XRD 12 ID = 10017

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data_IM-18_as-synthesized _chemical_formula_structural '|(C7N2H10)2.96F2.37|[Si36.57Ge11.43O96] ' _chemical_formula_sum 'Si 36.57 Ge 11.43 O 96 C 20.72 N 5.92 F 2.37 H 29.6' _cell_formula_units_Z 1 _cell_length_a 10.5089(5) _cell_length_b 14.9425(5) _cell_length_c 17.7775(7) _cell_angle_alpha 90 _cell_angle_beta 107.323(4) _cell_angle_gamma 90 _cell_volume 2664.96(19) _symmetry_space_group_name_H-M P121/m1 _symmetry_Int_Tables_number 11 _symmetry_cell_setting monoclinic _diffrn_ambient_temperature 295 _diffrn_measurement_device_type 'synchrotron' _pd_meas_number_of_points 9477 _pd_meas_2theta_range_min 2.000 _pd_meas_2theta_range_max 39.984 _pd_meas_2theta_range_inc 39.940 _pd_meas_wavelength 0.7294 _pd_proc_ls_prof_wR_factor 0.1173 _pd_proc_ls_prof_wR_expected 0.0013 _refine_ls_number_parameters 159 _refine_ls_number_restraints 160 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z ' '-x, y+1/2, -z ' 'x, -y+1/2, z ' '-x, -y, -z ' loop_ _atom_site_label _atom_site_type_symbol _atom_site_symmetry_multiplicity _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy _atom_site_B_iso_or_equiv Si1a Si 4 0.6012(3) 0.14579(16) 0.88806(14) 0.323(14) 0.87(5) Si1a Ge 4 0.6012(3) 0.14579(16) 0.88806(14) 0.177(14) 0.87(5) Si2a Si 4 0.6791(2) 0.14257(16) 0.06758(15) 0.367(14) 0.87(5) Si2a Ge 4 0.6791(2) 0.14257(16) 0.06758(15) 0.133(14) 0.87(5) Si3a Si 4 0.3026(2) 0.14911(15) 0.88255(13) 0.120(15) 0.87(5) Si3a Ge 4 0.3026(2) 0.14911(15) 0.88255(13) 0.380(15) 0.87(5) Si4a Si 4 0.8378(2) 0.02082(17) 0.20176(14) 0.5 0.87(5) Si5a Si 4 0.6399(2) 0.02289(17) 0.30398(14) 0.5 0.87(5) Si6a Si 4 0.6098(2) 0.14492(16) 0.43509(14) 0.429(15) 0.87(5) Si6a Ge 4 0.6098(2) 0.14492(16) 0.43509(14) 0.071(15) 0.87(5) Si7a Si 4 0.7012(2) 0.14801(16) 0.61555(13) 0.305(14) 0.87(5) Si7a Ge 4 0.7012(2) 0.14801(16) 0.61555(13) 0.195(14) 0.87(5) Si8a Si 4 0.4005(2) 0.14536(17) 0.60994(14) 0.216(15) 0.87(5) Si8a Ge 4 0.4005(2) 0.14536(17) 0.60994(14) 0.284(15) 0.87(5) Si9a Si 4 0.3220(2) 0.14223(16) 0.43247(14) 0.311(14) 0.87(5) Si9a Ge 4 0.3220(2) 0.14223(16) 0.43247(14) 0.189(14) 0.87(5) Si10a Si 4 0.1551(2) 0.02086(17) 0.29593(14) 0.5 0.87(5) Si11a Si 4 0.3481(2) 0.02243(17) 0.19257(13) 0.5 0.87(5) Si12a Si 4 0.3934(2) 0.14604(16) 0.06606(14) 0.5 0.87(5) O1a O 4 0.4460(3) 0.1267(3) 0.8734(2) 0.5 1.26(15) O2a O 2 0.6223(6) 0.25 0.8693(4) 0.5 1.26(15) O3a O 4 0.6800(4) 0.1236(3) 0.97854(16) 0.5 1.26(15) O4a O 2 0.6921(6) 0.25 0.0844(4) 0.5 1.26(15) O5a O 4 0.5409(3) 0.1071(3) 0.0778(2) 0.5 1.26(15) O6a O 4 0.8017(4) 0.0909(2) 0.1295(2) 0.5 1.26(15) O7a O 4 0.8020(4) 0.9221(2) 0.1670(2) 0.5 1.26(15) O8a O 4 0.7450(3) 0.0423(3) 0.25651(18) 0.5 1.26(15) O9a O 4 0.4919(3) 0.0466(3) 0.2506(2) 0.5 1.26(15) O10a O 4 0.6767(4) 0.0863(2) 0.38087(18) 0.5 1.26(15) O11a O 2 0.6007(7) 0.25 0.4085(4) 0.5 1.26(15) O12a O 4 0.4626(3) 0.1065(3) 0.4259(2) 0.5 1.26(15) O13a O 4 0.6996(4) 0.1366(3) 0.52550(16) 0.5 1.26(15) O14a O 4 0.8032(4) 0.0776(2) 0.6691(2) 0.5 1.26(15) O15a O 2 0.7431(7) 0.25 0.6451(4) 0.5 1.26(15) O16a O 4 0.5549(3) 0.1269(3) 0.6208(2) 0.5 1.26(15) O17a O 4 0.3527(4) 0.0813(2) 0.6700(2) 0.5 1.26(15) O18a O 2 0.3802(6) 0.25 0.6289(4) 0.5 1.26(15) O19a O 4 0.3154(4) 0.1226(3) 0.52045(16) 0.5 1.26(15) O20a O 2 0.3109(7) 0.25 0.4162(4) 0.5 1.26(15) O21a O 4 0.2008(4) 0.0917(2) 0.3683(2) 0.5 1.26(15) O22a O 4 -0.0052(3) 0.0273(3) 0.2526(3) 0.5 1.26(15) O23a O 4 0.2349(3) 0.0426(3) 0.23412(18) 0.5 1.26(15) O24a O 4 0.3452(4) 0.9179(2) 0.1691(2) 0.5 1.26(15) O25a O 4 0.3199(4) 0.0843(2) 0.11487(18) 0.5 1.26(15) O26a O 2 0.4017(7) 0.25 0.0964(4) 0.5 1.26(15) O27a O 4 0.3106(4) 0.1419(3) 0.97405(16) 0.5 1.26(15) O28a O 2 0.2587(7) 0.25 0.8507(4) 0.5 1.26(15) Si1b Si 4 1.1012(3) 0.14579(16) 0.88806(14) 0.323(14) 0.87(5) Si1b Ge 4 1.1012(3) 0.14579(16) 0.88806(14) 0.177(14) 0.87(5) Si2b Si 4 1.1791(2) 0.14257(16) 0.06758(15) 0.367(14) 0.87(5) Si2b Ge 4 1.1791(2) 0.14257(16) 0.06758(15) 0.133(14) 0.87(5) Si3b Si 4 0.8026(2) 0.14911(15) 0.88255(13) 0.120(15) 0.87(5) Si3b Ge 4 0.8026(2) 0.14911(15) 0.88255(13) 0.380(15) 0.87(5) Si4b Si 4 1.3378(2) 0.02082(17) 0.20176(14) 0.5 0.87(5) Si5b Si 4 1.1399(2) 0.02289(17) 0.30398(14) 0.5 0.87(5) Si6b Si 4 1.1098(2) 0.14492(16) 0.43509(14) 0.429(15) 0.87(5) Si6b Ge 4 1.1098(2) 0.14492(16) 0.43509(14) 0.071(15) 0.87(5) Si7b Si 4 1.2012(2) 0.14801(16) 0.61555(13) 0.305(14) 0.87(5) Si7b Ge 4 1.2012(2) 0.14801(16) 0.61555(13) 0.195(14) 0.87(5) Si8b Si 4 0.9005(2) 0.14536(17) 0.60994(14) 0.216(15) 0.87(5) Si8b Ge 4 0.9005(2) 0.14536(17) 0.60994(14) 0.284(15) 0.87(5) Si9b Si 4 0.8220(2) 0.14223(16) 0.43247(14) 0.311(14) 0.87(5) Si9b Ge 4 0.8220(2) 0.14223(16) 0.43247(14) 0.189(14) 0.87(5) Si10b Si 4 0.6551(2) 0.02086(17) 0.29593(14) 0.5 0.87(5) Si11b Si 4 0.8481(2) 0.02243(17) 0.19257(13) 0.5 0.87(5) Si12b Si 4 0.8934(2) 0.14604(16) 0.06606(14) 0.5 0.87(5) O1b O 4 0.9460(3) 0.1267(3) 0.8734(2) 0.5 1.26(15) O2b O 2 1.1223(6) 0.25 0.8693(4) 0.5 1.26(15) O3b O 4 1.1800(4) 0.1236(3) 0.97854(16) 0.5 1.26(15) O4b O 2 1.1921(6) 0.25 0.0844(4) 0.5 1.26(15) O5b O 4 1.0409(3) 0.1071(3) 0.0778(2) 0.5 1.26(15) O6b O 4 1.3017(4) 0.0909(2) 0.1295(2) 0.5 1.26(15) O7b O 4 1.3020(4) 0.9221(2) 0.1670(2) 0.5 1.26(15) O8b O 4 1.2450(3) 0.0423(3) 0.25651(18) 0.5 1.26(15) O9b O 4 0.9919(3) 0.0466(3) 0.2506(2) 0.5 1.26(15) O10b O 4 1.1767(4) 0.0863(2) 0.38087(18) 0.5 1.26(15) O11b O 2 1.1007(7) 0.25 0.4085(4) 0.5 1.26(15) O12b O 4 0.9626(3) 0.1065(3) 0.4259(2) 0.5 1.26(15) O13b O 4 1.1996(4) 0.1366(3) 0.52550(16) 0.5 1.26(15) O14b O 4 1.3032(4) 0.0776(2) 0.6691(2) 0.5 1.26(15) O15b O 2 1.2431(7) 0.25 0.6451(4) 0.5 1.26(15) O16b O 4 1.0549(3) 0.1269(3) 0.6208(2) 0.5 1.26(15) O17b O 4 0.8527(4) 0.0813(2) 0.6700(2) 0.5 1.26(15) O18b O 2 0.8802(6) 0.25 0.6289(4) 0.5 1.26(15) O19b O 4 0.8154(4) 0.1226(3) 0.52045(16) 0.5 1.26(15) O20b O 2 0.8109(7) 0.25 0.4162(4) 0.5 1.26(15) O21b O 4 0.7008(4) 0.0917(2) 0.3683(2) 0.5 1.26(15) O22b O 4 0.4948(3) 0.0273(3) 0.2526(3) 0.5 1.26(15) O23b O 4 0.7349(3) 0.0426(3) 0.23412(18) 0.5 1.26(15) O24b O 4 0.8452(4) 0.9179(2) 0.1691(2) 0.5 1.26(15) O25b O 4 0.8199(4) 0.0843(2) 0.11487(18) 0.5 1.26(15) O26b O 2 0.9017(7) 0.25 0.0964(4) 0.5 1.26(15) O27b O 4 0.8106(4) 0.1419(3) 0.97405(16) 0.5 1.26(15) O28b O 2 0.7587(7) 0.25 0.8507(4) 0.5 1.26(15) F1 F 2 0.50(2) 0.75 0.50(2) 0.297(7) 3 F2 F 2 0.50(2) 0.75 1.00(2) 0.297(7) 3 F3 F 2 1.00(2) 0.75 0.50(2) 0.297(7) 3 F4 F 2 1.00(2) 0.75 1.00(2) 0.297(7) 3 N11 N 2 0.9590(14) 0.25 0.39047(18) 0.370(3) 3.5 N12 N 2 1.040(2) 0.25 0.62743(16) 0.370(3) 3.5 C11 C 4 0.9727(8) 0.32937(17) 0.43016(14) 0.429(4) 3.5 C12 C 4 1.0009(9) 0.33152(17) 0.50820(15) 0.429(4) 3.5 C13 C 2 1.0133(8) 0.25 0.54952(15) 0.370(3) 3.5 C14 C 4 1.0709(9) 0.1668(3) 0.6685(2) 0.555(5) 3.5 N21 N 2 0.4590(14) 0.25 0.39047(18) 0.370(3) 3.5 N22 N 2 0.540(2) 0.25 0.62743(16) 0.370(3) 3.5 C21 C 4 0.4727(8) 0.32937(17) 0.43016(14) 0.429(4) 3.5 C22 C 4 0.5009(9) 0.33152(17) 0.50820(15) 0.429(4) 3.5 C23 C 2 0.5133(8) 0.25 0.54952(15) 0.370(3) 3.5 C24 C 4 0.5708(9) 0.1668(3) 0.6685(2) 0.555(5) 3.5 N31 N 2 -0.0410(14) 0.75 -0.10953(18) 0.370(3) 3.5 N32 N 2 0.040(2) 0.75 0.12743(16) 0.370(3) 3.5 C31 C 4 -0.0273(8) 0.82937(17) -0.06984(14) 0.429(4) 3.5 C32 C 4 0.0009(9) 0.83152(17) 0.00820(15) 0.429(4) 3.5 C33 C 2 0.0133(8) 0.75 0.04952(15) 0.370(3) 3.5 C34 C 4 0.0708(9) 0.6668(3) 0.1685(2) 0.555(5) 3.5 N41 N 2 -0.5410(14) 0.75 -0.10953(18) 0.370(3) 3.5 N42 N 2 -0.460(2) 0.75 0.12743(16) 0.370(3) 3.5 C41 C 4 -0.5273(8) 0.82937(17) -0.06984(14) 0.429(4) 3.5 C42 C 4 -0.4991(9) 0.83152(17) 0.00820(15) 0.429(4) 3.5 C43 C 2 -0.4867(8) 0.75 0.04952(15) 0.370(3) 3.5 C44 C 4 -0.4292(9) 0.6668(3) 0.1685(2) 0.555(5) 3.5