 
data_ECNU-45_treated_for_2h
 
_audit_creation_method            'SHELXL-2014/7'
_shelx_SHELXL_version_number      '2014/7'
_chemical_name_systematic         ?
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'O1.67 Si0.76' 
_chemical_formula_weight          48.17

loop_
 _atom_type_symbol
 _atom_type_description
 _atom_type_scat_dispersion_real
 _atom_type_scat_dispersion_imag
 _atom_type_scat_source
 'O'  'O'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Si'  'Si'   0.0000   0.0000
 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 
_space_group_crystal_system       hexagonal
_space_group_IT_number            190
_space_group_name_H-M_alt         'P -6 2 c'
_space_group_name_Hall            'P -6c -2c'
 
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
 
loop_
 _space_group_symop_operation_xyz
 'x, y, z'
 '-y, x-y, z'
 '-x+y, -x, z'
 'x, y, -z+1/2'
 '-y, x-y, -z+1/2'
 '-x+y, -x, -z+1/2'
 'y, x, -z'
 'x-y, -y, -z'
 '-x, -x+y, -z'
 'y, x, z+1/2'
 'x-y, -y, z+1/2'
 '-x, -x+y, z+1/2'
 
_cell_length_a                    19.979(3)
_cell_length_b                    19.979(3)
_cell_length_c                    13.620(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      4708.3(17)
_cell_formula_units_Z             83
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     6555
_cell_measurement_theta_min       0.042
_cell_measurement_theta_max       0.719
 
_exptl_crystal_description        hexagonal
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.410          
_exptl_crystal_F_000              644
_exptl_transmission_factor_min    ?
_exptl_transmission_factor_max    ?
_exptl_crystal_size_max           ?
_exptl_crystal_size_mid           ?
_exptl_crystal_size_min           ?
_exptl_absorpt_coefficient_mu     0.000
_shelx_estimated_absorpt_T_min    ?
_shelx_estimated_absorpt_T_max    ?
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
_exptl_absorpt_special_details    ?
_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.0251
_diffrn_radiation_type            electron
_diffrn_source                    electron
_diffrn_measurement_device_type   'JEOL TEM 2100 lab6 200kV'
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_reflns_number             6555
_diffrn_reflns_av_unetI/netI      0.1685
_diffrn_reflns_av_R_equivalents   0.1791
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -18
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -13
_diffrn_reflns_limit_l_max        13
_diffrn_reflns_theta_min          0.042
_diffrn_reflns_theta_max          0.719
_diffrn_reflns_theta_full         0.719
_diffrn_measured_fraction_theta_max   0.993
_diffrn_measured_fraction_theta_full  0.993
_diffrn_reflns_Laue_measured_fraction_max    0.993
_diffrn_reflns_Laue_measured_fraction_full   0.993
_diffrn_reflns_point_group_measured_fraction_max   0.985
_diffrn_reflns_point_group_measured_fraction_full  0.985
_reflns_number_total              1716
_reflns_number_gt                 1018
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.786
_reflns_Friedel_fraction_max      0.975
_reflns_Friedel_fraction_full     0.975
 
_reflns_special_details
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
 
_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     ?
_computing_structure_refinement 'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics     ?
_computing_publication_material   ?
_refine_special_details           ?
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      ?
_atom_sites_solution_secondary    ?
_atom_sites_solution_hydrogens    .
_refine_ls_hydrogen_treatment     undef
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        .
_refine_ls_abs_structure_details
;
 All f" are zero, so absolute structure could not be determined
;
_refine_ls_abs_structure_Flack    ?
_chemical_absolute_configuration  ?
_refine_ls_number_reflns          1716
_refine_ls_number_parameters      232
_refine_ls_number_restraints      213
_refine_ls_R_factor_all           0.1810
_refine_ls_R_factor_gt            0.1516
_refine_ls_wR_factor_ref          0.3624
_refine_ls_wR_factor_gt           0.3405
_refine_ls_goodness_of_fit_ref    1.133
_refine_ls_restrained_S_all       1.108
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_site_symmetry_order  
 _atom_site_calc_flag
 _atom_site_refinement_flags_posn
 _atom_site_refinement_flags_adp
 _atom_site_refinement_flags_occupancy
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Si1 Si 0.4887(8) 0.0762(8) 0.2500 0.050(4) Uani 1 2 d DS T P . .
Si2 Si 0.4212(9) 0.1893(8) 0.2500 0.060(5) Uani 1 2 d DS T P . .
Si3 Si 0.4970(6) 0.2815(6) 0.0657(7) 0.051(3) Uani 1 1 d D . . . .
Si4 Si 0.6667 0.3333 0.1351(12) 0.041(5) Uani 1 3 d S T P . .
Si5 Si 0.5271(6) 0.4447(6) 0.0419(6) 0.048(3) Uani 1 1 d . . . . .
Si6 Si 0.0660(9) 0.3875(11) 0.2500 0.080(5) Uani 1 2 d DS TU P . .
Si7 Si 0.1305(10) 0.4414(13) 0.0451(13) 0.087(7) Uani 0.70(2) 1 d D U P . .
Si8 Si 0.0000 0.281(2) 0.5000 0.13(2) Uani 0.34(5) 2 d DS TU P . .
Si9 Si -0.0486(19) 0.217(3) 0.296(3) 0.120(19) Uani 0.22(2) 1 d D U P . .
Si10 Si 0.1698(18) 0.4945(19) 0.089(2) 0.093(10) Uani 0.30(2) 1 d D U P . .
Si11 Si 0.268(6) 0.616(5) 0.2500 0.16(3) Uani 0.11(3) 2 d DS TU P . .
O1 O 0.4101(13) -0.0014(17) 0.2500 0.115(11) Uani 1 2 d DS TU P . .
O2 O 0.5358(14) 0.0798(13) 0.1528(16) 0.105(7) Uani 1 1 d . . . . .
O3 O 0.477(2) 0.152(2) 0.2500 0.105(10) Uani 1 2 d DS T P . .
O4 O 0.3326(15) 0.1275(17) 0.2500 0.113(10) Uani 1 2 d DS TU P . .
O5 O 0.4389(14) 0.2412(16) 0.1540(17) 0.121(9) Uani 1 1 d D U . . .
O6 O 0.5841(14) 0.3057(15) 0.094(2) 0.122(8) Uani 1 1 d . . . . .
O7 O 0.4922(14) 0.3541(13) 0.0250(16) 0.093(7) Uani 1 1 d . U . . .
O8 O 0.6667 0.3333 0.2500 0.19(4) Uani 1 6 d S T P . .
O9 O 0.4621(12) 0.4621(12) 0.0000 0.068(7) Uani 1 2 d S TU P . .
O10 O 0.3654(19) 0.0749(14) 0.013(3) 0.146(16) Uani 0.70(2) 1 d . U P . .
O11 O 0.021(2) 0.2946(17) 0.2500 0.164(13) Uani 1 2 d DS TU P . .
O12 O 0.1169(15) 0.4210(16) 0.1565(14) 0.132(8) Uani 1 1 d D U . . .
O13 O 0.1133(14) 0.5084(13) 0.020(2) 0.118(8) Uani 1 1 d D . . . .
O14 O 0.2199(10) 0.4694(14) 0.0211(15) 0.099(7) Uani 1 1 d D U . . .
O15 O 0.009(4) 0.238(3) 0.404(2) 0.21(5) Uani 0.34(5) 1 d D U P . .
O16 O -0.047(5) 0.215(5) 0.412(3) 0.16(3) Uani 0.22(2) 1 d D U P . .
O17 O -0.039(6) 0.148(4) 0.2500 0.15(2) Uani 0.44(5) 2 d DS TU P . .
O18 O 0.222(4) 0.571(3) 0.152(2) 0.15(2) Uani 0.30(2) 1 d D U P . .
O19 O 0.351(6) 0.620(17) 0.2500 0.16(4) Uani 0.11(3) 2 d DS TU P . .
O20 O 0.279(17) 0.701(5) 0.2500 0.16(4) Uani 0.11(3) 2 d DS TU P . .
 
 
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
 
loop_
 _geom_bond_atom_site_label_1
 _geom_bond_atom_site_label_2
 _geom_bond_distance
 _geom_bond_site_symmetry_2
 _geom_bond_publ_flag
Si1 O1 1.56(2) . ?
Si1 O2 1.60(2) 4 ?
Si1 O2 1.60(2) . ?
Si1 O3 1.65(3) . ?
Si2 O4 1.57(2) . ?
Si2 O5 1.59(2) . ?
Si2 O5 1.59(2) 4 ?
Si2 O3 1.62(2) . ?
Si3 O5 1.58(2) . ?
Si3 O14 1.594(19) 7 ?
Si3 O7 1.60(2) . ?
Si3 O6 1.60(3) . ?
Si4 O6 1.56(2) . ?
Si4 O6 1.56(2) 2_655 ?
Si4 O6 1.56(2) 3_665 ?
Si4 O8 1.564(16) . ?
Si5 O2 1.55(2) 3_665 ?
Si5 O13 1.59(2) 8_665 ?
Si5 O7 1.60(2) . ?
Si5 O9 1.609(12) . ?
Si6 O12 1.557(17) 4 ?
Si6 O12 1.557(17) . ?
Si6 O1 1.59(2) 2 ?
Si6 O11 1.61(3) . ?
Si7 Si10 1.12(4) . ?
Si7 O12 1.56(2) . ?
Si7 O10 1.57(2) 7 ?
Si7 O13 1.58(3) . ?
Si7 O14 1.616(19) . ?
Si8 O10 1.61(2) 10 ?
Si8 O10 1.61(2) 5 ?
Si8 O15 1.62(2) . ?
Si8 O15 1.62(2) 9_556 ?
Si8 O16 1.69(7) 9_556 ?
Si8 O16 1.69(7) . ?
Si9 Si9 1.24(9) 4 ?
Si9 O16 1.59(3) . ?
Si9 O4 1.60(3) 2 ?
Si9 O17 1.60(3) . ?
Si9 O11 1.60(3) . ?
Si9 O15 1.78(6) . ?
Si10 O13 1.60(3) . ?
Si10 O18 1.60(3) . ?
Si10 O12 1.61(3) . ?
Si10 O14 1.61(3) . ?
Si11 O19 0.7(3) 3_565 ?
Si11 O20 1.2(4) 2_665 ?
Si11 O20 1.61(3) . ?
Si11 O19 1.61(3) . ?
Si11 O18 1.62(3) . ?
Si11 O18 1.62(3) 4 ?
Si11 Si11 2.06(13) 2_665 ?
Si11 Si11 2.06(13) 3_565 ?
Si11 O19 2.3(3) 2_665 ?
O1 Si6 1.59(2) 3 ?
O2 Si5 1.55(2) 2_655 ?
O4 Si9 1.60(3) 6 ?
O4 Si9 1.60(3) 3 ?
O8 Si4 1.564(16) 4 ?
O9 Si5 1.609(12) 7 ?
O10 Si7 1.57(2) 7 ?
O10 Si8 1.61(2) 6 ?
O11 Si9 1.60(3) 4 ?
O13 Si5 1.59(2) 8_565 ?
O14 Si3 1.594(19) 7 ?
O15 O16 0.97(10) . ?
O17 Si9 1.60(3) 4 ?
O18 O19 1.91(8) 3_565 ?
O19 Si11 0.7(3) 2_665 ?
O19 O20 0.9(2) 2_665 ?
O19 O20 1.80(15) 3_565 ?
O19 O19 2.0(5) 3_565 ?
O19 O19 2.0(5) 2_665 ?
O19 O18 1.91(8) 5_665 ?
O19 O18 1.91(8) 2_665 ?
O19 Si11 2.3(3) 3_565 ?
O20 O19 0.9(2) 3_565 ?
O20 Si11 1.2(4) 3_565 ?
O20 O19 1.80(15) 2_665 ?
 
loop_
 _geom_angle_atom_site_label_1
 _geom_angle_atom_site_label_2
 _geom_angle_atom_site_label_3
 _geom_angle
 _geom_angle_site_symmetry_1
 _geom_angle_site_symmetry_3
 _geom_angle_publ_flag
O1 Si1 O2 108.7(12) . 4 ?
O1 Si1 O2 108.7(12) . . ?
O2 Si1 O2 111(2) 4 . ?
O1 Si1 O3 112(2) . . ?
O2 Si1 O3 107.9(12) 4 . ?
O2 Si1 O3 107.9(12) . . ?
O4 Si2 O5 107.9(13) . . ?
O4 Si2 O5 107.9(13) . 4 ?
O5 Si2 O5 110(2) . 4 ?
O4 Si2 O3 114(2) . . ?
O5 Si2 O3 108.5(12) . . ?
O5 Si2 O3 108.5(12) 4 . ?
O5 Si3 O14 106.7(15) . 7 ?
O5 Si3 O7 111.4(13) . . ?
O14 Si3 O7 106.8(11) 7 . ?
O5 Si3 O6 112.5(14) . . ?
O14 Si3 O6 108.3(15) 7 . ?
O7 Si3 O6 110.9(14) . . ?
O6 Si4 O6 107.7(13) . 2_655 ?
O6 Si4 O6 107.7(13) . 3_665 ?
O6 Si4 O6 107.7(13) 2_655 3_665 ?
O6 Si4 O8 111.2(12) . . ?
O6 Si4 O8 111.2(12) 2_655 . ?
O6 Si4 O8 111.2(12) 3_665 . ?
O2 Si5 O13 109.8(14) 3_665 8_665 ?
O2 Si5 O7 109.9(13) 3_665 . ?
O13 Si5 O7 109.6(14) 8_665 . ?
O2 Si5 O9 112.8(10) 3_665 . ?
O13 Si5 O9 110.0(12) 8_665 . ?
O7 Si5 O9 104.6(12) . . ?
O12 Si6 O12 110(2) 4 . ?
O12 Si6 O1 109.0(14) 4 2 ?
O12 Si6 O1 109.0(14) . 2 ?
O12 Si6 O11 111.4(15) 4 . ?
O12 Si6 O11 111.4(15) . . ?
O1 Si6 O11 106(2) 2 . ?
Si10 Si7 O12 71.4(16) . . ?
Si10 Si7 O10 178(3) . 7 ?
O12 Si7 O10 107(2) . 7 ?
Si10 Si7 O13 70.2(19) . . ?
O12 Si7 O13 110.6(16) . . ?
O10 Si7 O13 111(2) 7 . ?
Si10 Si7 O14 69.4(16) . . ?
O12 Si7 O14 107.7(15) . . ?
O10 Si7 O14 111.0(16) 7 . ?
O13 Si7 O14 109.5(16) . . ?
O10 Si8 O10 109(3) 10 5 ?
O10 Si8 O15 111(2) 10 . ?
O10 Si8 O15 109(2) 5 . ?
O10 Si8 O15 109(2) 10 9_556 ?
O10 Si8 O15 111(2) 5 9_556 ?
O15 Si8 O15 108(4) . 9_556 ?
O10 Si8 O16 80(3) 10 9_556 ?
O10 Si8 O16 140(3) 5 9_556 ?
O15 Si8 O16 103(3) . 9_556 ?
O15 Si8 O16 34(3) 9_556 9_556 ?
O10 Si8 O16 140(3) 10 . ?
O10 Si8 O16 80(3) 5 . ?
O15 Si8 O16 34(3) . . ?
O15 Si8 O16 103(3) 9_556 . ?
O16 Si8 O16 119(6) 9_556 . ?
Si9 Si9 O16 178(3) 4 . ?
Si9 Si9 O4 67.2(17) 4 2 ?
O16 Si9 O4 114(4) . 2 ?
Si9 Si9 O17 67.2(17) 4 . ?
O16 Si9 O17 111(3) . . ?
O4 Si9 O17 105(4) 2 . ?
Si9 Si9 O11 67.2(17) 4 . ?
O16 Si9 O11 113(4) . . ?
O4 Si9 O11 108(3) 2 . ?
O17 Si9 O11 105(4) . . ?
Si9 Si9 O15 146(2) 4 . ?
O16 Si9 O15 33(3) . . ?
O4 Si9 O15 145(4) 2 . ?
O17 Si9 O15 101(3) . . ?
O11 Si9 O15 87(3) . . ?
Si7 Si10 O13 68(2) . . ?
Si7 Si10 O18 177(3) . . ?
O13 Si10 O18 109(3) . . ?
Si7 Si10 O12 67.1(17) . . ?
O13 Si10 O12 107(2) . . ?
O18 Si10 O12 112(2) . . ?
Si7 Si10 O14 69.9(17) . . ?
O13 Si10 O14 109(2) . . ?
O18 Si10 O14 113(3) . . ?
O12 Si10 O14 105.8(19) . . ?
O19 Si11 O20 151(10) 3_565 2_665 ?
O19 Si11 O20 5(10) 3_565 . ?
O20 Si11 O20 146(10) 2_665 . ?
O19 Si11 O19 116(10) 3_565 . ?
O20 Si11 O19 36(10) 2_665 . ?
O20 Si11 O19 111(4) . . ?
O19 Si11 O18 107(10) 3_565 . ?
O20 Si11 O18 89(8) 2_665 . ?
O20 Si11 O18 109(3) . . ?
O19 Si11 O18 108(3) . . ?
O19 Si11 O18 107(10) 3_565 4 ?
O20 Si11 O18 89(8) 2_665 4 ?
O20 Si11 O18 109(3) . 4 ?
O19 Si11 O18 108(3) . 4 ?
O18 Si11 O18 112(4) . 4 ?
O19 Si11 Si11 100(10) 3_565 2_665 ?
O20 Si11 Si11 51(5) 2_665 2_665 ?
O20 Si11 Si11 95(10) . 2_665 ?
O19 Si11 Si11 15(10) . 2_665 ?
O18 Si11 Si11 115(6) . 2_665 ?
O18 Si11 Si11 115(6) 4 2_665 ?
O19 Si11 Si11 40(10) 3_565 3_565 ?
O20 Si11 Si11 111(5) 2_665 3_565 ?
O20 Si11 Si11 35(10) . 3_565 ?
O19 Si11 Si11 75(10) . 3_565 ?
O18 Si11 Si11 122(4) . 3_565 ?
O18 Si11 Si11 122(4) 4 3_565 ?
Si11 Si11 Si11 60.000(9) 2_665 3_565 ?
O19 Si11 O19 57(10) 3_565 2_665 ?
O20 Si11 O19 94(7) 2_665 2_665 ?
O20 Si11 O19 52(10) . 2_665 ?
O19 Si11 O19 59(10) . 2_665 ?
O18 Si11 O19 124(2) . 2_665 ?
O18 Si11 O19 124(2) 4 2_665 ?
Si11 Si11 O19 43(4) 2_665 2_665 ?
Si11 Si11 O19 17(4) 3_565 2_665 ?
Si1 O1 Si6 165(3) . 3 ?
Si5 O2 Si1 159.2(19) 2_655 . ?
Si2 O3 Si1 150(3) . . ?
Si2 O4 Si9 147(3) . 6 ?
Si2 O4 Si9 147(3) . 3 ?
Si9 O4 Si9 46(3) 6 3 ?
Si3 O5 Si2 145.2(17) . . ?
Si4 O6 Si3 172(2) . . ?
Si3 O7 Si5 141.9(15) . . ?
Si4 O8 Si4 180.0 4 . ?
Si5 O9 Si5 145.6(19) 7 . ?
Si7 O10 Si8 143(3) 7 6 ?
Si9 O11 Si9 46(3) . 4 ?
Si9 O11 Si6 146(3) . . ?
Si9 O11 Si6 146(3) 4 . ?
Si6 O12 Si7 154(2) . . ?
Si6 O12 Si10 149(2) . . ?
Si7 O12 Si10 41.5(14) . . ?
Si7 O13 Si5 158(2) . 8_565 ?
Si7 O13 Si10 41.4(14) . . ?
Si5 O13 Si10 158(2) 8_565 . ?
Si3 O14 Si10 143.9(19) 7 . ?
Si3 O14 Si7 143.0(15) 7 . ?
Si10 O14 Si7 40.7(13) . . ?
O16 O15 Si8 77(4) . . ?
O16 O15 Si9 62(3) . . ?
Si8 O15 Si9 125(4) . . ?
O15 O16 Si9 85(4) . . ?
O15 O16 Si8 69(4) . . ?
Si9 O16 Si8 134(5) . . ?
Si9 O17 Si9 46(3) 4 . ?
Si10 O18 Si11 153(4) . . ?
Si10 O18 O19 167(5) . 3_565 ?
Si11 O18 O19 19(10) . 3_565 ?
Si11 O19 O20 171(10) 2_665 2_665 ?
Si11 O19 Si11 124(10) 2_665 . ?
O20 O19 Si11 47(10) 2_665 . ?
Si11 O19 O20 18(10) 2_665 3_565 ?
O20 O19 O20 153(10) 2_665 3_565 ?
Si11 O19 O20 106(10) . 3_565 ?
Si11 O19 O19 107(10) 2_665 3_565 ?
O20 O19 O19 64(10) 2_665 3_565 ?
Si11 O19 O19 17(4) . 3_565 ?
O20 O19 O19 88(10) 3_565 3_565 ?
Si11 O19 O19 47(10) 2_665 2_665 ?
O20 O19 O19 124(10) 2_665 2_665 ?
Si11 O19 O19 77(4) . 2_665 ?
O20 O19 O19 28(10) 3_565 2_665 ?
O19 O19 O19 60.00(2) 3_565 2_665 ?
Si11 O19 O18 54(9) 2_665 5_665 ?
O20 O19 O18 130(10) 2_665 5_665 ?
Si11 O19 O18 132(8) . 5_665 ?
O20 O19 O18 64(4) 3_565 5_665 ?
O19 O19 O18 124(10) 3_565 5_665 ?
O19 O19 O18 84(10) 2_665 5_665 ?
Si11 O19 O18 54(9) 2_665 2_665 ?
O20 O19 O18 130(10) 2_665 2_665 ?
Si11 O19 O18 132(8) . 2_665 ?
O20 O19 O18 64(4) 3_565 2_665 ?
O19 O19 O18 124(10) 3_565 2_665 ?
O19 O19 O18 84(10) 2_665 2_665 ?
O18 O19 O18 89(5) 5_665 2_665 ?
Si11 O19 Si11 63(10) 2_665 3_565 ?
O20 O19 Si11 108(10) 2_665 3_565 ?
Si11 O19 Si11 61(10) . 3_565 ?
O20 O19 Si11 45(6) 3_565 3_565 ?
O19 O19 Si11 44(8) 3_565 3_565 ?
O19 O19 Si11 16(8) 2_665 3_565 ?
O18 O19 Si11 95(9) 5_665 3_565 ?
O18 O19 Si11 95(9) 2_665 3_565 ?
O19 O20 Si11 97(10) 3_565 3_565 ?
O19 O20 Si11 4(10) 3_565 . ?
Si11 O20 Si11 94(10) 3_565 . ?
O19 O20 O19 87(10) 3_565 2_665 ?
Si11 O20 O19 10(5) 3_565 2_665 ?
Si11 O20 O19 84(10) . 2_665 ?
 
_refine_diff_density_max    0.207
_refine_diff_density_min   -0.203
_refine_diff_density_rms    0.072



# start Validation Reply Form


_vrf_PLAT084_ECNU-45_treated_for_2h
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.36 Report
RESPONSE: This is mainly the result of multiple scattering of electrons in the crystal and to some extent the missing guest molecules that could not be located from the ED data.
;
_vrf_THETM01_ECNU-45_treated_for_2h
;
PROBLEM:  The value of sine(theta_max)/wavelength is less than 0.550  Calculated sin(theta_max)/wavelength =    0.5264
RESPONSE: The radiation source is electron, the wavelength is 0.0251 Å. The calculated sin(theta_max)/wavelength) is 28.6
;
_vrf_PLAT602_ECNU-45_treated_for_2h
;
PROBLEM:  Solvent Accessible VOID(S) in Structure ........    
RESPONSE: This is a porous zeolite structure.
;