XRD 12 ID = 10014
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data_SSZ-59_as-synthesized
_chemical_formula_structural '|(C17N1)0.54|[Si15.6B0.4O32]'
_chemical_formula_sum 'Si 15.62 B 0.38 O 32 C 12.22 N 0.54'
_cell_formula_units_Z 1
_cell_length_a 5.00329(3)
_cell_length_b 12.68314(14)
_cell_length_c 14.71080(18)
_cell_angle_alpha 103.2906(10)
_cell_angle_beta 90.8510(19)
_cell_angle_gamma 100.6346(8)
_cell_volume 891.300(16)
_symmetry_space_group_name_H-M P-1
_symmetry_Int_Tables_number 2
_symmetry_cell_setting triclinic
_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 0.081
_pd_proc_ls_prof_wR_factor 0.090
_pd_proc_ls_prof_wR_expected 0.014
_refine_ls_number_parameters 159
_refine_ls_number_restraints 96
loop_
_symmetry_equiv_pos_as_xyz
'x, y, 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 2 0.1184(2) 0.10120(10) 0.64452(9) 1 0.888(14)
Si2 Si 2 0.6582(2) 0.44527(10) 0.30355(8) 1 0.888(14)
Si3 Si 2 0.6701(2) 0.21830(10) 0.73087(8) 1 0.888(14)
Si4 Si 2 0.7003(2) 0.28128(9) 0.42467(9) 1 0.888(14)
Si5 Si 2 0.7718(2) 0.41605(10) 0.62907(8) 1 0.888(14)
Si6 Si 2 0.6577(2) 0.38693(10) 0.90567(8) 0.873(4) 0.888(14)
Si6 B 2 0.6577(2) 0.38693(10) 0.90567(8) 0.127(4) 0.888(14)
Si7 Si 2 0.7809(2) 0.47539(9) 0.10828(8) 1 0.888(14)
Si8 Si 2 0.1412(2) 0.14569(9) 0.44096(8) 0.936(5) 0.888(14)
Si8 B 2 0.1412(2) 0.14569(9) 0.44096(8) 0.064(5) 0.888(14)
O1 O 2 0.9850(5) 0.97291(12) 0.62474(14) 1 1.59(4)
O2 O 2 0.4233(3) 0.11893(17) 0.68808(15) 1 1.59(4)
O3 O 2 0.0505(3) 0.82717(15) 0.28214(15) 1 1.59(4)
O4 O 2 0.1184(5) 0.14020(16) 0.54844(9) 1 1.59(4)
O5 O 2 0.9835(3) 0.23820(13) 0.42101(16) 1 1.59(4)
O6 O 2 0.5442(3) 0.82115(16) 0.57905(16) 1 1.59(4)
O7 O 2 0.6692(5) 0.33465(12) 0.33761(11) 1 1.59(4)
O8 O 2 0.3732(3) 0.48216(14) 0.32860(16) 1 1.59(4)
O9 O 2 0.0963(3) 0.45699(16) 0.64700(15) 1 1.59(4)
O10 O 2 0.6794(5) 0.42109(16) 0.19267(10) 1 1.59(4)
O11 O 2 0.6400(5) 0.26465(14) 0.84029(11) 1 1.59(4)
O12 O 2 0.6725(5) 0.31605(12) 0.67797(12) 1 1.59(4)
O13 O 2 0.6967(5) 0.37403(16) 0.51883(10) 1 1.59(4)
O14 O 2 0.7171(5) 0.38286(17) 0.01220(10) 1 1.59(4)
O15 O 2 0.8963(3) 0.47490(16) 0.87587(14) 1 1.59(4)
O16 O 2 0.6274(3) 0.57474(13) 0.10427(16) 1 1.59(4)
C1 C 2 0.8078(3) -0.9074(3) -0.04254(11) 0.3136(4) 3
C2 C 2 1.0851(3) -0.8646(5) -0.03832(11) 0.3136(4) 3
C3 C 2 1.2217(3) -0.8088(7) 0.04868(11) 0.3136(4) 3
C4 C 2 1.0919(3) -0.8236(4) 0.13095(11) 0.3136(4) 3
C5 C 2 0.8150(3) -0.8687(5) 0.12623(10) 0.3136(4) 3
C6 C 2 0.6675(2) -0.8982(2) 0.03996(8) 0.2704(3) 3
C7 C 2 0.3635(2) -0.94457(10) 0.03242(8) 0.2704(3) 3
C8 C 2 0.2995(3) -1.02261(15) -0.06636(12) 0.3596(4) 3
N9 N 2 0.0105(2) -1.04837(9) -0.08918(8) 0.2704(3) 3
C10 C 2 -0.0887(5) -0.94525(16) -0.0716(2) 0.4055(5) 3
C11 C 2 -0.0452(3) -1.1039(2) -0.18678(12) 0.3596(4) 3
C12 C 2 -0.3447(3) -1.10545(17) -0.20924(13) 0.3596(4) 3
C13 C 2 -0.5184(4) -1.1706(2) -0.14801(11) 0.3596(4) 3
C14 C 2 -0.4275(3) -1.1308(2) -0.04435(12) 0.3596(4) 3
C15 C 2 -0.1207(3) -1.12071(17) -0.03204(12) 0.3596(4) 3
C16 C 2 0.2870(4) -1.00758(12) 0.10925(12) 0.3596(4) 3
C17 C 2 0.1254(5) -0.93744(13) 0.17956(11) 0.3596(4) 3
C18 C 2 0.1562(4) -0.82565(13) 0.15276(12) 0.3596(4) 3
C19 C 2 0.2088(4) -0.84761(14) 0.04884(11) 0.3596(4) 3