#------------------------------------------------------------------------------
#$Date: 2023-11-06 10:27:53 +0200 (Mon, 06 Nov 2023) $
#$Revision: 287420 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/74/7247499.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7247499
loop_
_publ_author_name
'Tokoro, Yuichiro'
'Nakagawa, Tetsuya'
'Yamamoto, Shin-Ichi'
'Koizumi, Toshio'
'Oyama, Toshiyuki'
_publ_section_title
;
 Probing local structure of glass with orientation-dependent luminescence.
;
_journal_issue                   41
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              28113
_journal_page_last               28118
_journal_paper_doi               10.1039/d3cp03565d
_journal_volume                  25
_journal_year                    2023
_chemical_formula_moiety         'C40 H32 O2 Si2'
_chemical_formula_sum            'C40 H32 O2 Si2'
_chemical_formula_weight         600.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_Int_Tables_number      2
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-02-18
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-17 deposited with the CCDC.	2023-10-04 downloaded from the CCDC.
;
_cell_angle_alpha                110.8110(10)
_cell_angle_beta                 104.5240(10)
_cell_angle_gamma                95.2830(10)
_cell_formula_units_Z            2
_cell_length_a                   10.45340(10)
_cell_length_b                   12.10100(10)
_cell_length_c                   13.64410(10)
_cell_measurement_reflns_used    23098
_cell_measurement_temperature    223
_cell_measurement_theta_max      71.1640
_cell_measurement_theta_min      4.2120
_cell_volume                     1530.15(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      223
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.9813
_diffrn_measured_fraction_theta_max 0.9800
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -13.00 104.00   0.50    0.50    --   45.20  22.00 -82.00  234
  2  ω     22.00 134.00   0.50    0.50    --   98.30 -22.00 111.00  224
  3  ω    154.00 187.00   0.50    0.50    --   98.30  22.00 -82.00   66
  4  ω     56.00 114.00   0.50    0.50    --   98.30  22.00 -82.00  116
  5  ω     37.00  63.00   0.50    0.50    --   45.20  82.00-120.00   52
  6  ω    -44.00  84.00   0.50    0.50    --   45.20 -77.00 -90.00  256
  7  ω     62.00 108.00   0.50    0.50    --   45.20 -22.00 111.00   92
  8  ω    -44.00  -9.00   0.50    0.50    --   45.20 -22.00 111.00   70
  9  ω      4.00  30.00   0.50    0.50    --   45.20  82.00-120.00   52
 10  ω      6.00  42.00   0.50    0.50    --   45.20 -22.00 111.00   72
 11  ω      6.00  56.00   0.50    0.50    --   48.00  81.00  39.74  100
 12  ω     64.00 137.00   0.50    0.50    --   48.00  68.00 -24.29  146
 13  ω     16.00  60.00   0.50    0.50    --   48.00  68.00 -24.29   88
 14  ω     57.00 102.00   0.50    0.50    --   48.00  81.00  39.74   90
 15  ω     15.00  91.00   0.50    0.50    --   56.00  82.00-139.41  152
 16  ω    114.00 140.00   0.50    0.50    --   56.00  82.00-139.41   52
 17  ω     19.00  50.00   0.50    0.50    --   60.00  80.00  70.74   62
 18  ω     71.00 148.00   0.50    0.50    --   60.00  80.00  70.74  154
 19  ω    116.00 142.00   0.50    0.50    --   64.00  82.00 101.25   52
 20  ω     23.00  68.00   0.50    0.50    --   64.00  82.00 134.05   90
 21  ω     22.00  53.00   0.50    0.50    --   64.00  82.00 101.25   62
 22  ω    119.00 146.00   0.50    0.50    --   64.00  82.00 134.05   54
 23  ω     87.00 159.00   0.50    0.50    --   72.00  82.00-102.39  144
 24  ω     30.00  72.00   0.50    0.50    --   72.00  82.00-102.39   84
 25  ω     30.00  55.00   0.50    0.50    --   72.00  81.00 -16.13   50
 26  ω     34.00  68.00   0.50    0.50    --   76.00  81.00 157.59   68
 27  ω     34.00  87.00   0.50    0.50    --   76.00  81.00 -65.19  106
 28  ω    140.00 165.00   0.50    0.50    --   76.00  81.00 -65.19   50
 29  ω    125.00 151.00   0.50    0.50    --   76.00  81.00  19.97   52
 30  ω     35.00  61.00   0.50    0.50    --   76.00  81.00  19.97   52
 31  ω     35.00  63.00   0.50    0.50    --   76.00  81.00-159.66   56
 32  ω    128.00 164.00   0.50    0.50    --   76.00  81.00 157.59   72
 33  ω     38.00  66.00   0.50    0.50    --   80.00  81.00  64.34   56
 34  ω     58.00 186.00   0.50    0.50    --   98.30  79.00-129.02  256
 35  ω    131.00 156.00   0.50    0.50    --   98.30  82.00 -90.00   50
 36  ω    105.00 136.00   0.50    0.50    --   98.30  82.00 120.00   62
 37  ω     56.00  96.00   0.50    0.50    --   98.30  82.00 -90.00   80
 38  ω     56.00  84.00   0.50    0.50    --   98.30  82.00 120.00   56
 39  ω    140.00 188.00   0.50    0.50    --   98.30  82.00-180.00   96
 40  ω     56.00 118.00   0.50    0.50    --   98.30  82.00-180.00  124
 41  ω     46.00 139.00   0.50    0.50    --   98.30 -82.00-120.00  186
 42  ω    101.00 186.00   0.50    0.50    --   98.30  82.00 -60.00  170
 43  ω    152.00 186.00   0.50    0.50    --   98.30  82.00  90.00   68
 44  ω     59.00 122.00   0.50    0.50    --   98.30  77.00  30.00  126
 45  ω    107.00 140.00   0.50    0.50    --   98.30 -30.00 -90.00   66
 46  ω     56.00 107.00   0.50    0.50    --   98.30  82.00  90.00  102
 47  ω     60.00  96.00   0.50    0.50    --   98.30  82.00 -60.00   72
 48  ω     50.00  97.00   0.50    0.50    --   98.30 -30.00 -90.00   94
 49  ω      9.00  38.00   0.50    0.50    --   98.30 -30.00 -90.00   58
 50  ω    124.00 150.00   0.50    0.50    --   98.30  82.00   0.00   52
 51  ω    131.00 156.00   0.50    0.50    --   98.30  82.00 150.00   50
 52  ω     59.00 128.00   0.50    0.50    --   98.30  82.00 150.00  138
 53  ω     58.00 115.00   0.50    0.50    --   98.30  82.00   0.00  114
 54  ω    104.00 188.00   0.50    0.50    --   98.30  61.00  90.00  168
 55  ω     55.00 140.00   0.50    0.50    --   98.30 -82.00  90.00  170
 56  ω     59.00 138.00   0.50    0.50    --   98.30  77.00-150.00  158
 57  ω     12.00  50.00   0.50    0.50    --   98.30 -82.00  90.00   76
 58  ω     86.00 126.00   0.50    0.50    --   98.30  61.00 -60.00   80
 59  ω     68.00 187.00   0.50    0.50    --   98.30  61.00   0.00  238
 60  ω     80.00 182.00   0.50    0.50    --   98.30  61.00 150.00  204
 61  ω    152.00 177.00   0.50    0.50    --   98.30  82.00  60.00   50
 62  ω    104.00 129.00   0.50    0.50    --   98.30  82.00 -90.00   50
 63  ω     57.00 140.00   0.50    0.50    --   98.30  82.00  60.00  166
 64  ω    150.00 178.00   0.50    0.50    --   98.30  61.00  60.00   56
 65  ω     52.00 141.00   0.50    0.50    --   98.30 -82.00  30.00  178
 66  ω     69.00 120.00   0.50    0.50    --   98.30 -82.00 -90.00  102
 67  ω     13.00  38.00   0.50    0.50    --   98.30 -82.00  30.00   50
 68  ω    109.00 142.00   0.50    0.50    --   98.30  82.00 -30.00   66
 69  ω     56.00  81.00   0.50    0.50    --   98.30  82.00 -30.00   50
 70  ω     15.00  59.00   0.50    0.50    --   98.30 -82.00 -90.00   88
 71  ω     81.00 136.00   0.50    0.50    --   98.30  61.00  60.00  110
 72  ω     32.00 124.00   0.50    0.50    --   98.30 -82.00 150.00  184
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0403316000
_diffrn_orient_matrix_UB_12      0.1022742000
_diffrn_orient_matrix_UB_13      -0.0359314000
_diffrn_orient_matrix_UB_21      0.1419681000
_diffrn_orient_matrix_UB_22      0.0288272000
_diffrn_orient_matrix_UB_23      -0.0094518000
_diffrn_orient_matrix_UB_31      -0.0486151000
_diffrn_orient_matrix_UB_32      -0.0896252000
_diffrn_orient_matrix_UB_33      -0.1212520000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_unetI/netI     0.0203
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            37126
_diffrn_reflns_theta_full        71.7458
_diffrn_reflns_theta_max         71.75
_diffrn_reflns_theta_min         3.99
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.329
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64724
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'transparent green'
_exptl_crystal_density_diffrn    1.3040
_exptl_crystal_description       block
_exptl_crystal_F_000             634.6922
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.4353
_refine_diff_density_min         -0.5562
_refine_diff_density_rms         0.0425
_refine_ls_d_res_high            0.8118
_refine_ls_d_res_low             11.0825
_refine_ls_goodness_of_fit_ref   1.0412
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    54
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5873
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.0412
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.0001
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0515P)²+0.5043P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1022
_refine_ls_wR_factor_ref         0.1042
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              13
_reflns_limit_k_min              -14
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                5385
_reflns_number_total             5873
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            d3cp03565d3.cif
_cod_data_source_block           yt5_010_190218
_cod_depositor_comments
'Adding full bibliography for 7247498--7247501.cif.'
_cod_database_code               7247499
_chemical_oxdiff_formula         C40H32O2Si2
_reflns_odcompleteness_completeness 99.34
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C30(H30a,H30b), C37(H37a,H37b)
2.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C2aa(H2aa), C13(H13), C1aa(H1aa), C32(H32), C41(H41), C31(H31),
 C28(H28), C5aa(H5aa), C4aa(H4aa), C14(H14), C3aa(H3aa), C36(H36), C4(H4),
 C2(H2), C1(H1), C6aa(H6aa), C18(H18), C7aa(H7aa), C17(H17), C12(H12), C20(H20),
  C0aa(H0aa), C3(H3)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.533
_oxdiff_exptl_absorpt_empirical_full_min 0.792
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
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_refinement_flags_posn
Si1 Si 0.21456(5) 0.29586(4) 0.42437(4) 0.04914(14) Uani 1.000000 .
Si2 Si 0.06065(5) 0.57493(5) 0.87289(4) 0.05703(15) Uani 1.000000 .
O3 O 0.24396(10) 0.11335(10) 0.67613(8) 0.0407(2) Uani 1.000000 .
O4 O 0.33211(11) 0.28985(9) 0.89550(9) 0.0419(2) Uani 1.000000 .
C5 C 0.30573(13) 0.08776(12) 0.87912(11) 0.0298(3) Uani 1.000000 .
C6 C 0.21850(16) 0.55847(13) 0.72779(13) 0.0402(3) Uani 1.000000 .
C7 C 0.39021(13) 0.05751(11) 0.80390(11) 0.0302(3) Uani 1.000000 .
C8 C 0.17340(13) 0.08709(13) 0.48084(11) 0.0330(3) Uani 1.000000 .
C9 C 0.27657(13) 0.20244(12) 0.92301(11) 0.0319(3) Uani 1.000000 .
C10 C 0.35951(13) 0.07129(12) 0.70349(11) 0.0327(3) Uani 1.000000 .
C11 C 0.16298(16) 0.40298(14) 0.53941(13) 0.0407(3) Uani 1.000000 .
C12 C 0.25672(14) -0.00076(13) 0.91101(12) 0.0361(3) Uani 1.000000 .
C15 C -0.00850(15) 0.43617(14) 0.63820(14) 0.0409(3) Uani 1.000000 .
C16 C 0.25627(15) 0.49805(13) 0.63039(13) 0.0399(3) Uani 1.000000 .
C20 C 0.18190(15) 0.02240(14) 0.98420(13) 0.0416(3) Uani 1.000000 .
C21 C 0.15676(14) 0.13417(13) 0.39856(12) 0.0357(3) Uani 1.000000 .
C22 C 0.20325(17) 0.57901(13) 0.98922(14) 0.0438(4) Uani 1.000000 .
C23 C 0.09001(16) 0.52016(14) 0.73412(14) 0.0415(3) Uani 1.000000 .
C24 C 0.28116(16) 0.48997(13) 0.98822(13) 0.0396(3) Uani 1.000000 .
C27 C 0.02813(16) 0.37796(13) 0.53972(13) 0.0406(3) Uani 1.000000 .
C28 C 0.31474(17) 0.65737(14) 0.81663(15) 0.0477(4) Uani 1.000000 .
C30 C 0.23225(16) 0.17093(14) 0.60034(12) 0.0392(3) Uani 1.000000 .
C31 C 0.43842(18) 0.69517(16) 0.81220(16) 0.0529(4) Uani 1.000000 .
C32 C 0.38949(17) 0.54030(16) 0.63116(15) 0.0494(4) Uani 1.000000 .
C34 C 0.09947(15) 0.05338(16) 0.28913(13) 0.0447(4) Uani 1.000000 .
C36 C 0.43972(15) 0.03723(14) 0.63500(12) 0.0396(3) Uani 1.000000 .
C37 C 0.25588(18) 0.37903(13) 0.88380(13) 0.0444(4) Uani 1.000000 .
C41 C 0.47655(18) 0.63469(18) 0.71781(17) 0.0562(4) Uani 1.000000 .
C1 C 0.50229(15) 0.00821(13) 0.83146(12) 0.0380(3) Uani 1.000000 .
C2 C 0.58167(15) -0.02650(15) 0.76327(13) 0.0439(4) Uani 1.000000 .
C3 C 0.20048(15) 0.22586(13) 0.99593(12) 0.0378(3) Uani 1.000000 .
C4 C 0.55073(15) -0.01129(15) 0.66521(13) 0.0428(3) Uani 1.000000 .
C5aa C -0.07517(17) 0.29430(15) 0.44419(15) 0.0483(4) Uani 1.000000 .
C0aa C 0.15411(15) 0.13609(15) 1.02637(12) 0.0402(3) Uani 1.000000 .
C2aa C 0.06345(16) -0.06897(17) 0.26057(14) 0.0509(4) Uani 1.000000 .
C6aa C 0.2304(2) 0.67912(15) 1.08828(17) 0.0588(5) Uani 1.000000 .
C1aa C 0.13391(15) -0.03578(14) 0.45118(13) 0.0415(3) Uani 1.000000 .
C4aa C -0.20423(18) 0.26836(16) 0.44413(17) 0.0550(4) Uani 1.000000 .
C13 C 0.08130(16) -0.11378(15) 0.34145(15) 0.0494(4) Uani 1.000000 .
C14 C -0.24000(18) 0.32506(18) 0.54063(18) 0.0580(5) Uani 1.000000 .
C3aa C -0.14649(17) 0.40510(16) 0.63329(16) 0.0511(4) Uani 1.000000 .
C7aa C 0.4035(2) 0.60407(17) 1.17990(17) 0.0627(5) Uani 1.000000 .
C17 C 0.38156(19) 0.50460(15) 1.08267(15) 0.0515(4) Uani 1.000000 .
C18 C 0.3277(2) 0.69062(17) 1.18247(18) 0.0673(6) Uani 1.000000 .
H34 H 0.08520(15) 0.08302(16) 0.23387(13) 0.0537(4) Uiso 1.000000 R
H2aa H 0.02723(16) -0.12094(17) 0.18692(14) 0.0611(5) Uiso 1.000000 R
H13 H 0.05813(16) -0.19635(15) 0.32261(15) 0.0593(5) Uiso 1.000000 R
H1aa H 0.14281(15) -0.06635(14) 0.50565(13) 0.0498(4) Uiso 1.000000 R
H32 H 0.41712(17) 0.50163(16) 0.57010(15) 0.0593(5) Uiso 1.000000 R
H41 H 0.56192(18) 0.65974(18) 0.71505(17) 0.0675(5) Uiso 1.000000 R
H31 H 0.49791(18) 0.76059(16) 0.87099(16) 0.0635(5) Uiso 1.000000 R
H28 H 0.29146(17) 0.69716(14) 0.87976(15) 0.0572(5) Uiso 1.000000 R
H5aa H -0.05315(17) 0.25644(15) 0.38002(15) 0.0580(5) Uiso 1.000000 R
H4aa H -0.26905(18) 0.21335(16) 0.38069(17) 0.0660(5) Uiso 1.000000 R
H14 H -0.32856(18) 0.30720(18) 0.54040(18) 0.0696(6) Uiso 1.000000 R
H3aa H -0.17238(17) 0.44116(16) 0.69583(16) 0.0613(5) Uiso 1.000000 R
H36 H 0.41880(15) 0.04703(14) 0.56858(12) 0.0475(4) Uiso 1.000000 R
H4 H 0.60440(15) -0.03361(15) 0.61925(13) 0.0513(4) Uiso 1.000000 R
H2 H 0.65552(15) -0.05992(15) 0.78338(13) 0.0527(4) Uiso 1.000000 R
H1 H 0.52435(15) -0.00164(13) 0.89785(12) 0.0456(4) Uiso 1.000000 R
H6aa H 0.1813(2) 0.73980(15) 1.09060(17) 0.0706(6) Uiso 1.000000 R
H18 H 0.3417(2) 0.75712(17) 1.24768(18) 0.0808(7) Uiso 1.000000 R
H7aa H 0.4697(2) 0.61187(17) 1.24324(17) 0.0752(6) Uiso 1.000000 R
H17 H 0.43495(19) 0.44695(15) 1.08085(15) 0.0618(5) Uiso 1.000000 R
H12 H 0.27475(14) -0.07765(13) 0.88234(12) 0.0434(4) Uiso 1.000000 R
H20 H 0.15079(15) -0.03801(14) 1.00466(13) 0.0499(4) Uiso 1.000000 R
H0aa H 0.10394(15) 0.15244(15) 1.07551(12) 0.0482(4) Uiso 1.000000 R
H3 H 0.18081(15) 0.30214(13) 1.02423(12) 0.0454(4) Uiso 1.000000 R
H30a H 0.17623(16) 0.23035(14) 0.61737(12) 0.0470(4) Uiso 1.000000 R
H30b H 0.32108(16) 0.21372(14) 0.61114(12) 0.0470(4) Uiso 1.000000 R
H37a H 0.27646(18) 0.40404(13) 0.82841(13) 0.0533(4) Uiso 1.000000 R
H37b H 0.16072(18) 0.34240(13) 0.85699(13) 0.0533(4) Uiso 1.000000 R
H1a H 0.359(2) 0.3186(18) 0.4491(17) 0.066(6) Uiso 1.000000 .
H2a H 0.037(2) 0.697(2) 0.9011(18) 0.076(7) Uiso 1.000000 .
H1b H 0.159(2) 0.307(2) 0.3237(18) 0.075(6) Uiso 1.000000 .
H2b H -0.051(2) 0.501(2) 0.8658(19) 0.084(7) Uiso 1.000000 .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
_atom_type_scat_dispersion_source
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.0030380000826
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
C 0.01920 0.00962 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.215599998832
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
Si 0.25539 0.32544 6.29150 3.03530 1.98910 1.54100 2.43860 32.33370 0.67850
81.69370 1.14069998264
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
O 0.05239 0.03377 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.250800013542
'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Henke, Gullikson and Davis, At. Data and Nucl. Data Tables, 1993, 54, 2'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 0 -8 0.1192
-1 -6 7 0.0725
1 7 -7 0.0833
1 0 -8 0.1197
-2 -6 8 0.0837
2 7 -7 0.0891
-2 -7 5 0.1306
2 7 -6 0.0794
0 1 8 0.1461
0 1 7 0.1500
-2 -7 6 0.0891
2 7 -5 0.0955
-2 -7 4 0.1116
-2 -5 8 0.0805
0 1 7 0.1515
2 7 -5 0.0967
2 7 -5 0.0992
2 7 -1 0.1403
-3 -5 8 0.0870
-3 -7 3 0.1208
3 6 -7 0.0850
3 7 -4 0.0924
-1 1 7 0.1497
-3 -4 8 0.0889
4 5 -7 0.0926
3 6 -3 0.1061
-3 -6 1 0.1261
-4 -4 8 0.0834
-4 -6 2 0.1170
4 5 -7 0.0951
2 1 -9 0.1282
-5 -4 7 0.0951
5 4 -7 0.0971
-2 1 8 0.1332
1 -1 -8 0.1406
-4 -5 2 0.1212
5 5 -3 0.1134
-5 -5 3 0.1143
5 3 -7 0.0945
2 -1 -8 0.1345
-5 -5 3 0.1147
6 3 -6 0.0954
5 4 -2 0.1188
-5 -2 7 0.0971
-5 -4 1 0.1226
-5 -1 7 0.0970
6 2 -6 0.0923
-5 -3 1 0.1195
5 3 -1 0.1169
6 1 -6 0.0932
6 3 -1 0.1163
-6 -1 6 0.0919
6 2 0 0.1162
6 0 -5 0.0941
-6 0 6 0.0903
5 -1 -7 0.0983
-6 1 5 0.0903
6 1 0 0.1106
6 -1 -5 0.0920
-4 -2 -3 0.1289
6 1 1 0.1053
-6 -1 -2 0.1126
6 -2 -4 0.0945
6 0 2 0.1077
-6 2 4 0.0933
-6 0 -2 0.1073
6 -3 -4 0.0960
-6 3 4 0.0964
-6 0 -3 0.1052
-5 1 -3 0.1070
5 -1 3 0.1084
-6 4 2 0.1015
6 -4 -2 0.1020
4 -1 5 0.1082
-5 3 -4 0.1070
5 -5 -1 0.1025
4 -7 2 0.1008
-4 7 -2 0.1033
-4 5 -5 0.1020
3 -4 6 0.1037
2 -7 4 0.0947
-3 7 -3 0.0939
0 7 -7 0.0750
0 -7 7 0.0750
3 5 -8 0.0805
5 2 -7 0.0883
6 0 -6 0.0858
-3 -3 -4 0.1238
6 1 2 0.0964
5 -1 3 0.0914
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
C21 Si1 C11 112.44(6) . . ?
C23 Si2 C22 115.18(7) . . ?
C30 O3 C10 118.28(11) . . ?
C37 O4 C9 117.75(11) . . ?
C9 C5 C7 123.28(12) . . ?
C12 C5 C7 118.82(12) . . ?
C12 C5 C9 117.86(12) . . ?
C23 C6 C16 120.40(15) . . ?
C28 C6 C16 117.98(14) . . ?
C28 C6 C23 121.62(15) . . ?
C10 C7 C5 123.20(11) . . ?
C1 C7 C5 119.02(12) . . ?
C1 C7 C10 117.72(12) . . ?
C30 C8 C21 119.79(13) . . ?
C1aa C8 C21 119.68(14) . . ?
C1aa C8 C30 120.52(13) . . ?
C5 C9 O4 116.88(12) . . ?
C3 C9 O4 122.63(12) . . ?
C3 C9 C5 120.40(12) . . ?
C7 C10 O3 116.03(11) . . ?
C36 C10 O3 123.43(12) . . ?
C36 C10 C7 120.44(12) . . ?
C16 C11 Si1 122.49(11) . . ?
C27 C11 Si1 117.98(12) . . ?
C27 C11 C16 119.14(14) . . ?
C20 C12 C5 121.94(13) . . ?
C27 C15 C23 119.88(14) . . ?
C3aa C15 C23 122.71(15) . . ?
C3aa C15 C27 117.41(16) . . ?
C11 C16 C6 119.90(14) . . ?
C32 C16 C6 117.14(15) . . ?
C32 C16 C11 122.95(15) . . ?
C0aa C20 C12 119.25(13) . . ?
C8 C21 Si1 124.84(11) . . ?
C34 C21 Si1 117.30(11) . . ?
C34 C21 C8 117.77(14) . . ?
C24 C22 Si2 126.73(12) . . ?
C6aa C22 Si2 115.78(13) . . ?
C6aa C22 C24 117.43(17) . . ?
C6 C23 Si2 118.54(13) . . ?
C15 C23 Si2 122.27(11) . . ?
C15 C23 C6 119.05(14) . . ?
C37 C24 C22 119.96(15) . . ?
C17 C24 C22 119.90(15) . . ?
C17 C24 C37 120.14(14) . . ?
C15 C27 C11 120.33(15) . . ?
C5aa C27 C11 121.69(15) . . ?
C5aa C27 C15 117.98(14) . . ?
C31 C28 C6 122.47(16) . . ?
C8 C30 O3 114.86(12) . . ?
C41 C31 C28 119.64(18) . . ?
C41 C32 C16 122.30(16) . . ?
C2aa C34 C21 121.96(14) . . ?
C4 C36 C10 120.27(13) . . ?
C24 C37 O4 114.84(13) . . ?
C32 C41 C31 120.44(16) . . ?
C2 C1 C7 122.00(13) . . ?
C4 C2 C1 119.52(13) . . ?
C0aa C3 C9 120.23(13) . . ?
C2 C4 C36 120.04(13) . . ?
C4aa C5aa C27 122.14(17) . . ?
C3 C0aa C20 120.32(13) . . ?
C13 C2aa C34 119.67(15) . . ?
C18 C6aa C22 122.04(18) . . ?
C13 C1aa C8 120.93(14) . . ?
C14 C4aa C5aa 119.88(18) . . ?
C1aa C13 C2aa 119.94(15) . . ?
C3aa C14 C4aa 120.51(17) . . ?
C14 C3aa C15 122.09(17) . . ?
C18 C7aa C17 119.9(2) . . ?
C7aa C17 C24 120.86(17) . . ?
C7aa C18 C6aa 119.84(17) . . ?
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 C11 1.8821(16) . ?
Si1 C21 1.8718(16) . ?
Si2 C22 1.8675(19) . ?
Si2 C23 1.8857(16) . ?
O3 C10 1.3709(16) . ?
O3 C30 1.4262(16) . ?
O4 C9 1.3694(16) . ?
O4 C37 1.4290(17) . ?
C5 C7 1.4881(18) . ?
C5 C9 1.3986(18) . ?
C5 C12 1.3932(19) . ?
C6 C16 1.443(2) . ?
C6 C23 1.414(2) . ?
C6 C28 1.432(2) . ?
C7 C10 1.3998(18) . ?
C7 C1 1.3918(18) . ?
C8 C21 1.4107(18) . ?
C8 C30 1.508(2) . ?
C8 C1aa 1.386(2) . ?
C9 C3 1.3932(19) . ?
C10 C36 1.3889(19) . ?
C11 C16 1.410(2) . ?
C11 C27 1.416(2) . ?
C12 C20 1.386(2) . ?
C15 C23 1.412(2) . ?
C15 C27 1.443(2) . ?
C15 C3aa 1.435(2) . ?
C16 C32 1.435(2) . ?
C20 C0aa 1.380(2) . ?
C21 C34 1.396(2) . ?
C22 C24 1.408(2) . ?
C22 C6aa 1.398(2) . ?
C24 C37 1.513(2) . ?
C24 C17 1.385(2) . ?
C27 C5aa 1.430(2) . ?
C28 C31 1.354(2) . ?
C31 C41 1.412(3) . ?
C32 C41 1.356(3) . ?
C34 C2aa 1.378(3) . ?
C36 C4 1.385(2) . ?
C1 C2 1.380(2) . ?
C2 C4 1.378(2) . ?
C3 C0aa 1.383(2) . ?
C5aa C4aa 1.356(2) . ?
C2aa C13 1.374(3) . ?
C6aa C18 1.377(3) . ?
C1aa C13 1.386(2) . ?
C4aa C14 1.413(3) . ?
C14 C3aa 1.352(3) . ?
C7aa C17 1.387(3) . ?
C7aa C18 1.367(3) . ?
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.3203 -0.3742 -7.8277 0.2301 0.1087 0.9671
-1.0941 -6.4505 7.2739 -0.8770 -0.4100 -0.2507
1.1180 6.9599 -6.5033 0.9004 0.4208 0.1104
0.5227 -0.3293 -7.9105 0.2295 0.1395 0.9633
-1.7278 -5.8885 7.7244 -0.8101 -0.4881 -0.3248
1.8007 6.6124 -6.7947 0.8478 0.5105 0.1437
-1.9998 -7.0000 5.0001 -0.8149 -0.5330 0.1183
1.9997 7.0000 -6.0001 0.8509 0.5424 0.0029
0.0001 1.0002 7.9999 -0.1852 -0.0468 -1.0597
0.0001 1.0002 6.9999 -0.1492 -0.0373 -0.9384
-1.9997 -7.0000 6.0001 -0.8509 -0.5424 -0.0029
1.9998 7.0000 -5.0001 0.8149 0.5330 -0.1183
-1.9998 -7.0000 4.0001 -0.7790 -0.5235 0.2396
-1.9997 -4.9999 8.0001 -0.7182 -0.5036 -0.4247
0.0001 1.0002 6.9999 -0.1492 -0.0373 -0.9384
1.9998 7.0000 -5.0001 0.8149 0.5330 -0.1183
1.9998 7.0000 -5.0001 0.8149 0.5330 -0.1183
1.9998 7.0001 -1.0002 0.6712 0.4952 -0.6033
-2.9997 -5.0000 8.0001 -0.6778 -0.6456 -0.3761
-2.9998 -7.0001 3.0002 -0.7027 -0.6560 0.4094
2.9997 6.0000 -7.0001 0.7442 0.6650 0.1652
2.9998 7.0001 -4.0002 0.7387 0.6655 -0.2882
-0.9999 1.0002 6.9999 -0.1089 -0.1793 -0.8898
-2.9998 -4.0000 8.0001 -0.5756 -0.6168 -0.4657
3.9997 5.0000 -7.0001 0.6016 0.7781 0.2062
2.9998 6.0001 -3.0002 0.6005 0.6272 -0.3198
-2.9998 -6.0002 1.0002 -0.5286 -0.6083 0.5623
-3.9997 -4.0000 8.0001 -0.5352 -0.7588 -0.4171
-3.9998 -6.0002 2.0002 -0.5242 -0.7597 0.4897
3.9997 5.0000 -7.0001 0.6016 0.7781 0.2062
1.9998 0.9999 -9.0000 0.3450 0.3978 0.9044
-4.9998 -4.0001 7.0001 -0.4590 -0.8913 -0.2472
4.9998 4.0001 -7.0001 0.4590 0.8913 0.2472
-1.9999 1.0001 7.9999 -0.1045 -0.3307 -0.9624
0.9999 -1.0002 -7.9999 0.1448 0.1887 1.0110
-3.9998 -5.0002 2.0002 -0.4219 -0.7309 0.4001
4.9998 5.0002 -3.0002 0.4175 0.8823 -0.3274
-4.9998 -5.0002 3.0002 -0.4175 -0.8823 0.3274
4.9998 3.0001 -7.0001 0.3567 0.8625 0.3368
1.9999 -1.0001 -7.9999 0.1045 0.3307 0.9624
-4.9998 -5.0002 3.0002 -0.4175 -0.8823 0.3274
5.9998 3.0002 -6.0001 0.2805 0.9950 0.1670
4.9998 4.0003 -2.0002 0.2793 0.8440 -0.3591
-4.9998 -2.0001 7.0001 -0.2544 -0.8336 -0.4264
-4.9998 -4.0003 1.0002 -0.2434 -0.8346 0.4803
-4.9998 -1.0001 7.0001 -0.1522 -0.8048 -0.5161
5.9998 2.0002 -6.0001 0.1782 0.9662 0.2566
-4.9999 -3.0003 1.0001 -0.1411 -0.8058 0.3907
4.9999 3.0003 -1.0001 0.1411 0.8058 -0.3907
5.9998 1.0002 -6.0001 0.0759 0.9373 0.3462
5.9999 3.0004 -1.0002 0.1008 0.9477 -0.4393
-5.9998 -1.0002 6.0001 -0.0759 -0.9373 -0.3462
5.9999 2.0004 -0.0001 -0.0374 0.9095 -0.4710
5.9999 0.0002 -5.0001 -0.0623 0.8991 0.3146
-5.9998 -0.0002 6.0001 0.0264 -0.9085 -0.4358
4.9999 -0.9999 -7.0000 -0.0524 0.7472 0.6953
-5.9999 0.9998 5.0000 0.1646 -0.8702 -0.4042
5.9999 1.0004 -0.0001 -0.1397 0.8806 -0.3813
5.9999 -0.9998 -5.0000 -0.1646 0.8702 0.4042
-4.0000 -2.0003 -2.9999 0.0645 -0.5972 0.7375
5.9999 1.0004 0.9999 -0.1756 0.8712 -0.5026
-5.9999 -1.0004 -1.9999 0.2115 -0.8617 0.6238
5.9999 -1.9998 -4.0000 -0.3028 0.8320 0.3726
6.0000 0.0004 1.9999 -0.3138 0.8329 -0.5342
-5.9999 1.9998 4.0000 0.3028 -0.8320 -0.3726
-6.0000 -0.0004 -1.9999 0.3138 -0.8329 0.5342
5.9999 -2.9998 -4.0000 -0.4051 0.8031 0.4622
-5.9999 2.9998 4.0000 0.4051 -0.8031 -0.4622
-6.0000 -0.0005 -2.9999 0.3497 -0.8235 0.6555
-5.0000 0.9996 -2.9999 0.4117 -0.6527 0.5172
5.0000 -0.9996 2.9999 -0.4117 0.6527 -0.5172
-6.0000 3.9997 2.0000 0.5792 -0.7554 -0.3093
6.0000 -3.9997 -2.0000 -0.5792 0.7554 0.3093
4.0001 -0.9996 4.9999 -0.4432 0.4918 -0.7111
-5.0001 2.9996 -3.9999 0.6522 -0.5856 0.4592
5.0000 -4.9997 -1.0000 -0.6771 0.5752 0.3263
4.0001 -6.9997 2.0001 -0.9491 0.3472 0.1904
-4.0001 6.9997 -2.0001 0.9491 -0.3472 -0.1904
-4.0001 4.9996 -5.0000 0.8523 -0.3765 0.3526
3.0001 -3.9996 6.0000 -0.7456 0.2539 -0.5149
2.0002 -6.9998 4.0001 -0.9403 0.0444 0.0451
-3.0002 6.9997 -3.0001 0.9447 -0.1958 -0.1177
-0.0003 6.9998 -7.0001 0.9674 0.2679 0.2214
0.0003 -6.9998 7.0001 -0.9674 -0.2679 -0.2214
2.9997 5.0000 -8.0001 0.6778 0.6456 0.3761
4.9998 2.0001 -7.0001 0.2544 0.8336 0.4264
5.9998 0.0002 -6.0001 -0.0264 0.9085 0.4358
-3.0000 -3.0003 -3.9999 -0.0421 -0.4746 0.8997
5.9999 1.0004 1.9999 -0.2115 0.8617 -0.6238
5.0000 -0.9996 2.9999 -0.4117 0.6527 -0.5172
