 
data_ECNU-45_treated_for_1h
 
_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
 'O1.66 Si0.76' 
_chemical_formula_weight          47.96

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                    19.954(3)
_cell_length_b                    19.954(3)
_cell_length_c                    13.662(3)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 120
_cell_volume                      4710.8(17)
_cell_formula_units_Z             83
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     8127
_cell_measurement_theta_min       0.067
_cell_measurement_theta_max       0.757
 
_exptl_crystal_description        hexagonal
_exptl_crystal_colour             ?
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_density_diffrn     1.403          
_exptl_crystal_F_000              641
_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             8127
_diffrn_reflns_av_unetI/netI      0.1265
_diffrn_reflns_av_R_equivalents   0.1536
_diffrn_reflns_limit_h_min        -20
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          0.067
_diffrn_reflns_theta_max          0.757
_diffrn_reflns_theta_full         0.757
_diffrn_measured_fraction_theta_max   0.973
_diffrn_measured_fraction_theta_full  0.973
_diffrn_reflns_Laue_measured_fraction_max    0.973
_diffrn_reflns_Laue_measured_fraction_full   0.973
_diffrn_reflns_point_group_measured_fraction_max   0.967
_diffrn_reflns_point_group_measured_fraction_full  0.967
_reflns_number_total              1962
_reflns_number_gt                 1257
_reflns_threshold_expression      'I > 2σ(I)'
_reflns_Friedel_coverage          0.795
_reflns_Friedel_fraction_max      0.959
_reflns_Friedel_fraction_full     0.959
 
_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          1962
_refine_ls_number_parameters      235
_refine_ls_number_restraints      186
_refine_ls_R_factor_all           0.1651
_refine_ls_R_factor_gt            0.1398
_refine_ls_wR_factor_ref          0.3555
_refine_ls_wR_factor_gt           0.3343
_refine_ls_goodness_of_fit_ref    1.158
_refine_ls_restrained_S_all       1.136
_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 0.4876(7) 0.0770(7) 0.2500 0.042(3) Uani 1 2 d DS T P . .
Si2 Si 0.4194(8) 0.1897(8) 0.2500 0.061(4) Uani 1 2 d DS T P . .
Si3 Si 0.4971(5) 0.2815(5) 0.0645(5) 0.043(2) Uani 1 1 d . . . . .
Si4 Si 0.6667 0.3333 0.1342(10) 0.038(4) Uani 1 3 d S T P . .
Si5 Si 0.5288(5) 0.4459(5) 0.0421(6) 0.043(3) Uani 1 1 d . . . . .
Si6 Si 0.0650(8) 0.3861(10) 0.2500 0.070(4) Uani 1 2 d DS TU P . .
Si7 Si 0.1308(8) 0.4378(9) 0.0446(10) 0.058(6) Uani 0.72(3) 1 d . U P . .
Si8 Si 0.0000 0.278(4) 0.5000 0.12(2) Uani 0.29(5) 2 d S TU P . .
Si9 Si -0.0467(19) 0.2091(19) 0.281(2) 0.088(16) Uani 0.20(2) 1 d D U P . .
Si10 Si 0.1698(17) 0.4947(18) 0.088(2) 0.081(16) Uani 0.28(3) 1 d D U P . .
Si11 Si 0.277(4) 0.598(4) 0.2500 0.12(2) Uani 0.14(3) 2 d DS TU P . .
O1 O 0.4112(11) -0.0039(12) 0.2500 0.088(8) Uani 1 2 d DS T P . .
O2 O 0.5356(12) 0.0804(13) 0.1562(14) 0.103(7) Uani 1 1 d . . . . .
O3 O 0.4731(15) 0.1497(14) 0.2500 0.084(7) Uani 1 2 d DS T P . .
O4 O 0.331(2) 0.1271(19) 0.2500 0.136(12) Uani 1 2 d S T P . .
O5 O 0.4386(13) 0.2443(14) 0.1548(15) 0.106(7) Uani 1 1 d . U . . .
O6 O 0.5829(12) 0.3058(14) 0.0959(16) 0.099(6) Uani 1 1 d . . . . .
O7 O 0.4916(13) 0.3541(10) 0.0248(13) 0.085(6) Uani 1 1 d . . . . .
O8 O 0.6667 0.3333 0.2500 0.12(2) Uani 1 6 d S T P . .
O9 O 0.4639(11) 0.4639(11) 0.0000 0.069(6) Uani 1 2 d S TU P . .
O10 O 0.362(2) 0.0761(9) 0.016(3) 0.132(13) Uani 0.72(3) 1 d . U P . .
O11 O 0.023(2) 0.2927(14) 0.2500 0.143(11) Uani 1 2 d DS TU P . .
O12 O 0.1183(12) 0.4209(14) 0.1577(13) 0.118(7) Uani 1 1 d D U . . .
O13 O 0.1096(13) 0.5053(13) 0.0224(17) 0.115(8) Uani 1 1 d D . . . .
O14 O 0.2215(10) 0.4691(12) 0.0213(13) 0.086(6) Uani 1 1 d D . . . .
O15 O 0.012(3) 0.236(3) 0.4043(12) 0.18(5) Uani 0.29(5) 1 d D U P . .
O16 O -0.045(3) 0.196(3) 0.397(3) 0.12(2) Uani 0.20(2) 1 d D U P . .
O17 O -0.040(3) 0.142(2) 0.222(5) 0.12(2) Uani 0.20(2) 1 d D U P . .
O18 O 0.227(3) 0.571(3) 0.150(4) 0.119(19) Uani 0.28(3) 1 d D U P . .
O19 O 0.338(7) 0.567(10) 0.2500 0.12(2) Uani 0.14(3) 2 d DS TU P . .
O20 O 0.325(8) 0.691(4) 0.2500 0.12(2) Uani 0.14(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 1.571(18) . ?
Si1 O2 1.581(19) . ?
Si1 O2 1.581(19) 4 ?
Si1 O3 1.61(2) . ?
Si2 O4 1.56(4) . ?
Si2 O5 1.62(2) . ?
Si2 O5 1.62(2) 4 ?
Si2 O3 1.63(2) . ?
Si3 O14 1.565(17) 7 ?
Si3 O6 1.59(2) . ?
Si3 O5 1.60(2) . ?
Si3 O7 1.603(18) . ?
Si4 O6 1.566(19) 2_655 ?
Si4 O6 1.566(19) 3_665 ?
Si4 O6 1.566(19) . ?
Si4 O8 1.583(13) . ?
Si5 O13 1.59(2) 8_665 ?
Si5 O2 1.60(2) 3_665 ?
Si5 O9 1.613(10) . ?
Si5 O7 1.61(2) . ?
Si6 O12 1.569(16) . ?
Si6 O12 1.569(16) 4 ?
Si6 O1 1.589(19) 2 ?
Si6 O11 1.62(2) . ?
Si7 Si10 1.17(3) . ?
Si7 O12 1.58(2) . ?
Si7 O10 1.59(4) 7 ?
Si7 O14 1.62(2) . ?
Si7 O13 1.63(2) . ?
Si8 O10 1.61(5) 10 ?
Si8 O10 1.61(5) 5 ?
Si8 O15 1.64(5) . ?
Si8 O15 1.64(5) 9_556 ?
Si8 O16 2.00(8) 9_556 ?
Si8 O16 2.00(8) . ?
Si9 Si9 0.85(7) 4 ?
Si9 O17 1.42(4) 4 ?
Si9 O11 1.61(3) . ?
Si9 O16 1.61(2) . ?
Si9 O4 1.62(3) 2 ?
Si9 O17 1.63(3) . ?
Si9 O15 1.97(5) . ?
Si10 O13 1.59(2) . ?
Si10 O18 1.61(3) . ?
Si10 O12 1.62(2) . ?
Si10 O14 1.64(2) . ?
Si11 O20 0.67(18) 2_665 ?
Si11 O20 1.7(2) 3_565 ?
Si11 O20 1.61(3) . ?
Si11 O19 1.61(3) . ?
Si11 O18 1.62(3) 4 ?
Si11 O18 1.62(3) . ?
Si11 Si11 2.19(12) 3_565 ?
Si11 Si11 2.19(12) 2_665 ?
Si11 O19 1.9(2) 3_565 ?
O1 Si6 1.589(19) 3 ?
O2 Si5 1.60(2) 2_655 ?
O4 Si9 1.62(3) 6 ?
O4 Si9 1.62(3) 3 ?
O8 Si4 1.583(13) 4 ?
O9 Si5 1.613(10) 7 ?
O10 Si7 1.59(4) 7 ?
O10 Si8 1.61(5) 6 ?
O11 Si9 1.61(3) 4 ?
O13 Si5 1.59(2) 8_565 ?
O14 Si3 1.565(17) 7 ?
O15 O16 1.02(6) . ?
O17 O17 0.75(14) 4 ?
O17 Si9 1.42(4) 4 ?
O19 O20 1.94(14) 3_565 ?
O19 Si11 1.9(2) 2_665 ?
O20 Si11 0.67(18) 3_565 ?
O20 O20 1.0(3) 3_565 ?
O20 O20 1.0(3) 2_665 ?
O20 Si11 1.7(2) 2_665 ?
O20 O19 1.94(14) 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 107.5(11) . . ?
O1 Si1 O2 107.5(11) . 4 ?
O2 Si1 O2 108.2(18) . 4 ?
O1 Si1 O3 113.9(17) . . ?
O2 Si1 O3 109.8(11) . . ?
O2 Si1 O3 109.8(11) 4 . ?
O4 Si2 O5 109.4(13) . . ?
O4 Si2 O5 109.4(13) . 4 ?
O5 Si2 O5 107.3(19) . 4 ?
O4 Si2 O3 111.1(18) . . ?
O5 Si2 O3 109.8(11) . . ?
O5 Si2 O3 109.8(11) 4 . ?
O14 Si3 O6 110.8(12) 7 . ?
O14 Si3 O5 108.9(13) 7 . ?
O6 Si3 O5 111.0(12) . . ?
O14 Si3 O7 106.1(10) 7 . ?
O6 Si3 O7 111.5(13) . . ?
O5 Si3 O7 108.3(11) . . ?
O6 Si4 O6 109.5(9) 2_655 3_665 ?
O6 Si4 O6 109.5(9) 2_655 . ?
O6 Si4 O6 109.5(9) 3_665 . ?
O6 Si4 O8 109.5(9) 2_655 . ?
O6 Si4 O8 109.5(9) 3_665 . ?
O6 Si4 O8 109.5(9) . . ?
O13 Si5 O2 112.4(13) 8_665 3_665 ?
O13 Si5 O9 106.6(12) 8_665 . ?
O2 Si5 O9 112.8(10) 3_665 . ?
O13 Si5 O7 111.8(13) 8_665 . ?
O2 Si5 O7 109.3(11) 3_665 . ?
O9 Si5 O7 103.6(10) . . ?
O12 Si6 O12 106.9(19) . 4 ?
O12 Si6 O1 108.2(12) . 2 ?
O12 Si6 O1 108.2(12) 4 2 ?
O12 Si6 O11 110.9(13) . . ?
O12 Si6 O11 110.9(13) 4 . ?
O1 Si6 O11 111.6(19) 2 . ?
Si10 Si7 O12 70.6(15) . . ?
Si10 Si7 O10 178(2) . 7 ?
O12 Si7 O10 110.2(18) . 7 ?
Si10 Si7 O14 69.7(15) . . ?
O12 Si7 O14 107.6(12) . . ?
O10 Si7 O14 111.5(13) 7 . ?
Si10 Si7 O13 67.2(15) . . ?
O12 Si7 O13 106.3(14) . . ?
O10 Si7 O13 110.8(18) 7 . ?
O14 Si7 O13 110.3(13) . . ?
O10 Si8 O10 112(5) 10 5 ?
O10 Si8 O15 109.4(11) 10 . ?
O10 Si8 O15 109.0(10) 5 . ?
O10 Si8 O15 109.0(10) 10 9_556 ?
O10 Si8 O15 109.4(11) 5 9_556 ?
O15 Si8 O15 108(5) . 9_556 ?
O10 Si8 O16 85(2) 10 9_556 ?
O10 Si8 O16 138.4(18) 5 9_556 ?
O15 Si8 O16 99(4) . 9_556 ?
O15 Si8 O16 31(2) 9_556 9_556 ?
O10 Si8 O16 138.4(18) 10 . ?
O10 Si8 O16 85(2) 5 . ?
O15 Si8 O16 31(2) . . ?
O15 Si8 O16 99(4) 9_556 . ?
O16 Si8 O16 107(4) 9_556 . ?
Si9 Si9 O17 88(4) 4 4 ?
Si9 Si9 O11 74.6(12) 4 . ?
O17 Si9 O11 122(3) 4 . ?
Si9 Si9 O16 170(2) 4 . ?
O17 Si9 O16 82(5) 4 . ?
O11 Si9 O16 111(2) . . ?
Si9 Si9 O4 74.7(13) 4 2 ?
O17 Si9 O4 120(3) 4 2 ?
O11 Si9 O4 108(3) . 2 ?
O16 Si9 O4 110(2) . 2 ?
Si9 Si9 O17 61(2) 4 . ?
O17 Si9 O17 27(5) 4 . ?
O11 Si9 O17 110(2) . . ?
O16 Si9 O17 110(2) . . ?
O4 Si9 O17 108(2) 2 . ?
Si9 Si9 O15 148.9(14) 4 . ?
O17 Si9 O15 88(3) 4 . ?
O11 Si9 O15 81.6(19) . . ?
O16 Si9 O15 31(2) . . ?
O4 Si9 O15 133(2) 2 . ?
O17 Si9 O15 111(3) . . ?
Si7 Si10 O13 70.4(17) . . ?
Si7 Si10 O18 176(3) . . ?
O13 Si10 O18 114(3) . . ?
Si7 Si10 O12 66.6(17) . . ?
O13 Si10 O12 106(2) . . ?
O18 Si10 O12 112(3) . . ?
Si7 Si10 O14 68.4(16) . . ?
O13 Si10 O14 111.3(19) . . ?
O18 Si10 O14 109(3) . . ?
O12 Si10 O14 104.9(18) . . ?
O20 Si11 O20 13(10) 2_665 3_565 ?
O20 Si11 O20 24(10) 2_665 . ?
O20 Si11 O20 37(8) 3_565 . ?
O20 Si11 O19 85(10) 2_665 . ?
O20 Si11 O19 72(8) 3_565 . ?
O20 Si11 O19 109(4) . . ?
O20 Si11 O18 117(6) 2_665 4 ?
O20 Si11 O18 120(4) 3_565 4 ?
O20 Si11 O18 107(3) . 4 ?
O19 Si11 O18 109(3) . 4 ?
O20 Si11 O18 117(6) 2_665 . ?
O20 Si11 O18 120(4) 3_565 . ?
O20 Si11 O18 107(3) . . ?
O19 Si11 O18 109(3) . . ?
O18 Si11 O18 116(6) 4 . ?
O20 Si11 Si11 34(10) 2_665 3_565 ?
O20 Si11 Si11 47(3) 3_565 3_565 ?
O20 Si11 Si11 10(7) . 3_565 ?
O19 Si11 Si11 119(8) . 3_565 ?
O18 Si11 Si11 102(4) 4 3_565 ?
O18 Si11 Si11 102(4) . 3_565 ?
O20 Si11 Si11 26(10) 2_665 2_665 ?
O20 Si11 Si11 13(3) 3_565 2_665 ?
O20 Si11 Si11 50(7) . 2_665 ?
O19 Si11 Si11 59(8) . 2_665 ?
O18 Si11 Si11 122(3) 4 2_665 ?
O18 Si11 Si11 122(3) . 2_665 ?
Si11 Si11 Si11 60.001(12) 3_565 2_665 ?
O20 Si11 O19 80(10) 2_665 3_565 ?
O20 Si11 O19 92(6) 3_565 3_565 ?
O20 Si11 O19 56(6) . 3_565 ?
O19 Si11 O19 165(6) . 3_565 ?
O18 Si11 O19 78(4) 4 3_565 ?
O18 Si11 O19 78(4) . 3_565 ?
Si11 Si11 O19 46(3) 3_565 3_565 ?
Si11 Si11 O19 106(3) 2_665 3_565 ?
Si1 O1 Si6 159(2) . 3 ?
Si1 O2 Si5 156.6(16) . 2_655 ?
Si1 O3 Si2 154(2) . . ?
Si2 O4 Si9 156(2) . 6 ?
Si2 O4 Si9 156(2) . 3 ?
Si9 O4 Si9 31(3) 6 3 ?
Si3 O5 Si2 143.5(15) . . ?
Si4 O6 Si3 175.4(18) . . ?
Si3 O7 Si5 140.9(12) . . ?
Si4 O8 Si4 180.0 . 4 ?
Si5 O9 Si5 146.3(17) . 7 ?
Si7 O10 Si8 139(2) 7 6 ?
Si9 O11 Si9 31(2) . 4 ?
Si9 O11 Si6 152(2) . . ?
Si9 O11 Si6 152(2) 4 . ?
Si7 O12 Si6 152.0(17) . . ?
Si7 O12 Si10 42.8(12) . . ?
Si6 O12 Si10 149(2) . . ?
Si5 O13 Si10 154(2) 8_565 . ?
Si5 O13 Si7 156.1(17) 8_565 . ?
Si10 O13 Si7 42.4(12) . . ?
Si3 O14 Si7 142.2(13) 7 . ?
Si3 O14 Si10 142.5(17) 7 . ?
Si7 O14 Si10 41.9(12) . . ?
O16 O15 Si8 95(4) . . ?
O16 O15 Si9 55(2) . . ?
Si8 O15 Si9 127(3) . . ?
O15 O16 Si9 94(3) . . ?
O15 O16 Si8 55(3) . . ?
Si9 O16 Si8 127(3) . . ?
O17 O17 Si9 92(4) 4 4 ?
O17 O17 Si9 61(2) 4 . ?
Si9 O17 Si9 31(3) 4 . ?
Si11 O18 Si10 142(4) . . ?
Si11 O19 O20 56(8) . 3_565 ?
Si11 O19 Si11 75(6) . 2_665 ?
O20 O19 Si11 20(4) 3_565 2_665 ?
Si11 O20 O20 141(10) 3_565 3_565 ?
Si11 O20 O20 159(10) 3_565 2_665 ?
O20 O20 O20 60.00(5) 3_565 2_665 ?
Si11 O20 Si11 133(10) 3_565 2_665 ?
O20 O20 Si11 8(10) 3_565 2_665 ?
O20 O20 Si11 68(10) 2_665 2_665 ?
Si11 O20 Si11 144(10) 3_565 . ?
O20 O20 Si11 75(8) 3_565 . ?
O20 O20 Si11 15(8) 2_665 . ?
Si11 O20 Si11 83(8) 2_665 . ?
Si11 O20 O19 80(10) 3_565 2_665 ?
O20 O20 O19 61(10) 3_565 2_665 ?
O20 O20 O19 121(10) 2_665 2_665 ?
Si11 O20 O19 52(4) 2_665 2_665 ?
Si11 O20 O19 136(9) . 2_665 ?
 
_refine_diff_density_max    0.117
_refine_diff_density_min   -0.194
_refine_diff_density_rms    0.038



# start Validation Reply Form


_vrf_PLAT084_ECNU-45_treated_for_1h
;
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.
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_vrf_THETM01_ECNU-45_treated_for_1h
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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 30.2
;
_vrf_PLAT602_ECNU-45_treated_for_1h
;
PROBLEM:  Solvent Accessible VOID(S) in Structure ........    
RESPONSE: This is a porous zeolite structure.
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