data_strunzwat_anis _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common strunzite _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H28 Al Fe3.52 Mg0.02 Mn1.30 O32 P4 Zn0.16' _chemical_formula_weight 970.04 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' 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Al' 'Al' 0.0645 0.0514 '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' 'Zn' 'Zn' 0.2839 1.4301 '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' _symmetry_cell_setting ? _symmetry_space_group_name_H-M ? loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' _cell_length_a 10.2770(10) _cell_length_b 9.8260(10) _cell_length_c 7.2050(10) _cell_angle_alpha 90.077(4) _cell_angle_beta 98.865(4) _cell_angle_gamma 118.442(4) _cell_volume 629.77(12) _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 fibre _exptl_crystal_colour ? _exptl_crystal_size_max 0.08 mm _exptl_crystal_size_mid ? _exptl_crystal_size_min 0.003 mm _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 2.558 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 486 _exptl_absorpt_coefficient_mu 3.188 _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 0.71000 _diffrn_radiation_type Synchrotron _diffrn_radiation_source _diffrn_radiation_monochromator _diffrn_measurement_device_type phi scan _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 7372 _diffrn_reflns_av_R_equivalents 0.1706 _diffrn_reflns_av_sigmaI/netI 0.1307 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_theta_min 2.29 _diffrn_reflns_theta_max 25.00 _reflns_number_total 2024 _reflns_number_gt 1484 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _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^)+(0.0600P)^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 2024 _refine_ls_number_parameters 235 _refine_ls_number_restraints 20 _refine_ls_R_factor_all 0.0785 _refine_ls_R_factor_gt 0.0544 _refine_ls_wR_factor_ref 0.1425 _refine_ls_wR_factor_gt 0.1281 _refine_ls_goodness_of_fit_ref 0.892 _refine_ls_restrained_S_all 0.888 _refine_ls_shift/su_max 0.322 _refine_ls_shift/su_mean 0.015 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 Mn1 Mn 0.50018(13) 0.32893(13) 0.24966(18) 0.0181(4) Uani 1 1 d . . . Fe1 Fe 0.96937(13) 0.24395(13) 0.13836(17) 0.0117(5) Uani 0.723(12) 1 d P . . Al1 Al 0.96937(13) 0.24395(13) 0.13836(17) 0.0117(5) Uani 0.277(12) 1 d P . . Fe2 Fe 0.03012(14) 0.77407(13) 0.36181(18) 0.0130(5) Uani 0.716(11) 1 d P . . Al2 Al 0.03012(14) 0.77407(13) 0.36181(18) 0.0130(5) Uani 0.284(11) 1 d P . . P1 P 0.8132(2) 0.4666(2) 0.0584(3) 0.0124(5) Uani 1 1 d . . . P2 P 0.1869(2) 0.1527(2) 0.4415(3) 0.0129(5) Uani 1 1 d . . . O1 O 0.6474(6) 0.4022(7) 0.0635(8) 0.0249(13) Uani 1 1 d . . . O2 O 0.8417(6) 0.3304(6) 0.0214(8) 0.0226(13) Uani 1 1 d . . . O3 O 0.9097(6) 0.5559(6) 0.2471(7) 0.0164(12) Uani 1 1 d . . . O4 O 0.8496(6) 0.5706(6) 0.8944(7) 0.0189(12) Uani 1 1 d . . . O5 O 0.0901(6) 0.1456(6) 0.2512(7) 0.0164(12) Uani 1 1 d . . . O6 O 0.1564(6) -0.0122(6) 0.4777(8) 0.0205(13) Uani 1 1 d . . . O7 O 0.3515(6) 0.2515(6) 0.4379(8) 0.0241(13) Uani 1 1 d . . . O8 O 0.1529(6) 0.2226(6) 0.6036(8) 0.0189(12) Uani 1 1 d . . . OH1 O 0.9615(6) 0.3094(6) 0.3917(8) 0.0188(12) Uani 1 1 d D . . OH2 O 0.0384(6) 0.8474(6) 0.1084(8) 0.0204(13) Uani 1 1 d D . . OW1 O 0.3087(7) 0.2407(7) 0.0120(9) 0.0267(14) Uani 1 1 d D . . OW2 O 0.6922(7) 0.4330(6) 0.4882(9) 0.0246(13) Uani 1 1 d D . . OW3 O 0.4997(7) 0.5511(7) 0.2502(9) 0.0285(14) Uani 1 1 d D . . OW4 O 0.5032(11) 0.1024(9) 0.2504(15) 0.059(2) Uani 1 1 d D . . OW5 O 0.2317(7) 0.7766(7) 0.3361(9) 0.0267(14) Uani 1 1 d D . . OW6 O -0.2319(7) 0.0456(6) 0.1652(9) 0.0239(13) Uani 1 1 d D . . HOH1 H 0.946(12) 0.380(9) 0.384(15) 0.039(8) Uiso 1 1 d D . . HOH2 H 0.036(12) 0.927(7) 0.122(15) 0.039(8) Uiso 1 1 d D . . H1A H 0.311(12) 0.277(11) -0.091(8) 0.039(8) Uiso 1 1 d D . . H1B H 0.250(10) 0.250(12) 0.057(13) 0.039(8) Uiso 1 1 d D . . H2A H 0.677(11) 0.472(11) 0.577(11) 0.039(8) Uiso 1 1 d D . . H2B H 0.768(7) 0.490(9) 0.459(14) 0.039(8) Uiso 1 1 d D . . H3A H 0.554(9) 0.624(8) 0.329(11) 0.039(8) Uiso 1 1 d D . . H3B H 0.426(7) 0.507(10) 0.295(14) 0.039(8) Uiso 1 1 d D . . H4A H 0.492(12) 0.111(12) 0.140(6) 0.039(8) Uiso 1 1 d D . . H4B H 0.429(8) 0.038(10) 0.280(14) 0.039(8) Uiso 1 1 d D . . H5A H 0.213(12) 0.736(11) 0.229(7) 0.039(8) Uiso 1 1 d D . . H5B H 0.242(12) 0.714(10) 0.400(11) 0.039(8) Uiso 1 1 d D . . H6A H -0.195(12) 0.029(11) 0.260(8) 0.039(8) Uiso 1 1 d D . . H6B H -0.245(12) -0.027(9) 0.097(11) 0.039(8) Uiso 1 1 d 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 0.0147(6) 0.0164(6) 0.0235(7) -0.0006(5) 0.0010(4) 0.0085(5) Fe1 0.0128(7) 0.0091(6) 0.0141(8) -0.0031(4) -0.0037(5) 0.0077(5) Al1 0.0128(7) 0.0091(6) 0.0141(8) -0.0031(4) -0.0037(5) 0.0077(5) Fe2 0.0147(7) 0.0084(6) 0.0162(8) -0.0039(5) -0.0038(5) 0.0079(5) Al2 0.0147(7) 0.0084(6) 0.0162(8) -0.0039(5) -0.0038(5) 0.0079(5) P1 0.0124(9) 0.0082(8) 0.0169(11) -0.0021(7) -0.0012(7) 0.0062(7) P2 0.0130(10) 0.0097(9) 0.0162(12) -0.0013(7) -0.0032(7) 0.0073(7) O1 0.016(3) 0.035(3) 0.020(3) 0.000(2) 0.000(2) 0.009(3) O2 0.031(3) 0.020(3) 0.021(3) -0.007(2) -0.010(2) 0.019(3) O3 0.021(3) 0.015(2) 0.016(3) -0.002(2) 0.000(2) 0.012(2) O4 0.024(3) 0.015(3) 0.015(3) 0.001(2) -0.003(2) 0.010(2) O5 0.014(3) 0.015(2) 0.019(3) -0.002(2) -0.005(2) 0.009(2) O6 0.029(3) 0.019(3) 0.019(3) 0.001(2) -0.005(2) 0.019(2) O7 0.016(3) 0.029(3) 0.020(3) -0.004(2) -0.001(2) 0.006(3) O8 0.012(3) 0.017(3) 0.025(3) -0.004(2) -0.004(2) 0.007(2) OH1 0.025(3) 0.019(3) 0.020(3) -0.003(2) -0.004(2) 0.018(2) OH2 0.029(3) 0.010(2) 0.023(3) -0.005(2) -0.006(2) 0.013(2) OW1 0.026(3) 0.030(3) 0.030(4) -0.004(3) 0.001(3) 0.020(3) OW2 0.021(3) 0.018(3) 0.030(4) -0.001(2) 0.000(3) 0.007(2) OW3 0.035(4) 0.020(3) 0.028(4) -0.005(3) -0.007(3) 0.014(3) OW4 0.068(6) 0.028(4) 0.087(7) 0.000(4) 0.007(5) 0.029(4) OW5 0.030(3) 0.030(3) 0.028(4) -0.003(3) -0.002(3) 0.022(3) OW6 0.028(3) 0.018(3) 0.022(4) -0.003(2) -0.005(3) 0.012(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 Mn1 O1 2.049(6) . ? Mn1 O7 2.071(6) . ? Mn1 OW3 2.185(6) . ? Mn1 OW1 2.211(6) . ? Mn1 OW2 2.219(6) . ? Mn1 OW4 2.240(7) . ? Fe1 O4 1.936(5) 2_766 ? Fe1 OH2 1.964(5) 2_665 ? Fe1 OH1 1.961(5) . ? Fe1 O2 1.968(5) . ? Fe1 O5 1.992(5) 1_655 ? Fe1 OW6 2.097(6) 1_655 ? Fe2 O8 1.951(5) 2_566 ? Fe2 O6 1.964(5) 1_565 ? Fe2 OH1 1.964(6) 2_666 ? Fe2 OH2 1.963(6) . ? Fe2 O3 1.991(5) 1_455 ? Fe2 OW5 2.097(6) . ? P1 O1 1.516(6) . ? P1 O3 1.534(5) . ? P1 O2 1.532(5) . ? P1 O4 1.534(6) 1_554 ? P2 O7 1.501(6) . ? P2 O8 1.520(6) . ? P2 O6 1.528(5) . ? P2 O5 1.545(5) . ? O3 Al2 1.991(5) 1_655 ? O3 Fe2 1.991(5) 1_655 ? O4 P1 1.534(6) 1_556 ? O4 Fe1 1.936(5) 2_766 ? O4 Al1 1.936(5) 2_766 ? O5 Al1 1.992(5) 1_455 ? O5 Fe1 1.992(5) 1_455 ? O6 Al2 1.964(5) 1_545 ? O6 Fe2 1.964(5) 1_545 ? O8 Al2 1.951(5) 2_566 ? O8 Fe2 1.951(5) 2_566 ? OH1 Al2 1.964(6) 2_666 ? OH1 Fe2 1.964(6) 2_666 ? OH1 HOH1 0.79(4) . ? OH2 Al1 1.964(5) 2_665 ? OH2 Fe1 1.964(5) 2_665 ? OH2 HOH2 0.80(4) . ? OW1 H1A 0.82(4) . ? OW1 H1B 0.77(4) . ? OW2 H2A 0.82(4) . ? OW2 H2B 0.78(4) . ? OW3 H3A 0.82(4) . ? OW3 H3B 0.79(4) . ? OW4 H4A 0.79(4) . ? OW4 H4B 0.79(4) . ? OW5 H5A 0.82(4) . ? OW5 H5B 0.81(4) . ? OW6 Al1 2.097(6) 1_455 ? OW6 Fe1 2.097(6) 1_455 ? OW6 H6A 0.79(4) . ? OW6 H6B 0.81(4) . ? 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 O1 Mn1 O7 179.1(2) . . ? O1 Mn1 OW3 90.1(2) . . ? O7 Mn1 OW3 90.8(2) . . ? O1 Mn1 OW1 90.2(2) . . ? O7 Mn1 OW1 89.9(2) . . ? OW3 Mn1 OW1 88.1(2) . . ? O1 Mn1 OW2 89.9(2) . . ? O7 Mn1 OW2 90.1(2) . . ? OW3 Mn1 OW2 87.9(2) . . ? OW1 Mn1 OW2 176.0(2) . . ? O1 Mn1 OW4 89.6(3) . . ? O7 Mn1 OW4 89.5(3) . . ? OW3 Mn1 OW4 179.4(3) . . ? OW1 Mn1 OW4 92.4(3) . . ? OW2 Mn1 OW4 91.5(3) . . ? O4 Fe1 OH2 89.8(2) 2_766 2_665 ? O4 Fe1 OH1 96.7(2) 2_766 . ? OH2 Fe1 OH1 173.1(2) 2_665 . ? O4 Fe1 O2 91.7(2) 2_766 . ? OH2 Fe1 O2 90.8(2) 2_665 . ? OH1 Fe1 O2 91.4(2) . . ? O4 Fe1 O5 90.8(2) 2_766 1_655 ? OH2 Fe1 O5 87.6(2) 2_665 1_655 ? OH1 Fe1 O5 89.9(2) . 1_655 ? O2 Fe1 O5 177.0(2) . 1_655 ? O4 Fe1 OW6 177.6(2) 2_766 1_655 ? OH2 Fe1 OW6 89.4(2) 2_665 1_655 ? OH1 Fe1 OW6 84.2(2) . 1_655 ? O2 Fe1 OW6 86.1(2) . 1_655 ? O5 Fe1 OW6 91.4(2) 1_655 1_655 ? O8 Fe2 O6 91.7(2) 2_566 1_565 ? O8 Fe2 OH1 89.6(2) 2_566 2_666 ? O6 Fe2 OH1 91.2(2) 1_565 2_666 ? O8 Fe2 OH2 97.2(2) 2_566 . ? O6 Fe2 OH2 91.1(2) 1_565 . ? OH1 Fe2 OH2 172.8(2) 2_666 . ? O8 Fe2 O3 90.6(2) 2_566 1_455 ? O6 Fe2 O3 177.5(2) 1_565 1_455 ? OH1 Fe2 O3 87.9(2) 2_666 1_455 ? OH2 Fe2 O3 89.6(2) . 1_455 ? O8 Fe2 OW5 177.4(2) 2_566 . ? O6 Fe2 OW5 86.2(2) 1_565 . ? OH1 Fe2 OW5 89.0(2) 2_666 . ? OH2 Fe2 OW5 84.3(3) . . ? O3 Fe2 OW5 91.5(2) 1_455 . ? O1 P1 O3 110.9(3) . . ? O1 P1 O2 108.4(3) . . ? O3 P1 O2 108.7(3) . . ? O1 P1 O4 107.5(3) . 1_554 ? O3 P1 O4 111.9(3) . 1_554 ? O2 P1 O4 109.4(3) . 1_554 ? O7 P2 O8 106.6(3) . . ? O7 P2 O6 108.5(3) . . ? O8 P2 O6 110.0(3) . . ? O7 P2 O5 111.3(3) . . ? O8 P2 O5 112.0(3) . . ? O6 P2 O5 108.3(3) . . ? P1 O1 Mn1 140.8(4) . . ? P1 O2 Fe1 138.8(3) . . ? P1 O3 Al2 139.2(3) . 1_655 ? P1 O3 Fe2 139.2(3) . 1_655 ? Al2 O3 Fe2 0.00(9) 1_655 1_655 ? P1 O4 Fe1 131.4(3) 1_556 2_766 ? P1 O4 Al1 131.4(3) 1_556 2_766 ? Fe1 O4 Al1 0.00(10) 2_766 2_766 ? P2 O5 Al1 138.7(3) . 1_455 ? P2 O5 Fe1 138.7(3) . 1_455 ? Al1 O5 Fe1 0.00(5) 1_455 1_455 ? P2 O6 Al2 139.7(3) . 1_545 ? P2 O6 Fe2 139.7(3) . 1_545 ? Al2 O6 Fe2 0.00(11) 1_545 1_545 ? P2 O7 Mn1 140.5(4) . . ? P2 O8 Al2 131.0(3) . 2_566 ? P2 O8 Fe2 131.0(3) . 2_566 ? Al2 O8 Fe2 0.000(10) 2_566 2_566 ? Fe1 OH1 Al2 133.4(3) . 2_666 ? Fe1 OH1 Fe2 133.4(3) . 2_666 ? Al2 OH1 Fe2 0.00(7) 2_666 2_666 ? Fe1 OH1 HOH1 108(8) . . ? Al2 OH1 HOH1 118(8) 2_666 . ? Fe2 OH1 HOH1 118(8) 2_666 . ? Al1 OH2 Fe1 0.00(7) 2_665 2_665 ? Al1 OH2 Fe2 133.6(3) 2_665 . ? Fe1 OH2 Fe2 133.6(3) 2_665 . ? Al1 OH2 HOH2 123(7) 2_665 . ? Fe1 OH2 HOH2 123(7) 2_665 . ? Fe2 OH2 HOH2 103(7) . . ? Mn1 OW1 H1A 125(8) . . ? Mn1 OW1 H1B 101(8) . . ? H1A OW1 H1B 107(8) . . ? Mn1 OW2 H2A 115(7) . . ? Mn1 OW2 H2B 114(8) . . ? H2A OW2 H2B 111(8) . . ? Mn1 OW3 H3A 124(7) . . ? Mn1 OW3 H3B 85(8) . . ? H3A OW3 H3B 102(8) . . ? Mn1 OW4 H4A 80(8) . . ? Mn1 OW4 H4B 109(8) . . ? H4A OW4 H4B 112(9) . . ? Fe2 OW5 H5A 102(7) . . ? Fe2 OW5 H5B 110(8) . . ? H5A OW5 H5B 102(7) . . ? Al1 OW6 Fe1 0.00(13) 1_455 1_455 ? Al1 OW6 H6A 92(8) 1_455 . ? Fe1 OW6 H6A 92(8) 1_455 . ? Al1 OW6 H6B 111(8) 1_455 . ? Fe1 OW6 H6B 111(8) 1_455 . ? H6A OW6 H6B 100(7) . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A OH1 HOH1 O3 0.79(4) 2.14(6) 2.880(7) 156(10) . OH2 HOH2 O5 0.80(4) 2.12(6) 2.875(7) 158(10) 1_565 OW1 H1B O5 0.77(4) 2.19(6) 2.844(9) 142(9) . OW1 H1A OW3 0.82(4) 2.35(8) 2.992(10) 135(9) 2_665 OW2 H2B O3 0.78(4) 2.16(6) 2.846(9) 148(10) . OW2 H2A OW3 0.82(4) 2.28(6) 2.985(10) 144(9) 2_666 OW3 H3A O7 0.82(4) 1.90(5) 2.693(8) 162(10) 2_666 OW3 H3B OW2 0.79(4) 2.35(7) 2.985(10) 138(9) 2_666 OW4 H4A O1 0.79(4) 2.64(10) 3.026(11) 112(9) . OW5 H5A O2 0.82(4) 1.82(4) 2.636(8) 170(10) 2_665 OW5 H5B OW2 0.81(4) 1.98(5) 2.773(8) 164(11) 2_666 OW6 H6A O6 0.79(4) 1.89(5) 2.638(8) 158(10) 2_556 OW6 H6B OW1 0.81(4) 2.00(5) 2.781(8) 163(10) 2 _diffrn_measured_fraction_theta_max 0.907 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.907 _refine_diff_density_max 1.058 _refine_diff_density_min -0.678 _refine_diff_density_rms 0.171