#------------------------------------------------------------------------------
#$Date: 2024-07-05 18:31:40 +0300 (Fri, 05 Jul 2024) $
#$Revision: 292968 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/85/7248502.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_7248502
loop_
_publ_author_name
'Gawraczyński, Jakub'
'Leszczyński, Piotr J.'
'Cyrański, Michał K.'
'Dobrzycki, Łukasz'
'Koźmiński, Wiktor'
'Fijałkowski, Karol J.'
'Grochala, Wojciech'
'Jaroń, Tomasz'
_publ_section_title
;
 Synthesis and structural trends in a series of simple
 tetraalkylphosphonium salts
;
_journal_issue                   20
_journal_name_full               CrystEngComm
_journal_page_first              2673
_journal_page_last               2682
_journal_paper_doi               10.1039/D4CE00210E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C8 H20 P, H O4 S'
_chemical_formula_sum            'C8 H21 O4 P S'
_chemical_formula_weight         244.293
_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     dual
_audit_creation_date             2024-04-12
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-04-12 deposited with the CCDC.	2024-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                91.535(5)
_cell_angle_beta                 108.541(7)
_cell_angle_gamma                113.825(7)
_cell_formula_units_Z            2
_cell_length_a                   8.2712(7)
_cell_length_b                   9.0723(5)
_cell_length_c                   9.5156(5)
_cell_measurement_reflns_used    5830
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      75.7040
_cell_measurement_theta_min      4.9700
_cell_volume                     609.29(9)
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.5 (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2687
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.9964
_diffrn_measured_fraction_theta_max 0.9862
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -30.00   1.00    2.50    --  -41.18 -77.00-150.00   83
  2  ω    -72.00  31.00   1.00    2.50    --  -41.18  77.00 -60.00  103
  3  ω     11.00  87.00   1.00    2.50    --   41.18  77.00 150.00   76
  4  ω    -28.00  67.00   1.00    2.50    --   41.18 -57.00  60.00   95
  5  ω     11.00  87.00   1.00    2.50    --   41.18  77.00   0.00   76
  6  ω     40.00 137.00   1.00   12.00    --  109.50 -61.00  90.00   97
  7  ω     30.00 106.00   1.00   12.00    --  109.50 -94.00 -60.00   76
  8  ω     56.00 112.00   1.00   12.00    --  109.50-125.00  90.00   56
  9  ω     36.00 132.00   1.00   12.00    --  109.50 -30.00 -30.00   96
 10  ω     30.00 106.00   1.00   12.00    --  109.50 -94.00-120.00   76
 11  ω     56.00 112.00   1.00   12.00    --  109.50-125.00-150.00   56
 12  ω     56.00 112.00   1.00   12.00    --  109.50-125.00-120.00   56
 13  ω     86.00 158.00   1.00   12.00    --  109.50  30.00  30.00   72
 14  ω     56.00 112.00   1.00   12.00    --  109.50-125.00  30.00   56
 15  ω     86.00 158.00   1.00   12.00    --  109.50  30.00 150.00   72
 16  ω     31.00 157.00   1.00   12.00    --  109.50 -15.00 120.00  126
 17  ω     86.00 158.00   1.00   12.00    --  109.50  45.00 -60.00   72
 18  ω     40.00 137.00   1.00   12.00    --  109.50 -61.00-150.00   97
 19  ω     56.00 112.00   1.00   12.00    --  109.50-125.00-180.00   56
 20  ω     57.00 158.00   1.00   12.00    --  109.50  15.00  90.00  101
 21  ω     36.00 132.00   1.00   12.00    --  109.50 -30.00-150.00   96
 22  ω     30.00 106.00   1.00   12.00    --  109.50 -94.00  90.00   76
 23  ω     56.00 112.00   1.00   12.00    --  109.50-125.00  60.00   56
 24  ω     86.00 158.00   1.00   12.00    --  109.50  45.00-120.00   72
 25  ω   -112.00 -19.00   1.00    2.50    --  -41.18 -38.00 -30.00   93
 26  ω      6.00  72.00   1.00    2.50    --   41.18 -77.00 150.00   66
 27  ω     11.00  87.00   1.00    2.50    --   41.18  77.00 -90.00   76
 28  ω     34.00  79.00   1.00    2.50    --   41.18 -99.00   0.00   45
 29  ω     11.00  87.00   1.00    2.50    --   41.18  77.00  60.00   76
 30  ω     82.00 158.00   1.00   12.00    --  109.50  61.00 -30.00   76
 31  ω     82.00 158.00   1.00   12.00    --  109.50  61.00-180.00   76
 32  ω     86.00 158.00   1.00   12.00    --  109.50  45.00 -90.00   72
 33  ω     82.00 158.00   1.00   12.00    --  109.50  61.00 150.00   76
 34  ω     82.00 152.00   1.00   12.00    --  109.50  61.00-150.00   70
 35  ω     82.00 158.00   1.00   12.00    --  109.50  61.00  90.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0703996000
_diffrn_orient_matrix_UB_12      -0.1342401000
_diffrn_orient_matrix_UB_13      0.0199985000
_diffrn_orient_matrix_UB_21      0.2060628000
_diffrn_orient_matrix_UB_22      0.1325050000
_diffrn_orient_matrix_UB_23      0.0699017000
_diffrn_orient_matrix_UB_31      -0.0139239000
_diffrn_orient_matrix_UB_32      -0.0045435000
_diffrn_orient_matrix_UB_33      0.1576027000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_unetI/netI     0.0978
_diffrn_reflns_Laue_measured_fraction_full 0.9964
_diffrn_reflns_Laue_measured_fraction_max 0.9862
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6348
_diffrn_reflns_point_group_measured_fraction_full 0.9964
_diffrn_reflns_point_group_measured_fraction_max 0.9862
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         75.92
_diffrn_reflns_theta_min         4.98
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.545
_exptl_absorpt_correction_T_max  -0.010
_exptl_absorpt_correction_T_min  10000000.000
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_description       plate
_exptl_crystal_F_000             264.0
_exptl_crystal_size_max          0.298
_exptl_crystal_size_mid          0.115
_exptl_crystal_size_min          0.075
_refine_diff_density_max         0.4956
_refine_diff_density_min         -0.4863
_refine_diff_density_rms         0.1256
_refine_ls_d_res_high            0.7948
_refine_ls_d_res_low             8.8760
_refine_ls_goodness_of_fit_ref   1.0145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    29
_refine_ls_number_parameters     136
_refine_ls_number_reflns         6348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.4705
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          -0.0007
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0848P)²+3.0153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2360
_refine_ls_wR_factor_ref         0.1170
_reflns_Friedel_coverage         0.0
_reflns_limit_h_max              10
_reflns_limit_h_min              -10
_reflns_limit_k_max              11
_reflns_limit_k_min              -11
_reflns_limit_l_max              11
_reflns_limit_l_min              -11
_reflns_number_gt                2054
_reflns_number_total             6348
_reflns_threshold_expression     I>=2u(I)
_twin_special_details
;
Component 2 rotated by -179.9012° 
around [1.00 0.00 -0.00] (reciprocal) or [0.90 0.34 0.26] (direct)
Component 3 rotated by 90.8792° 
around [1.00 -0.00 0.00] (reciprocal) or [0.90 0.34 0.26] (direct)
;
_cod_data_source_file            d4ce00210e2.cif
_cod_data_source_block           20230813_TJ428fridge01_tw3_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7248499--7248509.cif.'
_cod_database_code               7248502
_chemical_oxdiff_formula         'C8 H21 O4 P S'
_chemical_oxdiff_usercomment     'TJ428 crystallized in the fridge TEPHS plate'
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.475(3)
 0.377(2) 0.1482(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
3.a Secondary CH2 refined with riding coordinates:
 C008(H00k,H00l), C009(H00f,H00g), C00D(H00d,H00e), C00E(H00s,H00t)
3.b Idealised Me refined as rotating group:
 C007(H00a,H00b,H00c), C00A(H00h,H00i,H00j), C00B(H00m,H00q,H00r), C00C(H00n,
 H00o,H00p)
;
_olex2_submission_original_sample_id 'TJ428 IPA fridge 3 months'
_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 1.733
_oxdiff_exptl_absorpt_empirical_full_min 0.707
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               3
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
S001 S 0.75453(13) 0.65175(12) 0.68861(11) 0.0235(2) Uani 1.000000 .
P002 P -0.03414(14) 0.73771(13) 0.25500(11) 0.0214(2) Uani 1.000000 .
O003 O 0.7135(5) 0.5078(4) 0.5858(4) 0.0375(8) Uani 1.000000 .
O004 O 0.9377(5) 0.7822(4) 0.7167(4) 0.0402(8) Uani 1.000000 .
O005 O 0.6129(6) 0.7208(4) 0.5994(5) 0.0482(10) Uani 1.000000 .
H005 H 0.513(11) 0.653(9) 0.525(9) 0.0723(16) Uiso 1.000000 .
O006 O 0.7162(6) 0.6108(5) 0.8209(4) 0.0492(10) Uani 1.000000 .
C007 C 0.2766(6) 0.8370(5) 0.5234(5) 0.0309(10) Uani 1.000000 .
H00a H 0.359(3) 0.852(4) 0.4651(18) 0.0463(14) Uiso 1.000000 GR
H00b H 0.348(3) 0.913(3) 0.6198(18) 0.0463(14) Uiso 1.000000 GR
H00c H 0.2297(7) 0.7242(15) 0.542(3) 0.0463(14) Uiso 1.000000 GR
C008 C 0.1078(6) 0.7468(6) 0.1435(5) 0.0275(9) Uani 1.000000 .
H00k H 0.1981(6) 0.7017(6) 0.1928(5) 0.0330(11) Uiso 1.000000 R
H00l H 0.0245(6) 0.6770(6) 0.0435(5) 0.0330(11) Uiso 1.000000 R
C009 C -0.2097(6) 0.8063(5) 0.1595(4) 0.0243(8) Uani 1.000000 .
H00f H -0.1455(6) 0.9250(5) 0.1595(4) 0.0292(10) Uiso 1.000000 R
H00g H -0.2737(6) 0.7491(5) 0.0533(4) 0.0292(10) Uiso 1.000000 R
C00A C -0.2865(7) 0.4095(6) 0.1385(5) 0.0317(10) Uani 1.000000 .
H00h H -0.2283(17) 0.419(3) 0.0621(15) 0.0475(14) Uiso 1.000000 GR
H00i H -0.329(4) 0.2977(7) 0.1595(11) 0.0475(14) Uiso 1.000000 GR
H00j H -0.395(2) 0.435(3) 0.101(2) 0.0475(14) Uiso 1.000000 GR
C00B C 0.2191(7) 0.9217(6) 0.1220(5) 0.0331(10) Uani 1.000000 .
H00m H 0.284(4) 0.9182(7) 0.053(3) 0.0496(15) Uiso 1.000000 GR
H00q H 0.1314(9) 0.9700(17) 0.080(4) 0.0496(15) Uiso 1.000000 GR
H00r H 0.312(4) 0.9883(13) 0.2195(8) 0.0496(15) Uiso 1.000000 GR
C00C C -0.3594(6) 0.7757(6) 0.2315(5) 0.0313(10) Uani 1.000000 .
H00n H -0.441(3) 0.828(4) 0.183(3) 0.0470(15) Uiso 1.000000 GR
H00o H -0.437(3) 0.6576(6) 0.218(4) 0.0470(15) Uiso 1.000000 GR
H00p H -0.2965(6) 0.822(4) 0.3393(10) 0.0470(15) Uiso 1.000000 GR
C00D C 0.1094(6) 0.8706(5) 0.4352(5) 0.0246(8) Uani 1.000000 .
H00d H 0.1580(6) 0.9856(5) 0.4193(5) 0.0295(10) Uiso 1.000000 R
H00e H 0.0288(6) 0.8580(5) 0.4960(5) 0.0295(10) Uiso 1.000000 R
C00E C -0.1412(6) 0.5301(5) 0.2831(5) 0.0259(9) Uani 1.000000 .
H00s H -0.0405(6) 0.4943(5) 0.3273(5) 0.0311(10) Uiso 1.000000 R
H00t H -0.2042(6) 0.5267(5) 0.3565(5) 0.0311(10) Uiso 1.000000 R
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
C 0.01788 0.00908 2.31000 1.02000 1.58860 0.86500 20.84390 10.20750 0.56870
51.65120 0.21560 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
H 0.00000 0.00000 0.49300 0.32291 0.14019 0.04081 10.51090 26.12570 3.14236
57.79970 0.00304 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
O 0.04960 0.03234 3.04850 2.28680 1.54630 0.86700 13.27710 5.70110 0.32390
32.90890 0.25080 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
P 0.29730 0.43501 6.43450 4.17910 1.78000 1.49080 1.90670 27.15700 0.52600
68.16450 1.11490 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
S 0.33376 0.55840 6.90530 5.20340 1.43790 1.58630 1.46790 22.21510 0.25360
56.17200 0.86690 'International Tables Volume C Table 6.1.1.4 (pp. 500-502)'
'Brennan, Cowan, Rev. Sci. Instrum., 1992, 63, 850'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 5 1 0.1241
-3 2 6 0.0817
-1 -1 6 0.0749
3 -6 1 0.1396
-1 4 -5 0.0792
-4 0 5 0.0604
3 0 3 0.0449
5 0 -2 0.0346
2 0 -6 0.0378
-4 0 -1 0.0298
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
O004 S001 O003 113.0(2) . . ?
O005 S001 O003 104.9(2) . . ?
O005 S001 O004 104.2(2) . . ?
O006 S001 O003 112.3(2) . . ?
O006 S001 O004 113.9(2) . . ?
O006 S001 O005 107.6(3) . . ?
C009 P002 C008 109.3(2) . . ?
C00D P002 C008 110.8(2) . . ?
C00D P002 C009 107.7(2) . . ?
C00E P002 C008 108.2(2) . . ?
C00E P002 C009 111.6(2) . . ?
C00E P002 C00D 109.3(2) . . ?
H005 O005 S001 116(5) . . ?
H00b C007 H00a 109.5 . . ?
H00c C007 H00a 109.5 . . ?
H00c C007 H00b 109.5 . . ?
C00D C007 H00a 109.5 . . ?
C00D C007 H00b 109.5 . . ?
C00D C007 H00c 109.5 . . ?
H00k C008 P002 108.99(15) . . ?
H00l C008 P002 108.99(14) . . ?
H00l C008 H00k 107.8 . . ?
C00B C008 P002 113.0(3) . . ?
C00B C008 H00k 109.0(2) . . ?
C00B C008 H00l 109.0(2) . . ?
H00f C009 P002 108.91(14) . . ?
H00g C009 P002 108.91(13) . . ?
H00g C009 H00f 107.7 . . ?
C00C C009 P002 113.3(3) . . ?
C00C C009 H00f 108.9(2) . . ?
C00C C009 H00g 108.9(2) . . ?
H00i C00A H00h 109.5 . . ?
H00j C00A H00h 109.5 . . ?
H00j C00A H00i 109.5 . . ?
C00E C00A H00h 109.5 . . ?
C00E C00A H00i 109.5 . . ?
C00E C00A H00j 109.5 . . ?
H00m C00B C008 109.5 . . ?
H00q C00B C008 109.5 . . ?
H00q C00B H00m 109.5 . . ?
H00r C00B C008 109.5 . . ?
H00r C00B H00m 109.5 . . ?
H00r C00B H00q 109.5 . . ?
H00n C00C C009 109.5 . . ?
H00o C00C C009 109.5 . . ?
H00o C00C H00n 109.5 . . ?
H00p C00C C009 109.5 . . ?
H00p C00C H00n 109.5 . . ?
H00p C00C H00o 109.5 . . ?
C007 C00D P002 113.7(3) . . ?
H00d C00D P002 108.83(14) . . ?
H00d C00D C007 108.8(2) . . ?
H00e C00D P002 108.83(14) . . ?
H00e C00D C007 108.8(2) . . ?
H00e C00D H00d 107.7 . . ?
C00A C00E P002 113.7(3) . . ?
H00s C00E P002 108.83(15) . . ?
H00s C00E C00A 108.8(3) . . ?
H00t C00E P002 108.83(14) . . ?
H00t C00E C00A 108.8(2) . . ?
H00t C00E H00s 107.7 . . ?
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
S001 O003 1.463(3) . ?
S001 O004 1.430(3) . ?
S001 O005 1.573(4) . ?
S001 O006 1.416(4) . ?
P002 C008 1.797(4) . ?
P002 C009 1.800(4) . ?
P002 C00D 1.800(4) . ?
P002 C00E 1.798(4) . ?
O005 H005 0.87(8) . ?
C007 H00a 0.9800 . ?
C007 H00b 0.9800 . ?
C007 H00c 0.9800 . ?
C007 C00D 1.526(6) . ?
C008 H00k 0.9900 . ?
C008 H00l 0.9900 . ?
C008 C00B 1.538(6) . ?
C009 H00f 0.9900 . ?
C009 H00g 0.9900 . ?
C009 C00C 1.534(6) . ?
C00A H00h 0.9800 . ?
C00A H00i 0.9800 . ?
C00A H00j 0.9800 . ?
C00A C00E 1.529(6) . ?
C00B H00m 0.9800 . ?
C00B H00q 0.9800 . ?
C00B H00r 0.9800 . ?
C00C H00n 0.9800 . ?
C00C H00o 0.9800 . ?
C00C H00p 0.9800 . ?
C00D H00d 0.9900 . ?
C00D H00e 0.9900 . ?
C00E H00s 0.9900 . ?
C00E H00t 0.9900 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.475(3) 3881 5368 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.377(2) 4218 5024 nmt 0.9992 0.7527 0.5704 0.0009 -0.9992 0.0020 -0.0011
-0.0022 -1.0001
3 0.1482(13) 7142 2238 nmt 0.9982 0.0879 0.6419 0.0001 -0.0410 -0.9539 0.0051
1.0500 0.0119
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
-3.7218 5.4473 1.4836 -0.9636 0.0586 0.2609
-2.9368 1.6558 5.8136 -0.3128 0.0206 0.9496
-1.4316 -1.0537 6.1034 0.1627 -0.0080 0.9866
3.0220 -5.6454 0.9430 0.9894 -0.0594 0.1322
-0.7443 3.9083 -4.6560 -0.6702 0.0390 -0.7412
-3.8859 -0.1741 5.2102 -0.1460 -0.4596 0.8760
3.2589 0.0768 2.7921 0.2750 0.8769 0.3943
4.8431 0.1768 -2.3358 0.2705 0.8581 -0.4364
1.9685 0.1223 -6.1673 -0.0012 -0.0093 -1.0000
-4.1821 -0.1234 -1.0158 -0.2982 -0.9491 -0.1013
