XRD 12 ID = 10010
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data_SSZ-53_as-synthesized
_chemical_formula_structural '|(C15N1)2.67|[Si61.8B2.1O128]'
_chemical_formula_sum 'Si 61.89 B 2.11 O 128 C 51.12 N 2.67'
_cell_formula_units_Z 1
_cell_length_a 4.99798(3)
_cell_length_b 33.7801(3)
_cell_length_c 21.0997(2)
_cell_angle_alpha 90
_cell_angle_beta 90.7745(9)
_cell_angle_gamma 90
_cell_volume 3561.99(5)
_symmetry_space_group_name_H-M C2/c
_symmetry_Int_Tables_number 15
_symmetry_cell_setting monoclinic
_diffrn_ambient_temperature 295
_diffrn_measurement_device_type 'synchrotron'
_pd_meas_number_of_points 13333
_pd_meas_2theta_range_min 2.000
_pd_meas_2theta_range_max 50.000
_pd_meas_2theta_range_inc 0.004
_pd_meas_wavelength 0.77492(1)
_pd_proc_ls_prof_R_factor 0.082
_pd_proc_ls_prof_wR_factor 0.088
_pd_proc_ls_prof_wR_expected 0.019
_refine_ls_number_parameters 190
_refine_ls_number_restraints 97
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z+1/2 '
'x, -y, z+1/2 '
'-x, -y, -z '
'x+1/2, y+1/2, z '
'-x+1/2, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, z+1/2 '
'-x+1/2, -y+1/2, -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
Si1 Si 8 0.5582(4) 0.61376(6) 0.50586(10) 1 0.716(13)
Si2 Si 8 0.0659(4) 0.56381(6) 0.52034(11) 1 0.716(13)
Si3 Si 8 0.5381(5) 0.69944(7) 0.99140(11) 0.850(5) 0.716(13)
Si3 B 8 0.5381(5) 0.69944(7) 0.99140(11) 0.150(5) 0.716(13)
Si4 Si 8 0.4402(4) 0.37911(6) 0.64415(10) 1 0.716(13)
Si5 Si 8 0.9440(4) 0.48989(6) 0.60250(11) 1 0.716(13)
Si6 Si 8 0.4488(4) 0.46749(6) 0.67893(11) 1 0.716(13)
Si7 Si 8 0.9374(4) 0.33166(6) 0.67829(10) 1 0.716(13)
Si8 Si 8 0.0438(4) 0.27907(7) 0.56558(11) 0.886(5) 0.716(13)
Si8 B 8 0.0438(4) 0.27907(7) 0.56558(11) 0.114(5) 0.716(13)
O1 O 8 0.3515(6) 0.29173(12) 0.55173(17) 1 1.25(3)
O2 O 8 0.4871(8) 0.38342(12) 0.56940(13) 1 1.25(3)
O3 O 8 0.4770(9) 0.34357(9) 0.46374(15) 1 1.25(3)
O4 O 4 0.5 0.51697(13) 0.25 1 1.25(3)
O5 O 8 1.0094(9) 0.53305(9) 0.57553(17) 1 1.25(3)
O6 O 8 0.3586(6) 0.58188(11) 0.53190(18) 1 1.25(3)
O7 O 8 0.8549(6) 0.59947(10) 0.5216(2) 1 1.25(3)
O8 O 8 0.1449(6) 0.47709(12) 0.65853(18) 1 1.25(3)
O9 O 8 0.6462(6) 0.49002(12) 0.63077(18) 1 1.25(3)
O10 O 4 0 0.68071(17) 0.25 1 1.25(3)
O11 O 8 0.9687(9) 0.29357(10) 0.63514(15) 1 1.25(3)
O12 O 8 0.6357(6) 0.34655(11) 0.67266(19) 1 1.25(3)
O13 O 8 0.1324(6) 0.36620(10) 0.6567(2) 1 1.25(3)
O14 O 8 0.5195(8) 0.73199(9) 0.56203(17) 1 1.25(3)
O15 O 8 0.9575(9) 0.45829(10) 0.54622(15) 1 1.25(3)
O16 O 8 0.5012(8) 0.42059(8) 0.82345(19) 1 1.25(3)
O17 O 8 0.1525(6) 0.29854(11) 0.98709(18) 1 1.25(3)
C11 C 8 1.2241(8) 0.19889(16) -0.28938(15) 0.195 3
C12 C 8 1.4581(8) 0.2180(2) -0.26795(16) 0.195 3
C13 C 8 1.5179(8) 0.2195(2) -0.20268(16) 0.195 3
C14 C 8 1.3623(7) 0.19802(17) -0.16034(16) 0.195 3
C15 C 8 1.1148(7) 0.18289(15) -0.18073(16) 0.195 3
C16 C 8 1.0612(6) 0.17915(10) -0.24576(11) 0.195 3
C17 C 8 0.8561(5) 0.14814(7) -0.26946(12) 0.1666667 3
C18 C 8 0.6299(8) 0.16895(11) -0.30778(17) 0.2216667 3
N19 N 8 0.5224(5) 0.20310(8) -0.27249(12) 0.1666667 3
C110 C 8 0.7289(10) 0.23397(16) -0.2656(3) 0.25 3
C111 C 8 0.2938(9) 0.21964(19) -0.3079(3) 0.25 3
C112 C 8 0.4356(13) 0.19036(19) -0.2091(2) 0.25 3
C113 C 8 0.9939(11) 0.11758(10) -0.31276(19) 0.2216667 3
C114 C 8 0.9343(16) 0.07587(10) -0.28641(19) 0.2216667 3
C115 C 8 0.8015(16) 0.08094(10) -0.22115(19) 0.2216667 3
C116 C 8 0.7413(10) 0.12547(10) -0.21199(18) 0.2216667 3
C21 C 8 0.7065(8) -0.11364(15) -0.81487(15) 0.195 3
C22 C 8 0.9316(9) -0.08944(17) -0.80703(16) 0.195 3
C23 C 8 1.0259(9) -0.08103(12) -0.74556(16) 0.195 3
C24 C 8 0.9486(10) -0.10487(13) -0.69453(16) 0.195 3
C25 C 8 0.7460(8) -0.13304(14) -0.70389(17) 0.195 3
C26 C 8 0.6083(6) -0.13462(10) -0.76268(13) 0.195 3
C27 C 8 0.3768(5) -0.16439(7) -0.77285(12) 0.1666667 3
C28 C 8 0.1066(7) -0.14167(12) -0.77977(19) 0.2216667 3
N29 N 8 0.0842(5) -0.11027(8) -0.73095(13) 0.1666667 3
C210 C 8 0.3023(10) -0.08128(16) -0.7376(3) 0.25 3
C211 C 8 -0.1741(9) -0.08967(18) -0.7378(3) 0.25 3
C212 C 8 0.1019(14) -0.12814(18) -0.6685(2) 0.25 3
C213 C 8 0.4244(13) -0.18852(10) -0.83413(16) 0.2216667 3
C214 C 8 0.442(3) -0.23273(10) -0.81613(17) 0.2216667 3
C215 C 8 0.416(3) -0.23601(10) -0.74337(17) 0.2216667 3
C216 C 8 0.3682(12) -0.19392(10) -0.71666(16) 0.2216667 3