XRD 12 ID = 10011
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data_SSZ-55_as-synthesized
_chemical_formula_structural '|(C15N1F1)1.04|[Si22.9B1.1O48]'
_chemical_formula_sum 'Si 22.87 B 1.13 O 62 C 19.60 F 1.04 N 1.04'
_cell_formula_units_Z 1
_cell_length_a 12.92118(7)
_cell_length_b 21.2154(3)
_cell_length_c 5.09122(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 90
_cell_volume 1395.64(2)
_symmetry_space_group_name_H-M C2221
_symmetry_Int_Tables_number 20
_symmetry_cell_setting orthorhombic
_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 0.148
_pd_proc_ls_prof_wR_factor 0.150
_pd_proc_ls_prof_wR_expected 0.001
_refine_ls_number_parameters 93
_refine_ls_number_restraints 38
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z '
'-x, y, -z+1/2 '
'x, -y, -z '
'-x, -y, z+1/2 '
'x+1/2, y+1/2, z '
'-x+1/2, y+1/2, -z+1/2 '
'x+1/2, -y+1/2, -z '
'-x+1/2, -y+1/2, z+1/2 '
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 0.11549(9) 0.24166(6) 0.2085(2) 0.859(4) 1.54(2)
Si1 B 8 0.11549(9) 0.24166(6) 0.2085(2) 0.141(4) 1.54(2)
Si2 Si 8 0.38003(9) 0.45963(6) 0.2504(3) 1 1.54(2)
Si3 Si 8 0.30944(9) 0.32397(6) 0.2092(2) 1 1.54(2)
O2 O 4 0.5 0.43958(14) 0.25 1 2.22(5)
O1 O 4 0 0.26676(15) 0.25 1 2.22(5)
O3 O 8 0.30937(16) 0.39835(7) 0.2569(5) 1 2.22(5)
O4 O 8 0.19281(12) 0.29962(9) 0.2285(5) 1 2.22(5)
O5 O 8 0.12254(16) 0.21068(10) 0.9230(3) 1 2.22(5)
O6 O 4 0.3567(2) 0.5 0 1 2.22(5)
O7 O 8 0.14513(17) 0.19065(10) 0.4252(3) 1 2.22(5)
O8 O 4 0.3560(3) 0.5 0.5 1 2.22(5)
C11 C 8 0.93719(18) 0.58745(14) 0.1319(6) 0.1956(3) 3
N12 N 8 1.03210(10) 0.56306(6) 0.2538(3) 0.1304(2) 3
C13 C 8 1.0531(3) 0.49927(10) 0.1549(6) 0.1956(3) 3
C14 C 8 1.11923(18) 0.60452(13) 0.1894(7) 0.1956(3) 3
C15 C 8 1.01887(19) 0.56088(8) 0.5402(3) 0.1734(3) 3
C16 C 8 1.02053(9) 0.49733(6) 0.6863(2) 0.1304(2) 3
C17 C 8 1.02940(11) 0.51057(8) 0.9818(3) 0.1304(2) 3
C18 C 8 1.13049(14) 0.50382(8) 1.1080(5) 0.1512(3) 3
C19 C 8 1.17184(14) 0.55686(8) 1.2325(5) 0.1512(3) 3
C110 C 8 1.11393(13) 0.61228(7) 1.2406(7) 0.1512(3) 3
C111 C 8 1.00694(10) 0.60921(6) 1.2010(5) 0.1304(2) 3
F112 F 8 0.9453(2) 0.66211(11) 1.2481(10) 0.1304(2) 3
C113 C 8 0.96330(12) 0.55497(9) 1.0908(5) 0.1512(3) 3
C114 C 8 0.91896(13) 0.46301(8) 0.6373(6) 0.1734(3) 3
C115 C 8 0.95109(13) 0.39644(8) 0.5515(8) 0.1734(3) 3
C116 C 8 1.07139(13) 0.39387(8) 0.5338(13) 0.1734(3) 3
C117 C 8 1.11453(13) 0.45977(8) 0.6013(6) 0.1734(3) 3