Mn1 O2 167.04(16) 1_564 3_565 ? OH1 Mn1 O2 92.08(17) 1_554 3_565 ? O2 Mn1 O2 69.3(2) . 3_565 ? OH11 Mn1 O2 88.03(18) 2_665 3_565 ? O3 Mn1 O2 79.22(16) 1_554 3_565 ? O22 Mn1 Si1 132.47(13) 1_564 . ? OH1 Mn1 Si1 126.73(13) 1_554 . ? O2 Mn1 Si1 34.64(12) . . ? OH11 Mn1 Si1 95.59(14) 2_665 . ? O3 Mn1 Si1 76.32(16) 1_554 . ? O2 Mn1 Si1 34.85(11) 3_565 . ? O22 Mn1 Nb1 93.40(12) 1_564 1_664 ? OH1 Mn1 Nb1 37.39(13) 1_554 1_664 ? O2 Mn1 Nb1 141.67(13) . 1_664 ? OH11 Mn1 Nb1 46.31(13) 2_665 1_664 ? O3 Mn1 Nb1 130.38(10) 1_554 1_664 ? O2 Mn1 Nb1 95.77(12) 3_565 1_664 ? Si1 Mn1 Nb1 124.54(6) . 1_664 ? O2 Mn2 OH11 100.61(18) 1_545 . ? O2 Mn2 O22 98.04(19) 1_545 . ? OH11 Mn2 O22 161.34(18) . . ? O2 Mn2 OH1 92.01(17) 1_545 2_655 ? OH11 Mn2 OH1 82.94(16) . 2_655 ? O22 Mn2 OH1 96.68(19) . 2_655 ? O2 Mn2 O33 101.74(18) 1_545 . ? OH11 Mn2 O33 92.98(17) . . ? O22 Mn2 O33 82.97(17) . . ? OH1 Mn2 O33 166.17(16) 2_655 . ? O2 Mn2 O22 167.28(16) 1_545 3_665 ? OH11 Mn2 O22 91.97(18) . 3_665 ? O22 Mn2 O22 69.4(2) . 3_665 ? OH1 Mn2 O22 87.63(18) 2_655 3_665 ? O33 Mn2 O22 79.28(16) . 3_665 ? O2 Mn2 Si2 132.69(13) 1_545 . ? OH11 Mn2 Si2 126.64(13) . . ? O22 Mn2 Si2 34.71(13) . . ? OH1 Mn2 Si2 95.56(14) 2_655 . ? O33 Mn2 Si2 76.24(17) . . ? O22 Mn2 Si2 34.90(12) 3_665 . ? O2 Mn2 Nb2 93.41(12) 1_545 . ? OH11 Mn2 Nb2 37.41(13) . . ? O22 Mn2 Nb2 141.55(13) . . ? OH1 Mn2 Nb2 46.13(13) 2_655 . ? O33 Mn2 Nb2 130.27(10) . . ? O22 Mn2 Nb2 95.48(12) 3_665 . ? Si2 Mn2 Nb2 124.41(6) . . ? OH1 Nb1 OH1 98.2(2) 1_445 3_565 ? OH1 Nb1 OH1 98.2(2) 1_445 2_655 ? OH1 Nb1 OH1 98.2(2) 3_565 2_655 ? OH1 Nb1 OH11 167.0(2) 1_445 1_556 ? OH1 Nb1 OH11 90.44(18) 3_565 1_556 ? OH1 Nb1 OH11 90.2(2) 2_655 1_556 ? OH1 Nb1 OH11 90.44(18) 1_445 2_556 ? OH1 Nb1 OH11 90.2(2) 3_565 2_556 ? OH1 Nb1 OH11 167.0(2) 2_655 2_556 ? OH11 Nb1 OH11 79.77(19) 1_556 2_556 ? OH1 Nb1 OH11 90.2(2) 1_445 3_556 ? OH1 Nb1 OH11 167.0(2) 3_565 3_556 ? OH1 Nb1 OH11 90.44(18) 2_655 3_556 ? OH11 Nb1 OH11 79.77(19) 1_556 3_556 ? OH11 Nb1 OH11 79.77(19) 2_556 3_556 ? OH1 Nb1 Nb2 60.75(17) 1_445 . ? OH1 Nb1 Nb2 60.75(17) 3_565 . ? OH1 Nb1 Nb2 60.75(17) 2_655 . ? OH11 Nb1 Nb2 132.23(13) 1_556 . ? OH11 Nb1 Nb2 132.23(13) 2_556 . ? OH11 Nb1 Nb2 132.23(13) 3_556 . ? OH1 Nb1 Nb2 119.25(17) 1_445 1_556 ? OH1 Nb1 Nb2 119.25(17) 3_565 1_556 ? OH1 Nb1 Nb2 119.25(17) 2_655 1_556 ? OH11 Nb1 Nb2 47.77(13) 1_556 1_556 ? OH11 Nb1 Nb2 47.77(13) 2_556 1_556 ? OH11 Nb1 Nb2 47.77(13) 3_556 1_556 ? Nb2 Nb1 Nb2 180.0 . 1_556 ? OH1 Nb1 Mn1 142.74(17) 1_445 3_566 ? OH1 Nb1 Mn1 44.59(13) 3_565 3_566 ? OH1 Nb1 Mn1 89.73(13) 2_655 3_566 ? OH11 Nb1 Mn1 46.54(12) 1_556 3_566 ? OH11 Nb1 Mn1 89.26(11) 2_556 3_566 ? OH11 Nb1 Mn1 126.31(13) 3_556 3_566 ? Nb2 Nb1 Mn1 93.09(5) . 3_566 ? Nb2 Nb1 Mn1 86.91(5) 1_556 3_566 ? OH1 Nb1 Mn1 44.59(13) 1_445 1_446 ? OH1 Nb1 Mn1 89.73(13) 3_565 1_446 ? OH1 Nb1 Mn1 142.74(17) 2_655 1_446 ? OH11 Nb1 Mn1 126.31(13) 1_556 1_446 ? OH11 Nb1 Mn1 46.54(12) 2_556 1_446 ? OH11 Nb1 Mn1 89.26(11) 3_556 1_446 ? Nb2 Nb1 Mn1 93.09(5) . 1_446 ? Nb2 Nb1 Mn1 86.91(5) 1_556 1_446 ? Mn1 Nb1 Mn1 119.712(9) 3_566 1_446 ? OH1 Nb1 Mn1 89.73(13) 1_445 2_656 ? OH1 Nb1 Mn1 142.74(17) 3_565 2_656 ? OH1 Nb1 Mn1 44.59(13) 2_655 2_656 ? OH11 Nb1 Mn1 89.26(11) 1_556 2_656 ? OH11 Nb1 Mn1 126.31(13) 2_556 2_656 ? OH11 Nb1 Mn1 46.54(12) 3_556 2_656 ? Nb2 Nb1 Mn1 93.09(5) . 2_656 ? Nb2 Nb1 Mn1 86.91(5) 1_556 2_656 ? Mn1 Nb1 Mn1 119.712(9) 3_566 2_656 ? Mn1 Nb1 Mn1 119.712(9) 1_446 2_656 ? OH11 Nb2 OH11 98.1(2) . 3 ? OH11 Nb2 OH11 98.1(2) . 2 ? OH11 Nb2 OH11 98.1(2) 3 2 ? OH11 Nb2 OH1 90.5(2) . 3_565 ? OH11 Nb2 OH1 167.0(2) 3 3_565 ? OH11 Nb2 OH1 90.21(19) 2 3_565 ? OH11 Nb2 OH1 90.21(19) . 2_655 ? OH11 Nb2 OH1 90.5(2) 3 2_655 ? OH11 Nb2 OH1 167.0(2) 2 2_655 ? OH1 Nb2 OH1 79.76(19) 3_565 2_655 ? OH11 Nb2 OH1 167.0(2) . 1_445 ? OH11 Nb2 OH1 90.21(19) 3 1_445 ? OH11 Nb2 OH1 90.5(2) 2 1_445 ? OH1 Nb2 OH1 79.76(19) 3_565 1_445 ? OH1 Nb2 OH1 79.76(19) 2_655 1_445 ? OH11 Nb2 Nb1 119.29(17) . . ? OH11 Nb2 Nb1 119.29(17) 3 . ? OH11 Nb2 Nb1 119.29(17) 2 . ? OH1 Nb2 Nb1 47.76(12) 3_565 . ? OH1 Nb2 Nb1 47.76(12) 2_655 . ? OH1 Nb2 Nb1 47.76(12) 1_445 . ? OH11 Nb2 Nb1 60.71(17) . 1_554 ? OH11 Nb2 Nb1 60.71(17) 3 1_554 ? OH11 Nb2 Nb1 60.71(17) 2 1_554 ? OH1 Nb2 Nb1 132.24(12) 3_565 1_554 ? OH1 Nb2 Nb1 132.24(12) 2_655 1_554 ? OH1 Nb2 Nb1 132.24(12) 1_445 1_554 ? Nb1 Nb2 Nb1 180.0 . 1_554 ? OH11 Nb2 Mn2 44.46(14) . . ? OH11 Nb2 Mn2 89.86(13) 3 . ? OH11 Nb2 Mn2 142.56(17) 2 . ? OH1 Nb2 Mn2 89.52(11) 3_565 . ? OH1 Nb2 Mn2 46.45(12) 2_655 . ? OH1 Nb2 Mn2 126.20(13) 1_445 . ? Nb1 Nb2 Mn2 86.96(4) . . ? Nb1 Nb2 Mn2 93.04(4) 1_554 . ? OH11 Nb2 Mn2 142.55(17) . 3 ? OH11 Nb2 Mn2 44.46(14) 3 3 ? OH11 Nb2 Mn2 89.86(13) 2 3 ? OH1 Nb2 Mn2 126.20(13) 3_565 3 ? OH1 Nb2 Mn2 89.52(12) 2_655 3 ? OH1 Nb2 Mn2 46.45(12) 1_445 3 ? Nb1 Nb2 Mn2 86.96(4) . 3 ? Nb1 Nb2 Mn2 93.04(4) 1_554 3 ? Mn2 Nb2 Mn2 119.722(8) . 3 ? OH11 Nb2 Mn2 89.86(13) . 2 ? OH11 Nb2 Mn2 142.56(17) 3 2 ? OH11 Nb2 Mn2 44.46(14) 2 2 ? OH1 Nb2 Mn2 46.45(12) 3_565 2 ? OH1 Nb2 Mn2 126.20(13) 2_655 2 ? OH1 Nb2 Mn2 89.52(11) 1_445 2 ? Nb1 Nb2 Mn2 86.96(4) . 2 ? Nb1 Nb2 Mn2 93.04(4) 1_554 2 ? Mn2 Nb2 Mn2 119.722(8) . 2 ? Mn2 Nb2 Mn2 119.722(8) 3 2 ? O3 Si1 O2 114.2(2) . 2_665 ? O3 Si1 O2 114.2(2) . . ? O2 Si1 O2 104.4(2) 2_665 . ? O3 Si1 O2 114.2(2) . 3_565 ? O2 Si1 O2 104.4(2) 2_665 3_565 ? O2 Si1 O2 104.4(2) . 3_565 ? O3 Si1 Mn1 136.99(5) . . ? O2 Si1 Mn1 108.7(2) 2_665 . ? O2 Si1 Mn1 49.48(17) . . ? O2 Si1 Mn1 55.28(17) 3_565 . ? O3 Si1 Mn1 136.99(5) . 2_665 ? O2 Si1 Mn1 49.48(17) 2_665 2_665 ? O2 Si1 Mn1 55.28(17) . 2_665 ? O2 Si1 Mn1 108.7(2) 3_565 2_665 ? Mn1 Si1 Mn1 72.42(8) . 2_665 ? O3 Si1 Mn1 136.99(5) . 3_565 ? O2 Si1 Mn1 55.28(16) 2_665 3_565 ? O2 Si1 Mn1 108.7(2) . 3_565 ? O2 Si1 Mn1 49.48(17) 3_565 3_565 ? Mn1 Si1 Mn1 72.42(8) . 3_565 ? Mn1 Si1 Mn1 72.42(8) 2_665 3_565 ? O33 Si2 O22 113.9(2) 1_556 . ? O33 Si2 O22 113.9(2) 1_556 2_655 ? O22 Si2 O22 104.8(2) . 2_655 ? O33 Si2 O22 113.9(2) 1_556 3_665 ? O22 Si2 O22 104.8(2) . 3_665 ? O22 Si2 O22 104.8(2) 2_655 3_665 ? O33 Si2 Mn2 136.94(5) 1_556 . ? O22 Si2 Mn2 49.64(16) . . ? O22 Si2 Mn2 109.1(2) 2_655 . ? O22 Si2 Mn2 55.53(17) 3_665 . ? O33 Si2 Mn2 136.94(5) 1_556 2_655 ? O22 Si2 Mn2 55.53(17) . 2_655 ? O22 Si2 Mn2 49.64(16) 2_655 2_655 ? O22 Si2 Mn2 109.1(2) 3_665 2_655 ? Mn2 Si2 Mn2 72.50(8) . 2_655 ? O33 Si2 Mn2 136.94(5) 1_556 3_665 ? O22 Si2 Mn2 109.1(2) . 3_665 ? O22 Si2 Mn2 55.53(17) 2_655 3_665 ? O22 Si2 Mn2 49.64(17) 3_665 3_665 ? Mn2 Si2 Mn2 72.50(8) . 3_665 ? Mn2 Si2 Mn2 72.50(8) 2_655 3_665 ? Si1 O2 Mn2 128.1(3) . 1_565 ? Si1 O2 Mn1 95.9(2) . . ? Mn2 O2 Mn1 117.8(2) 1_565 . ? Si1 O2 Mn1 89.9(2) . 2_665 ? Mn2 O2 Mn1 121.27(19) 1_565 2_665 ? Mn1 O2 Mn1 96.23(19) . 2_665 ? Si2 O22 Mn1 128.5(3) . 1_546 ? Si2 O22 Mn2 95.7(2) . . ? Mn1 O22 Mn2 117.8(2) 1_546 . ? Si2 O22 Mn2 89.6(2) . 2_655 ? Mn1 O22 Mn2 121.4(2) 1_546 2_655 ? Mn2 O22 Mn2 96.03(18) . 2_655 ? Si1 O3 Mn1 119.33(16) . 2_666 ? Si1 O3 Mn1 119.33(16) . 1_556 ? Mn1 O3 Mn1 98.1(2) 2_666 1_556 ? Si1 O3 Mn1 119.33(16) . 3_566 ? Mn1 O3 Mn1 98.1(2) 2_666 3_566 ? Mn1 O3 Mn1 98.1(2) 1_556 3_566 ? Si2 O33 Mn2 119.30(17) 1_554 2_655 ? Si2 O33 Mn2 119.30(17) 1_554 3_665 ? Mn2 O33 Mn2 98.1(2) 2_655 3_665 ? Si2 O33 Mn2 119.30(17) 1_554 . ? Mn2 O33 Mn2 98.1(2) 2_655 . ? Mn2 O33 Mn2 98.1(2) 3_665 . ? Nb1 OH1 Mn1 98.0(2) 1_665 1_556 ? Nb1 OH1 Nb2 71.49(16) 1_665 1_665 ? Mn1 OH1 Nb2 131.3(2) 1_556 1_665 ? Nb1 OH1 Mn2 135.2(2) 1_665 3_665 ? Mn1 OH1 Mn2 124.57(19) 1_556 3_665 ? Nb2 OH1 Mn2 87.43(18) 1_665 3_665 ? Nb2 OH11 Mn2 98.1(2) . . ? Nb2 OH11 Nb1 71.52(16) . 1_554 ? Mn2 OH11 Nb1 131.5(2) . 1_554 ? Nb2 OH11 Mn1 134.7(2) . 3_565 ? Mn2 OH11 Mn1 124.87(19) . 3_565 ? Nb1 OH11 Mn1 87.14(18) 1_554 3_565 ? _refine_diff_density_max 0.869 _refine_diff_density_min -0.431 _refine_diff_density_rms 0.156 _shelx_res_file ; TITL barwoodite barwood.res created by SHELXL-2016/6 at 21:02:07 on 05-Apr-2017 CELL 0.71075 8.21386 8.21386 4.81174 90.00000 90.00000 120.00000 ZERR 1 0.00099 0.00099 0.00035 0.00000 0.00000 0.00000 LATT -1 SYMM -Y, +X-Y, +Z SYMM -X+Y, -X, +Z SFAC MN NB O SI H UNIT 6 0.92 14 2 3 L.S. 5 omit 0 0 -1 omit 0 0 1 omit -5 10 2 FMAP 2 PLAN 40 HTAB BOND $H ACTA TWIN SIZE 0.100 0.070 0.030 WGHT 0.018300 EXTI 0.007829 BASF 0.60786 FVAR 0.76273 MN1 1 0.585547 0.890220 10.000000 11.00000 0.01358 0.01065 = 0.01082 0.00135 0.00237 0.00629 MN2 1 0.414998 0.109505 0.500082 11.00000 0.01421 0.01058 = 0.01061 -0.00090 -0.00219 0.00678 NB1 2 0.000000 0.000000 0.965746 0.14865 0.00779 0.00779 = 0.01128 0.00000 0.00000 0.00389 NB2 2 0.000000 0.000000 0.466338 0.15696 0.00520 0.00520 = 0.01375 0.00000 0.00000 0.00260 SI1 4 0.333333 0.666667 0.437666 10.33333 0.00939 0.00939 = 0.00664 0.00000 0.00000 0.00469 SI2 4 0.666667 0.333333 0.936606 10.33333 0.01076 0.01076 = 0.00651 0.00000 0.00000 0.00538 O2 3 0.370784 0.865298 0.297641 11.00000 0.01155 0.00865 = 0.01319 0.00101 0.00081 0.00628 O22 3 0.629519 0.134442 0.798336 11.00000 0.01219 0.01118 = 0.01110 -0.00098 -0.00186 0.00675 O3 3 0.333333 0.666667 0.770602 10.33333 0.01182 0.01182 = 0.00446 0.00000 0.00000 0.00591 O33 3 0.666667 0.333333 0.271137 10.33333 0.01105 0.01105 = 0.00541 0.00000 0.00000 0.00552 OH1 3 0.779765 0.832094 0.775242 11.00000 0.01124 0.01273 = 0.01048 -0.00281 -0.00089 0.00259 OH11 3 0.220948 0.167554 0.275147 11.00000 0.01084 0.00923 = 0.01455 0.00383 0.00369 0.00337 HKLF 4 REM barwoodite REM R1 = 0.0246 for 746 Fo > 4sig(Fo) and 0.0302 for all 856 data REM 76 parameters refined using 0 restraints END WGHT 0.0183 0.0000 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.869, deepest hole -0.431, 1-sigma level 0.156 Q1 1 0.0000 0.0000 1.1172 10.33333 0.05 0.87 Q2 1 0.0000 0.0000 0.6250 10.33333 0.05 0.86 Q3 1 0.4241 0.1127 0.3255 11.00000 0.05 0.74 Q4 1 0.5847 0.8874 0.1842 11.00000 0.05 0.73 Q5 1 0.0000 0.0000 0.2694 10.33333 0.05 0.71 Q6 1 0.5690 0.8770 -0.1733 11.00000 0.05 0.67 Q7 1 0.4159 0.1210 0.6789 11.00000 0.05 0.67 Q8 1 0.5666 0.8681 0.3821 11.00000 0.05 0.65 Q9 1 0.4341 0.1200 0.0986 11.00000 0.05 0.65 Q10 1 0.4175 0.1186 0.8716 11.00000 0.05 0.61 Q11 1 0.5632 0.8593 0.5940 11.00000 0.05 0.57 Q12 1 0.3333 0.6667 0.1409 10.33333 0.05 0.55 Q13 1 0.4260 0.1940 0.4971 11.00000 0.05 0.47 Q14 1 0.6667 0.3333 0.6128 10.33333 0.05 0.45 Q15 1 0.5745 0.7968 0.0095 11.00000 0.05 0.44 Q16 1 0.3333 0.6667 0.6283 10.33333 0.05 0.42 Q17 1 0.2569 0.1879 0.1444 11.00000 0.05 0.41 Q18 1 0.6667 0.3333 0.1334 10.33333 0.05 0.38 Q19 1 0.2837 0.3507 0.5219 11.00000 0.05 0.37 Q20 1 0.6222 0.1433 0.6054 11.00000 0.05 0.37 Q21 1 0.7608 0.7982 0.6642 11.00000 0.05 0.34 Q22 1 0.6667 0.3333 0.7277 10.33333 0.05 0.34 Q23 1 0.3822 0.8507 0.1374 11.00000 0.05 0.32 Q24 1 0.7832 0.8073 0.9297 11.00000 0.05 0.30 Q25 1 0.4014 0.9355 0.1008 11.00000 0.05 0.28 Q26 1 0.2806 0.2302 0.3460 11.00000 0.05 0.26 Q27 1 0.1991 0.1793 0.4438 11.00000 0.05 0.25 Q28 1 0.3503 0.1253 0.1850 11.00000 0.05 0.24 Q29 1 0.3577 0.1516 0.3059 11.00000 0.05 0.24 Q30 1 0.5422 0.0054 0.6659 11.00000 0.05 0.23 Q31 1 0.7683 1.0101 0.8354 11.00000 0.05 0.23 Q32 1 0.7800 0.8611 0.6052 11.00000 0.05 0.23 Q33 1 0.0690 0.2539 0.3561 11.00000 0.05 0.21 Q34 1 0.5899 0.6727 0.8448 11.00000 0.05 0.21 Q35 1 -0.0429 0.1007 0.4702 11.00000 0.05 0.21 Q36 1 0.5779 0.0684 0.3741 11.00000 0.05 0.19 Q37 1 0.2302 0.2149 0.6082 11.00000 0.05 0.19 Q38 1 0.6898 0.8345 0.8577 11.00000 0.05 0.19 Q39 1 0.3862 -0.0497 0.5212 11.00000 0.05 0.19 Q40 1 0.5240 0.2513 1.0963 11.00000 0.05 0.18 ; _shelx_res_checksum 75958 _shelx_hkl_file ; 0 0 -1 47.99 3.03 0 0 1 33.74 2.95 1 -1 1 426.93 11.95 -1 0 1 433.70 9.60 0 1 1 439.11 10.34 -1 1 -1 413.55 9.39 0 -1 -1 430.74 9.97 1 0 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