XRD 12 ID = 10012
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data_SSZ-56_as-synthesized
_chemical_formula_structural '|(C14N1)1.67|[Si55.1B0.9O112]'
_chemical_formula_sum 'Si 55.12 B 0.88 O 112 C 37.30 N 1.67'
_cell_formula_units_Z 1
_cell_length_a 13.93867(16)
_cell_length_b 19.91219(17)
_cell_length_c 12.32845(11)
_cell_angle_alpha 90
_cell_angle_beta 106.6953(4)
_cell_angle_gamma 90
_cell_volume 3277.51(5)
_symmetry_space_group_name_H-M P21/m
_symmetry_Int_Tables_number 11
_symmetry_cell_setting monoclinic
_diffrn_ambient_temperature 295
_diffrn_measurement_device_type 'synchrotron'
_pd_meas_number_of_points 13310
_pd_meas_2theta_range_min 2.100
_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 0.102
_pd_proc_ls_prof_wR_factor 0.103
_pd_proc_ls_prof_wR_expected 0.014
_refine_ls_number_parameters 193
_refine_ls_number_restraints 171
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
Si1 Si 4 0.4138(2) 0.17463(14) 0.6397(2) 1 1.112(17)
Si2 Si 4 0.2885(2) 0.12811(13) 0.3974(2) 1 1.112(17)
Si3 Si 4 0.2770(2) 0.12727(13) 0.7891(2) 1 1.112(17)
Si4 Si 4 0.4116(2) 0.56739(14) 0.6409(2) 1 1.112(17)
Si5 Si 4 0.4282(2) 0.17091(14) 0.2636(2) 0.908(7) 1.112(17)
Si5 B 4 0.4282(2) 0.17091(14) 0.2636(2) 0.092(7) 1.112(17)
Si6 Si 4 0.4388(2) 0.55607(15) 0.2777(2) 1 1.112(17)
Si7 Si 4 0.4303(2) 0.17147(15) 0.0085(2) 1 1.112(17)
Si8 Si 4 0.0715(2) 0.17324(15) 0.6493(2) 0.873(7) 1.112(17)
Si8 B 4 0.0715(2) 0.17324(15) 0.6493(2) 0.127(7) 1.112(17)
Si9 Si 4 0.0782(2) 0.17308(14) 0.4041(2) 1 1.112(17)
Si10 Si 4 0.2787(2) 0.53225(13) 0.7962(2) 1 1.112(17)
Si11 Si 4 0.2861(2) 0.53134(13) 0.4037(2) 1 1.112(17)
Si12 Si 4 0.42827(19) 0.55820(15) 0.0185(2) 1 1.112(17)
Si13 Si 4 0.0712(2) 0.56197(15) 0.6502(2) 1 1.112(17)
Si14 Si 4 0.0757(2) 0.56147(14) 0.3996(2) 1 1.112(17)
O1 O 4 0.5091(3) 0.12683(19) 0.6794(5) 1 1.26(4)
O2 O 4 0.3578(4) 0.1650(2) 0.5081(3) 1 1.26(4)
O3 O 2 0.4519(5) 0.25 0.6638(7) 1 1.26(4)
O4 O 4 0.3352(3) 0.1581(3) 0.7069(3) 1 1.26(4)
O5 O 4 0.1756(2) 0.1547(3) 0.3670(4) 1 1.26(4)
O6 O 4 0.2907(4) 0.04837(17) 0.4225(4) 1 1.26(4)
O7 O 4 0.3307(3) 0.1434(3) 0.2919(3) 1 1.26(4)
O8 O 4 0.1639(3) 0.1542(3) 0.7558(4) 1 1.26(4)
O9 O 4 0.3311(3) 0.1487(3) 0.9158(3) 1 1.26(4)
O10 O 4 0.2795(4) 0.04742(16) 0.7807(4) 1 1.26(4)
O11 O 4 0.4753(3) 0.6340(2) 0.6585(4) 1 1.26(4)
O12 O 4 0.3445(3) 0.5672(3) 0.7252(3) 1 1.26(4)
O13 O 4 0.4861(3) 0.50393(19) 0.6622(4) 1 1.26(4)
O14 O 4 0.3399(4) 0.5681(3) 0.5170(3) 1 1.26(4)
O15 O 2 0.4408(6) 0.25 0.2900(6) 1 1.26(4)
O16 O 4 0.4168(4) 0.1570(3) 0.1319(3) 1 1.26(4)
O17 O 4 0.3374(3) 0.5510(3) 0.3096(3) 1 1.26(4)
O18 O 4 0.4132(4) 0.5510(3) 0.1424(3) 1 1.26(4)
O19 O 2 0.4509(5) 0.25 0.9944(7) 1 1.26(4)
O20 O 4 0.5233(3) 0.1296(2) 0.9930(4) 1 1.26(4)
O21 O 4 0.1025(4) 0.1593(3) 0.5369(3) 1 1.26(4)
O22 O 4 0.9762(3) 0.1299(2) 0.6502(4) 1 1.26(4)
O23 O 2 0.0424(5) 0.25 0.6548(7) 1 1.26(4)
O24 O 2 0.05 0.25 0.3765(7) 1 1.26(4)
O25 O 4 0.9866(3) 0.1283(2) 0.3378(4) 1 1.26(4)
O26 O 4 0.1666(3) 0.5583(3) 0.7554(4) 1 1.26(4)
O27 O 4 0.3229(3) 0.5512(3) 0.9258(3) 1 1.26(4)
O28 O 4 0.1737(2) 0.5543(3) 0.3621(4) 1 1.26(4)
O29 O 2 0.5 0.5 0 1 1.26(4)
O30 O 4 0.9986(3) 0.49947(19) 0.6506(4) 1 1.26(4)
O31 O 4 0.1046(3) 0.5630(3) 0.5358(3) 1 1.26(4)
N1 N 4 0.88122(19) 0.22947(14) 0.9611(2) 0.415 5
C1 C 4 0.9531(2) 0.17496(15) 0.9483(4) 0.585 5
C2 C 4 0.9083(3) 0.1040(2) 0.9573(7) 0.665 5
C3 C 4 0.9814(3) 0.0501(2) 0.9392(6) 0.665 5
C4 C 4 1.0845(4) 0.0578(2) 1.0302(7) 0.665 5
C5 C 4 1.1305(3) 0.1279(2) 1.0216(5) 0.665 5
C6 C 4 1.0584(2) 0.18270(16) 1.0384(5) 0.585 5
C7 C 4 1.1044(3) 0.2524(2) 1.0289(8) 0.665 5
C8 C 4 1.0293(3) 0.3073(2) 1.0405(6) 0.665 5
C9 C 4 0.9261(2) 0.29685(16) 0.9486(4) 0.585 5
C10 C 4 0.8521(4) 0.3553(3) 0.9533(11) 0.75 5
C11 C 4 0.8646(3) 0.2244(4) 1.0765(3) 0.665 5
C12 C 4 0.7511(3) 0.2278(9) 1.0693(7) 0.75 5
C13 C 4 0.7819(3) 0.2217(4) 0.8714(3) 0.665 5
C14 C 4 0.7901(5) 0.2349(14) 0.7499(4) 0.75 5