data_allactite-Xray293K _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'H8 As2 Ca0.13 Mg0.12 Mn6.73 O16 Zn0.02' _chemical_formula_weight 792.97 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' 'Mn' 'Mn' 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'As' 'As' 0.0499 2.0058 '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' 'Zn' 'Zn' 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 'Ca' 'Ca' 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _space_group_crystal_system monoclinic _space_group_IT_number 14 _space_group_name_H-M_alt 'P 21/n' _space_group_name_Hall '-P 2yn' _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' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 5.52250(10) _cell_length_b 12.2760(3) _cell_length_c 10.1230(2) _cell_angle_alpha 90 _cell_angle_beta 95.6320(10) _cell_angle_gamma 90 _cell_volume 682.97(2) _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_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 3.856 _exptl_crystal_F_000 750 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.280 _exptl_crystal_size_mid 0.260 _exptl_crystal_size_min 0.250 _exptl_absorpt_coefficient_mu 11.010 _shelx_estimated_absorpt_T_min 0.149 _shelx_estimated_absorpt_T_max 0.169 _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_source ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 17817 _diffrn_reflns_av_unetI/netI 0.0153 _diffrn_reflns_av_R_equivalents 0.0205 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_theta_min 2.615 _diffrn_reflns_theta_max 40.068 _diffrn_reflns_theta_full 25.242 _diffrn_measured_fraction_theta_max 0.925 _diffrn_measured_fraction_theta_full 0.996 _diffrn_reflns_Laue_measured_fraction_max 0.925 _diffrn_reflns_Laue_measured_fraction_full 0.996 _diffrn_reflns_point_group_measured_fraction_max 0.925 _diffrn_reflns_point_group_measured_fraction_full 0.996 _reflns_number_total 3916 _reflns_number_gt 3632 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_max . _reflns_Friedel_fraction_full . _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-2013 (Sheldrick, 2013)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; ? ; _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^)+(0.0194P)^2^+0.2666P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens difmap _refine_ls_hydrogen_treatment refxyz _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0080(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3916 _refine_ls_number_parameters 131 _refine_ls_number_restraints 4 _refine_ls_R_factor_all 0.0195 _refine_ls_R_factor_gt 0.0173 _refine_ls_wR_factor_ref 0.0423 _refine_ls_wR_factor_gt 0.0417 _refine_ls_goodness_of_fit_ref 1.087 _refine_ls_restrained_S_all 1.092 _refine_ls_shift/su_max 0.003 _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_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 0.0000 0.0000 0.0000 0.01198(6) Uani 0.9792(14) 2 d S . . . . Mn2 Mn 0.26943(3) 0.18010(2) 0.20916(2) 0.01325(4) Uani 1 1 d . . . . . Mn3 Mn 0.25119(3) 0.43095(2) 0.99254(2) 0.01153(5) Uani 0.9857(11) 1 d . . . . . Mn4 Mn 0.24882(3) 0.21051(2) 0.50019(2) 0.01188(5) Uani 0.9789(10) 1 d . . . . . As As 0.03424(2) 0.57922(2) 0.70814(2) 0.00843(3) Uani 1 1 d . . . . . O1 O 0.44857(16) 0.30618(6) 0.11469(8) 0.01301(13) Uani 1 1 d D . . . . H1 H 0.512(3) 0.3450(14) 0.1886(15) 0.016 Uiso 1 1 d D U . . . O2 O 0.05926(15) 0.57025(6) 0.87826(8) 0.01133(12) Uani 1 1 d . . . . . O3 O 0.07435(16) 0.84594(7) 0.90412(8) 0.01427(13) Uani 1 1 d D . . . . H3 H 0.179(3) 0.8674(15) 0.8498(16) 0.017 Uiso 1 1 d D U . . . O4 O 0.91527(17) 0.70196(6) 0.66775(8) 0.01638(15) Uani 1 1 d . . . . . O5 O 0.07742(16) 0.06280(6) 0.38765(8) 0.01345(13) Uani 1 1 d D . . . . H5 H 0.029(3) 0.0252(14) 0.3160(15) 0.016 Uiso 1 1 d D U . . . O6 O 0.54268(16) 0.18377(6) 0.37529(8) 0.01337(13) Uani 1 1 d D . . . . H6 H 0.626(3) 0.2478(12) 0.3673(17) 0.016 Uiso 1 1 d D U . . . O7 O 0.85266(16) 0.47996(7) 0.63903(8) 0.01462(14) Uani 1 1 d . . . . . O8 O 0.32017(16) 0.57296(7) 0.66451(9) 0.01628(15) 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 0.01383(12) 0.01089(9) 0.01118(9) -0.00069(6) 0.00101(7) -0.00116(7) Mn2 0.01298(8) 0.01242(6) 0.01383(7) -0.00170(5) -0.00137(5) 0.00114(5) Mn3 0.00931(9) 0.01120(7) 0.01390(7) -0.00007(5) 0.00028(5) -0.00052(4) Mn4 0.01160(9) 0.01186(7) 0.01219(7) 0.00092(5) 0.00129(5) -0.00035(5) As 0.00802(5) 0.00823(4) 0.00895(4) -0.00013(3) 0.00034(3) 0.00000(3) O1 0.0129(4) 0.0133(3) 0.0128(3) 0.0006(2) 0.0014(2) -0.0001(2) O2 0.0116(3) 0.0128(3) 0.0094(3) 0.0006(2) 0.0001(2) 0.0003(2) O3 0.0130(4) 0.0139(3) 0.0157(3) 0.0012(2) 0.0007(3) 0.0011(2) O4 0.0232(4) 0.0112(3) 0.0143(3) 0.0018(2) -0.0002(3) 0.0059(3) O5 0.0124(4) 0.0118(3) 0.0160(3) -0.0006(2) 0.0006(3) -0.0003(2) O6 0.0112(3) 0.0130(3) 0.0155(3) 0.0029(2) -0.0007(3) -0.0012(2) O7 0.0157(4) 0.0126(3) 0.0147(3) 0.0004(2) -0.0027(3) -0.0050(2) O8 0.0096(4) 0.0236(4) 0.0160(3) -0.0046(3) 0.0030(3) -0.0007(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 O3 2.1830(8) 3_566 ? Mn1 O3 2.1830(8) 1_544 ? Mn1 O8 2.2106(8) 4_565 ? Mn1 O8 2.2106(8) 2_545 ? Mn1 O7 2.3014(8) 2_545 ? Mn1 O7 2.3014(8) 4_565 ? Mn2 O1 2.1152(8) . ? Mn2 O3 2.1435(9) 3_566 ? Mn2 O6 2.1469(8) . ? Mn2 O7 2.1541(8) 4_565 ? Mn2 O4 2.2223(8) 3_666 ? Mn2 Mn4 2.9829(2) . ? Mn3 O6 2.1094(8) 4_566 ? Mn3 O5 2.1805(9) 4_666 ? Mn3 O5 2.1821(8) 2_556 ? Mn3 O1 2.1906(8) 1_556 ? Mn3 O2 2.2561(8) 3_567 ? Mn3 O2 2.2684(8) . ? Mn3 Mn3 3.2199(3) 3_667 ? Mn4 O3 2.1143(8) 2_546 ? Mn4 O1 2.1242(8) 4_566 ? Mn4 O4 2.1362(8) 3_666 ? Mn4 O6 2.1777(9) . ? Mn4 O5 2.2957(8) . ? Mn4 O2 2.3121(8) 2_546 ? As O4 1.6783(8) 1_455 ? As O8 1.6826(9) . ? As O7 1.6859(8) 1_455 ? As O2 1.7176(8) . ? O1 Mn4 2.1241(8) 4_665 ? O1 Mn3 2.1906(8) 1_554 ? O1 H1 0.926(14) . ? O2 Mn3 2.2561(8) 3_567 ? O2 Mn4 2.3121(8) 2_556 ? O3 Mn4 2.1143(8) 2_556 ? O3 Mn2 2.1434(9) 3_566 ? O3 Mn1 2.1831(8) 1_566 ? O3 H3 0.876(14) . ? O4 As 1.6782(8) 1_655 ? O4 Mn4 2.1363(8) 3_666 ? O4 Mn2 2.2222(8) 3_666 ? O5 Mn3 2.1805(9) 4_565 ? O5 Mn3 2.1821(8) 2_546 ? O5 H5 0.878(14) . ? O6 Mn3 2.1094(8) 4_665 ? O6 H6 0.920(14) . ? O7 As 1.6859(8) 1_655 ? O7 Mn2 2.1542(8) 4_666 ? O7 Mn1 2.3014(8) 2 ? O8 Mn1 2.2106(8) 2 ? 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 Mn1 O3 180.00(4) 3_566 1_544 ? O3 Mn1 O8 84.15(3) 3_566 4_565 ? O3 Mn1 O8 95.85(3) 1_544 4_565 ? O3 Mn1 O8 95.85(3) 3_566 2_545 ? O3 Mn1 O8 84.15(3) 1_544 2_545 ? O8 Mn1 O8 180.00(4) 4_565 2_545 ? O3 Mn1 O7 100.35(3) 3_566 2_545 ? O3 Mn1 O7 79.65(3) 1_544 2_545 ? O8 Mn1 O7 90.09(3) 4_565 2_545 ? O8 Mn1 O7 89.91(3) 2_545 2_545 ? O3 Mn1 O7 79.65(3) 3_566 4_565 ? O3 Mn1 O7 100.35(3) 1_544 4_565 ? O8 Mn1 O7 89.91(3) 4_565 4_565 ? O8 Mn1 O7 90.09(3) 2_545 4_565 ? O7 Mn1 O7 180.00(5) 2_545 4_565 ? O1 Mn2 O3 107.23(3) . 3_566 ? O1 Mn2 O6 90.85(3) . . ? O3 Mn2 O6 160.01(3) 3_566 . ? O1 Mn2 O7 113.20(3) . 4_565 ? O3 Mn2 O7 83.92(3) 3_566 4_565 ? O6 Mn2 O7 96.95(3) . 4_565 ? O1 Mn2 O4 92.16(3) . 3_666 ? O3 Mn2 O4 88.05(3) 3_566 3_666 ? O6 Mn2 O4 82.71(3) . 3_666 ? O7 Mn2 O4 154.63(3) 4_565 3_666 ? O1 Mn2 Mn4 114.83(2) . . ? O3 Mn2 Mn4 115.43(2) 3_566 . ? O6 Mn2 Mn4 46.82(2) . . ? O7 Mn2 Mn4 118.02(2) 4_565 . ? O4 Mn2 Mn4 45.62(2) 3_666 . ? O6 Mn3 O5 100.43(3) 4_566 4_666 ? O6 Mn3 O5 172.31(3) 4_566 2_556 ? O5 Mn3 O5 84.86(3) 4_666 2_556 ? O6 Mn3 O1 93.71(3) 4_566 1_556 ? O5 Mn3 O1 84.86(3) 4_666 1_556 ? O5 Mn3 O1 92.31(3) 2_556 1_556 ? O6 Mn3 O2 85.29(3) 4_566 3_567 ? O5 Mn3 O2 173.56(3) 4_666 3_567 ? O5 Mn3 O2 89.74(3) 2_556 3_567 ? O1 Mn3 O2 91.87(3) 1_556 3_567 ? O6 Mn3 O2 90.82(3) 4_566 . ? O5 Mn3 O2 95.29(3) 4_666 . ? O5 Mn3 O2 83.09(3) 2_556 . ? O1 Mn3 O2 175.36(3) 1_556 . ? O2 Mn3 O2 87.53(3) 3_567 . ? O6 Mn3 Mn3 142.58(3) 4_566 3_667 ? O5 Mn3 Mn3 42.45(2) 4_666 3_667 ? O5 Mn3 Mn3 42.41(2) 2_556 3_667 ? O1 Mn3 Mn3 88.08(2) 1_556 3_667 ? O2 Mn3 Mn3 132.06(2) 3_567 3_667 ? O2 Mn3 Mn3 88.91(2) . 3_667 ? O3 Mn4 O1 100.14(3) 2_546 4_566 ? O3 Mn4 O4 96.31(3) 2_546 3_666 ? O1 Mn4 O4 100.94(3) 4_566 3_666 ? O3 Mn4 O6 92.72(3) 2_546 . ? O1 Mn4 O6 165.54(3) 4_566 . ? O4 Mn4 O6 84.02(3) 3_666 . ? O3 Mn4 O5 176.25(3) 2_546 . ? O1 Mn4 O5 83.61(3) 4_566 . ? O4 Mn4 O5 83.12(3) 3_666 . ? O6 Mn4 O5 83.53(3) . . ? O3 Mn4 O2 100.07(3) 2_546 2_546 ? O1 Mn4 O2 88.82(3) 4_566 2_546 ? O4 Mn4 O2 159.16(3) 3_666 2_546 ? O6 Mn4 O2 82.41(3) . 2_546 ? O5 Mn4 O2 79.69(3) . 2_546 ? O3 Mn4 Mn2 119.36(2) 2_546 . ? O1 Mn4 Mn2 129.37(2) 4_566 . ? O4 Mn4 Mn2 48.03(2) 3_666 . ? O6 Mn4 Mn2 45.96(2) . . ? O5 Mn4 Mn2 57.65(2) . . ? O2 Mn4 Mn2 111.87(2) 2_546 . ? O4 As O8 109.39(5) 1_455 . ? O4 As O7 110.19(4) 1_455 1_455 ? O8 As O7 113.17(4) . 1_455 ? O4 As O2 107.03(4) 1_455 . ? O8 As O2 105.96(4) . . ? O7 As O2 110.84(4) 1_455 . ? Mn2 O1 Mn4 126.94(4) . 4_665 ? Mn2 O1 Mn3 122.54(4) . 1_554 ? Mn4 O1 Mn3 97.54(3) 4_665 1_554 ? Mn2 O1 H1 99.7(11) . . ? Mn4 O1 H1 103.7(11) 4_665 . ? Mn3 O1 H1 102.9(11) 1_554 . ? As O2 Mn3 126.21(4) . 3_567 ? As O2 Mn3 123.18(4) . . ? Mn3 O2 Mn3 92.47(3) 3_567 . ? As O2 Mn4 118.25(4) . 2_556 ? Mn3 O2 Mn4 91.78(3) 3_567 2_556 ? Mn3 O2 Mn4 97.08(3) . 2_556 ? Mn4 O3 Mn2 118.22(4) 2_556 3_566 ? Mn4 O3 Mn1 125.18(4) 2_556 1_566 ? Mn2 O3 Mn1 99.89(3) 3_566 1_566 ? Mn4 O3 H3 102.8(12) 2_556 . ? Mn2 O3 H3 108.3(12) 3_566 . ? Mn1 O3 H3 100.5(12) 1_566 . ? As O4 Mn4 140.43(5) 1_655 3_666 ? As O4 Mn2 129.68(5) 1_655 3_666 ? Mn4 O4 Mn2 86.35(3) 3_666 3_666 ? Mn3 O5 Mn3 95.13(3) 4_565 2_546 ? Mn3 O5 Mn4 92.90(3) 4_565 . ? Mn3 O5 Mn4 100.07(3) 2_546 . ? Mn3 O5 H5 102.9(12) 4_565 . ? Mn3 O5 H5 98.5(12) 2_546 . ? Mn4 O5 H5 154.3(12) . . ? Mn3 O6 Mn2 136.86(4) 4_665 . ? Mn3 O6 Mn4 99.83(3) 4_665 . ? Mn2 O6 Mn4 87.21(3) . . ? Mn3 O6 H6 111.6(11) 4_665 . ? Mn2 O6 H6 105.6(11) . . ? Mn4 O6 H6 109.4(11) . . ? As O7 Mn2 131.30(5) 1_655 4_666 ? As O7 Mn1 127.57(4) 1_655 2 ? Mn2 O7 Mn1 95.96(3) 4_666 2 ? As O8 Mn1 135.95(5) . 2 ? _refine_diff_density_max 0.595 _refine_diff_density_min -0.547 _refine_diff_density_rms 0.112