XRD 12 ID = 10013
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data_SSZ-58_as-synthesized
_chemical_formula_structural '|(C16N1)2|[Si72.1B1.9O140]'
_chemical_formula_sum 'Si 72.12 B 1.88 O 182 C 42.58 N 2'
_cell_formula_units_Z 1
_cell_length_a 25.1484(2)
_cell_length_b 12.51857(13)
_cell_length_c 12.86784(13)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 4051.07(7)
_symmetry_space_group_name_H-M Pmma
_symmetry_Int_Tables_number 51
_symmetry_cell_setting orthorhombic
_diffrn_ambient_temperature 295
_diffrn_measurement_device_type 'synchrotron'
_pd_meas_number_of_points 11805
_pd_meas_2theta_range_min 2.500
_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 0.109
_pd_proc_ls_prof_wR_factor 0.115
_pd_proc_ls_prof_wR_expected 0.011
_refine_ls_number_parameters 167
_refine_ls_number_restraints 146
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z '
'-x+1/2, -y, z '
'-x+1/2, y, z '
'x, -y, z '
'-x, -y, -z '
'x+1/2, -y, -z '
'x+1/2, 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
Si1 Si 8 0.13432(9) 0.19068(19) 0.3471(2) 1 1.16(2)
Si2 Si 8 0.15044(10) 0.1221(2) 0.11784(19) 0.917(6) 1.16(2)
Si2 B 8 0.15044(10) 0.1221(2) 0.11784(19) 0.083(6) 1.16(2)
Si3 Si 8 0.08039(9) 0.1945(2) 0.74119(18) 1 1.16(2)
Si4 Si 8 0.15556(10) 0.37663(19) 0.68461(19) 1 1.16(2)
Si5 Si 4 0.18955(11) 0 0.4588(2) 1 1.16(2)
Si6 Si 4 0.15267(11) 0 0.6891(2) 1 1.16(2)
Si7 Si 8 0.01823(10) 0.12425(19) 0.38221(19) 0.906(6) 1.16(2)
Si7 B 8 0.01823(10) 0.12425(19) 0.38221(19) 0.094(6) 1.16(2)
Si8 Si 8 0.18938(10) 0.37499(19) 0.45291(19) 0.942(6) 1.16(2)
Si8 B 8 0.18938(10) 0.37499(19) 0.45291(19) 0.058(6) 1.16(2)
Si9 Si 4 0.25 0.1927(2) 0.9955(2) 1 1.16(2)
Si10 Si 2 0.25 0 0.8424(2) 1 1.16(2)
Si11 Si 8 0.05812(9) 0.1225(2) 0.9626(2) 1 1.16(2)
Si12 Si 4 0.25 0.3757(2) 0.8365(2) 1 1.16(2)
O1 O 8 0.16440(14) 0.1055(2) 0.4113(3) 1 2.56(5)
O2 O 8 0.07325(12) 0.1790(4) 0.3684(4) 1 2.56(5)
O3 O 8 0.15285(17) 0.3064(3) 0.3787(3) 1 2.56(5)
O4 O 8 0.14463(19) 0.1712(4) 0.2296(2) 1 2.56(5)
O5 O 8 0.19859(11) 0.1796(3) 0.0650(3) 1 2.56(5)
O6 O 4 0.1618(3) 0 0.1253(6) 1 2.56(5)
O7 O 8 0.09799(14) 0.1436(4) 0.0543(3) 1 2.56(5)
O8 O 8 0.07771(19) 0.1889(3) 0.8641(3) 1 2.56(5)
O9 O 8 0.02339(14) 0.1787(4) 0.6921(3) 1 2.56(5)
O10 O 8 0.11764(12) 0.1039(2) 0.7014(3) 1 2.56(5)
O11 O 8 0.10273(14) 0.3085(3) 0.7074(4) 1 2.56(5)
O12 O 4 0.1422(3) 0.5 0.6899(6) 1 2.56(5)
O13 O 8 0.17840(18) 0.3448(4) 0.5720(2) 1 2.56(5)
O14 O 8 0.19822(11) 0.3465(3) 0.7706(2) 1 2.56(5)
O15 O 4 0.17997(19) 0 0.5797(2) 1 2.56(5)
O16 O 2 0.25 0 0.4343(6) 1 2.56(5)
O17 O 4 0.19804(11) 0 0.7728(2) 1 2.56(5)
O18 O 4 0 0.1409(6) 0.5 1 2.56(5)
O19 O 4 0.0243(3) 0 0.3544(5) 1 2.56(5)
O20 O 4 0.25 0.3483(5) 0.4273(5) 1 2.56(5)
O21 O 4 0.1787(3) 0.5 0.4345(5) 1 2.56(5)
O22 O 4 0.25 0.3079(3) 0.9413(3) 1 2.56(5)
O23 O 4 0.25 0.1025(2) 0.9124(2) 1 2.56(5)
O24 O 4 0 0.1604(5) 0 1 2.56(5)
O25 O 4 0.0576(3) 0 0.9335(5) 1 2.56(5)
O26 O 2 0.25 0.5 0.8650(6) 1 2.56(5)
Wo1 O-2 8 0.4715(8) 0.487(5) 0.502(2) 0.25 2
N1 N 8 0.51582(10) -0.5067(2) 0.9117(2) 0.25 3
C1 C 8 0.56375(14) -0.5680(3) 0.9411(4) 0.3325 3
C2 C 8 0.61269(15) -0.4950(3) 0.9288(7) 0.3325 3
C3 C 8 0.66336(17) -0.5616(5) 0.9423(3) 0.3325 3
C4 C 8 0.6834(3) -0.5967(10) 0.8348(4) 0.375 3
C5 C 8 0.47608(12) -0.5083(3) 0.9974(2) 0.2925 3
C6 C 8 0.43855(15) -0.6044(3) 0.9837(5) 0.3325 3
C7 C 8 0.38142(16) -0.5636(3) 0.9687(6) 0.3325 3
C8 C 8 0.3767(3) -0.4500(3) 1.0145(3) 0.3325 3
C9 C 8 0.37055(16) -0.4564(4) 1.1337(3) 0.3325 3
C10 C 8 0.42280(16) -0.4225(3) 1.1861(5) 0.3325 3
C11 C 8 0.46075(17) -0.5195(4) 1.1933(4) 0.3325 3
C12 C 8 0.50371(14) -0.5141(6) 1.1057(3) 0.3325 3
C13 C 8 0.5318(2) -0.3949(3) 0.8878(3) 0.3325 3
C14 C 8 0.5362(4) -0.3854(3) 0.7684(3) 0.3325 3
C15 C 8 0.5110(3) -0.4864(3) 0.7224(3) 0.3325 3
C16 C 8 0.4922(2) -0.5539(3) 0.8160(3) 0.3325 3