Inorganic acid influenced formation of Ti26 and Ti44 oxysulfates clusters with toroidal and capsule structures
Chintakrinda, Kalpana; Narayanam, Nagaraju; Chen, Guang-Hui; Wang, Fei; Zhang, Jian; Zhang, Lei; Dalton Transactions  (2022) –; doi:10.1039/D2DT00119E

data_7709837
_publ_section_title
;
 Inorganic acid influenced formation of Ti26 and Ti44 oxysulfates clusters
 with toroidal and capsule structures
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00119E
_journal_year                    2022
_chemical_formula_moiety
'O168.8 S34 Ti26, 8(C6 H11 N2), 8[C6N2H11], 0.25[H2O], 0.25[H2O]'
_chemical_formula_sum            'C96 H177 N32 O169.3 S34 Ti26'
_chemical_formula_weight         6823.93
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2022-03-20
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2022-03-22 deposited with the CCDC.	2022-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.068(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.7296(6)
_cell_length_b                   22.0828(5)
_cell_length_c                   27.8147(8)
_cell_measurement_reflns_used    11555
_cell_measurement_temperature    100.0(3)
_cell_measurement_theta_max      72.7120
_cell_measurement_theta_min      2.4880
_cell_volume                     13882.9(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(3)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3468
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -65.00  24.60   0.80    2.00    --  -41.54  38.00  60.00  112
  2  \w    -93.00  -1.80   0.80    2.00    --  -41.54 125.00  90.00  114
  3  \w      2.00  63.60   0.80    2.00    --   41.54 -99.00 -30.00   77
  4  \w     25.00  96.20   0.80    3.25    --  104.34 -94.00  60.00   89
  5  \w     32.00 115.20   0.80    3.25    --  104.34-125.00 -60.00  104
  6  \w     33.00  88.20   0.80    3.25    --  104.34 -94.00  30.00   69
  7  \w    121.00 164.20   0.80    3.25    --  104.34  45.00  90.00   54
  8  \w    103.00 130.20   0.80    3.25    --  104.34 -77.00   0.00   34
  9  \w     81.00 174.60   0.80    3.25    --  104.34  45.00 150.00  117
 10  \w    106.00 158.00   0.80    3.25    --  104.34 125.00  90.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0680070000
_diffrn_orient_matrix_UB_12      -0.0026377000
_diffrn_orient_matrix_UB_13      0.0089833000
_diffrn_orient_matrix_UB_21      -0.0010897000
_diffrn_orient_matrix_UB_22      0.0469023000
_diffrn_orient_matrix_UB_23      0.0409178000
_diffrn_orient_matrix_UB_31      -0.0044728000
_diffrn_orient_matrix_UB_32      -0.0515367000
_diffrn_orient_matrix_UB_33      0.0367395000
_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  0.0527
_diffrn_reflns_av_unetI/netI     0.0663
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            54248
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        66.600
_diffrn_reflns_theta_max         66.600
_diffrn_reflns_theta_min         2.560
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.337
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.351
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
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 light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.632
_exptl_crystal_description       block
_exptl_crystal_F_000             6895
_exptl_crystal_size_max          0.306
_exptl_crystal_size_mid          0.269
_exptl_crystal_size_min          0.135
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1665
_refine_ls_number_reflns         24472
_refine_ls_number_restraints     1222
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0869
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1845P)^2^+35.4829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2429
_refine_ls_wR_factor_ref         0.2803
_reflns_Friedel_coverage         0.000
_reflns_number_gt                17040
_reflns_number_total             24472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00119e1.cif
_cod_data_source_block           kl6-45-5_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C96 H177 N32 O169.30 S34 Ti26'
_cod_database_code               7709837
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'Ti P O S C N H'
_shelx_estimated_absorpt_t_max   0.365
_shelx_estimated_absorpt_t_min   0.162
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 S0T-O01O = S0T-O01Y = S0T-O04S = S0T-O03K
 1.45 with sigma of 0.002
 C62-C052
 1.54 with sigma of 0.002
 S0T-O01Y = S0T-O01O = S0T-O04S = S0T-O03K
 1.47 with sigma of 0.002
 S00U-O2AA
 1.45 with sigma of 0.002
 S00U-O03I
 1.45 with sigma of 0.002
 S00U-O3AA
 1.45 with sigma of 0.002
 S00U-O4AA
 1.45 with sigma of 0.002
 C52-C25
 1.53 with sigma of 0.002
 N047-C051
 1.47 with sigma of 0.002
 C26-C050
 1.54 with sigma of 0.002
 N03F-C04M
 1.46 with sigma of 0.002
 C161-C051
 1.54 with sigma of 0.002
 C161-N047
 2.4 with sigma of 0.002
 C059-C04M = C0AA-C04I
 1.54 with sigma of 0.002
 N03M-C056
 1.45 with sigma of 0.002
 C04D-C044
 1.53 with sigma of 0.002
 C04Y-C043
 1.53 with sigma of 0.01
 C059-C04M = C0AA-C04I = C161-C051 = C62-C052 = C26-C050 = C04Y-C043 = C04D-
 C044 = C52-C25
 1.53 with sigma of 0.001
 C04U-C04H = C049-C041 = C038-C036 = C04K-C04B = C058-C04O = C03X-C03N = C04G-
 C04F = C04C-C040
 1.35 with sigma of 0.001
 C03X-C03N = C058-C04O = C04G-C04F = C04K-C04B = C04U-C04H = C038-C036 = C049-
 C041 = C04C-C040
 1.35 with sigma of 0.001
 S0T-O04S \\sim S0T-O03K \\sim S0T-O01Y \\sim S0T-O01O
 with sigma of 0.02
 S0T-O03L \\sim S0T-O03K \\sim S0T-O04T \\sim S0T-O04S
 with sigma of 0.02
 S0S-O1 \\sim S0S-O033 \\sim S0S-O0 \\sim S0S-O034
 with sigma of 0.02
 S0P-O02O \\sim S0P-O0AA
 with sigma of 0.02
 S00U-O03H \\sim S00U-O03J \\sim S00U-O02R \\sim S00U-O02W
 with sigma of 0.02
 O03H-O02W \\sim O03H-O02R \\sim O03J-O03H \\sim O03J-O02R \\sim O03J-O02W
\\sim O02W-O02R
 with sigma of 0.02
 S00U-O2AA \\sim S00U-O3AA \\sim S00U-O4AA \\sim S00U-O03I
 with sigma of 0.02
 O2AA-O03I \\sim O4AA-O03I \\sim O4AA-O2AA \\sim O4AA-O3AA \\sim O3AA-O2AA
\\sim O3AA-O03I
 with sigma of 0.02
3. Rigid bond restraints
 S0T, O03L, O03K, O04T, O04S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S0S, O1, O033, O0, O034
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 O02O, O0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 S0O, O035, O2, O02Y, O1AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 N03A, C03Z, N042, C25, C52
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C03Z, N042, C25, C52
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 N032, C04H, C04U, N03E
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.008
4. Uiso/Uaniso restraints and constraints
C045 \\sim N03M \\sim C04G \\sim C056 \\sim N03V \\sim C04F \\sim C052 \\sim
C62: within 1.7A with sigma of 0.004 and sigma for terminal atoms of 0.008
within 1.7A
S0T \\sim O03L \\sim O03K \\sim O04T \\sim O04S: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 1.7A
S0S \\sim O1 \\sim O033 \\sim O0 \\sim O034: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08 within 1.7A
O02O \\sim O0AA: within 1.7A with sigma of 0.04 and sigma for terminal atoms of
0.08 within 1.7A
S0O \\sim O035 \\sim O2 \\sim O02Y \\sim O1AA: within 1.7A with sigma of 0.04
and sigma for terminal atoms of 0.08 within 1.7A
S00U \\sim O02R \\sim O02W \\sim O03H \\sim O03J \\sim O2AA \\sim O3AA \\sim
O03I \\sim O4AA: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.01 within 1.7A
N03A \\sim C03T \\sim C03Z \\sim N042 \\sim C25 \\sim C52: within 1.7A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C0AA: within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08
within 1.7A
Uanis(C056) \\sim Ueq, Uanis(N03M) \\sim Ueq, Uanis(C04G) \\sim Ueq,
Uanis(C04F) \\sim Ueq, Uanis(N03V) \\sim Ueq, Uanis(C045) \\sim Ueq,
Uanis(C052) \\sim Ueq, Uanis(C62) \\sim Ueq: with sigma of 0.0021 and sigma for
terminal atoms of 0.0042
Uanis(S00U) \\sim Ueq, Uanis(O02R) \\sim Ueq, Uanis(O02W) \\sim Ueq,
Uanis(O03H) \\sim Ueq, Uanis(O03J) \\sim Ueq, Uanis(O2AA) \\sim Ueq,
Uanis(O3AA) \\sim Ueq, Uanis(O03I) \\sim Ueq, Uanis(O4AA) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.01
Uanis(N03A) \\sim Ueq, Uanis(C03T) \\sim Ueq, Uanis(C03Z) \\sim Ueq,
Uanis(N042) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C52) \\sim Ueq: with sigma
of 0.02 and sigma for terminal atoms of 0.04
Uanis(C03Z) \\sim Ueq, Uanis(N042) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C52)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C038) \\sim Ueq, Uanis(N03F) \\sim Ueq, Uanis(C04M) \\sim Ueq,
Uanis(C059) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.002
Uanis(C03G) \\sim Ueq, Uanis(N039) \\sim Ueq, Uanis(C04K) \\sim Ueq,
Uanis(C04I) \\sim Ueq, Uanis(C0AA) \\sim Ueq, Uanis(C057) \\sim Ueq: with sigma
of 0.002 and sigma for terminal atoms of 0.0042
Uanis(C03U) \\sim Ueq, Uanis(N03L) \\sim Ueq, Uanis(C04O) \\sim Ueq,
Uanis(C04Z) \\sim Ueq, Uanis(N047) \\sim Ueq, Uanis(C058) \\sim Ueq,
Uanis(C051) \\sim Ueq, Uanis(C161) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.0042
Uanis(C037) \\sim Ueq, Uanis(N03C) \\sim Ueq, Uanis(C03X) \\sim Ueq,
Uanis(C050) \\sim Ueq, Uanis(C26) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.0042
Uanis(C0AA) \\sim Ueq: with sigma of 0.021 and sigma for terminal atoms of 0.042
Uanis(N032) \\sim Ueq, Uanis(C03R) \\sim Ueq, Uanis(N03E) \\sim Ueq,
Uanis(C04U) \\sim Ueq, Uanis(C04H) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C043) \\sim Ueq, Uanis(C04Y) \\sim Ueq: with sigma of 0.0021 and sigma
for terminal atoms of 0.0042
Uanis(O02O) = Uanis(O0AA)
Uanis(O02R) = Uanis(O3AA) = Uanis(O4AA) = Uanis(O03J) = Uanis(O03H) =
Uanis(O03I) = Uanis(S00U) = Uanis(O2AA) = Uanis(O02W)
Uanis(N031) = Uanis(N03C)
5. Rigid body (RIGU) restrains
 C048, N031, C037, C03N, N03C, C03X, C050, C26, C04O, N03L, C03U, C04Z, N047,
 C058, C051, C161, N03M, C045, C04G, C056, N03V, C04F, C052, C62, C03R, N032,
 C03W, C04H, N03E, C04U, C043, C04Y, C041, N03A, C03T, C03Z, N042, C049, C25,
 C52, N030, C036, C03I, C03P, C038, N03F, C04M, C059, N03B, N039, C03G, C04I,
 C04K, C0AA, C04B, C057, C046, N03D, C044, C04C, C04D, N03O, C040, C04E
 with sigma for 1-2 distances of 0.0002 and sigma for 1-3 distances of 0.0004
 S0T, O03L, O03K, O04T, O04S
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 S0S, O1, O033, O0, O034
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 O02O, O0AA
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 S0O, O035, O2, O02Y, O1AA
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
 C04I, C0AA
 with sigma for 1-2 distances of 0.0001 and sigma for 1-3 distances of 0.0002
6. Others
 Sof(O04T)=Sof(O03L)=1-FVAR(1)
 Sof(O03K)=Sof(O04S)=FVAR(1)
 Sof(O0)=Sof(O1)=1-FVAR(2)
 Sof(O033)=Sof(O034)=FVAR(2)
 Sof(O0AA)=1-FVAR(3)
 Sof(O02O)=FVAR(3)
 Sof(O1AA)=Sof(O2)=1-FVAR(4)
 Sof(O02Y)=Sof(O035)=FVAR(4)
 Sof(O2AA)=Sof(O3AA)=Sof(O03I)=Sof(O4AA)=1-FVAR(5)
 Sof(O02R)=Sof(O02W)=Sof(O03H)=Sof(O03J)=FVAR(5)
 Fixed Sof: N030(0.5) N031(0.5) N032(0.5) C036(0.5) H036(0.5) C037(0.5)
 H037(0.5) C038(0.5) H038(0.5) N039(0.5) N03A(0.5) N03B(0.5) N03C(0.5)
 N03D(0.5) N03E(0.5) N03F(0.5) C03G(0.5) H03G(0.5) C03I(0.5) H03A(0.5)
 H03B(0.5) H03C(0.5) N03L(0.5) N03M(0.5) C03N(0.5) H03N(0.5) N03O(0.5)
 C03P(0.5) H03P(0.5) C03R(0.5) H03R(0.5) O03S(0.4) C03T(0.5) H03H(0.5)
 H03I(0.5) H03J(0.5) C03U(0.5) H03U(0.5) N03V(0.5) C03W(0.5) H03D(0.5)
 H03E(0.5) H03F(0.5) C03X(0.5) H03X(0.5) C03Z(0.5) H03Z(0.5) C040(0.5)
 H040(0.5) C041(0.5) H041(0.5) N042(0.5) C043(0.5) H04F(0.5) H04G(0.5)
 C044(0.5) H04P(0.5) H04Q(0.5) C045(0.5) H045(0.5) C046(0.5) H046(0.5)
 N047(0.5) C048(0.5) H04C(0.5) H04D(0.5) H04E(0.5) C049(0.5) H049(0.5)
 C04B(0.5) H04L(0.5) C04C(0.5) H04R(0.5) C04D(0.5) H04S(0.5) H04T(0.5)
 H04V(0.5) C04E(0.5) H04W(0.5) H04X(0.5) H04Y(0.5) C04F(0.5) H1(0.5) C04G(0.5)
 H2(0.5) C04H(0.5) H04H(0.5) C04I(0.5) H04M(0.5) H04N(0.5) C04K(0.5) H04O(0.5)
 C04M(0.5) H04A(0.5) H04B(0.5) C04O(0.5) H04Z(0.5) C04U(0.5) H04U(0.5)
 C04Y(0.5) H04I(0.5) H04J(0.5) H04K(0.5) C04Z(0.5) H04(0.5) H(0.5) HA(0.5)
 C050(0.5) H05D(0.5) H05E(0.5) C051(0.5) H05I(0.5) H05J(0.5) C052(0.5)
 H05K(0.5) H05L(0.5) C056(0.5) H05M(0.5) H05N(0.5) H05O(0.5) C057(0.5)
 H05F(0.5) H05G(0.5) H05H(0.5) C058(0.5) H058(0.5) C059(0.5) H05A(0.5)
 H05B(0.5) H05C(0.5) C52(0.5) H52A(0.5) H52B(0.5) H52C(0.5) C25(0.5) H25A(0.5)
 H25B(0.5) C26(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C62(0.5) H62A(0.5) H62B(0.5)
 H62C(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) H0AC(0.5) C161(0.5) H16A(0.5)
 H16B(0.5) H16C(0.5)
7.a Riding coordinates:
 C04D(H04S,H04T,H04V), C056(H05M,H05N,H05O), C059(H05A,H05B,H05C), C52(H52A,
 H52B,H52C), C26(H26A,H26B,H26C), C161(H16A,H16B,H16C)
7.b Secondary CH2 refined with riding coordinates:
 C043(H04F,H04G), C044(H04P,H04Q), C04I(H04M,H04N), C04M(H04A,H04B), C050(H05D,
 H05E), C051(H05I,H05J), C052(H05K,H05L), C25(H25A,H25B)
7.c Me refined with riding coordinates:
 C62(H62A,H62B,H62C)
7.d Aromatic/amide H refined with riding coordinates:
 C036(H036), C037(H037), C038(H038), C03G(H03G), C03N(H03N), C03P(H03P),
 C03R(H03R), C03U(H03U), C03X(H03X), C03Z(H03Z), C040(H040), C041(H041),
 C045(H045), C046(H046), C049(H049), C04B(H04L), C04C(H04R), C04F(H1), C04G(H2),
  C04H(H04H), C04K(H04O), C04O(H04Z), C04U(H04U), C058(H058)
7.e Idealised Me refined as rotating group:
 C03I(H03A,H03B,H03C), C03T(H03H,H03I,H03J), C03W(H03D,H03E,H03F), C048(H04C,
 H04D,H04E), C04E(H04W,H04X,H04Y), C04Y(H04I,H04J,H04K), C04Z(H04,H,HA),
 C057(H05F,H05G,H05H), C0AA(H0AA,H0AB,H0AC)
;
_shelx_res_checksum              20505
_shelx_fab_checksum              30367
_platon_squeeze_special_details
;
A solvent mask was calculated and 944 electrons were 
found in a volume of 2990\%A^3^ in 3 voids per unit cell. 
This is consistent with the presence of 
16[C6N2H11], 0.5[H2O], 0.5[H2O] per Unit Cell 
which account for 986 electrons 
per unit cell.
;
_platon_squeeze_void_probe_radius 1.20
_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 2.245
_oxdiff_exptl_absorpt_empirical_full_min 0.768