Synthesis, structures and catalytic activity of some BINOL based boronates and boronium salts.
Garg, Shipra; Unruh, Daniel K.; Krempner, Clemens; Dalton transactions (Cambridge, England : 2003) 50 (2021) 5044–5049; doi:10.1039/d1dt00842k

data_7706953
_publ_section_title
;
 Synthesis, structures and catalytic activity of some BINOL based
 boronates and boronium salts.
;
_journal_issue                   14
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5044
_journal_page_last               5049
_journal_paper_doi               10.1039/d1dt00842k
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         '2(C40 H24 B O4), 2(C5 H6 N), 6(C4 H8 O)'
_chemical_formula_sum            'C114 H108 B2 N2 O14'
_chemical_formula_weight         1751.64
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-02-24
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2021-03-08 deposited with the CCDC.	2021-03-23 downloaded from the CCDC.
;
_cell_angle_alpha                65.7730(10)
_cell_angle_beta                 82.0400(10)
_cell_angle_gamma                68.4450(10)
_cell_formula_units_Z            1
_cell_length_a                   11.16170(10)
_cell_length_b                   14.9858(2)
_cell_length_c                   15.9416(2)
_cell_measurement_reflns_used    49385
_cell_measurement_temperature    99.9(4)
_cell_measurement_theta_max      76.9140
_cell_measurement_theta_min      3.0350
_cell_volume                     2261.36(5)
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      99.9(4)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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    -72.00  25.00   0.50    0.45    --  -47.95  81.00 145.00  194
  2  \w    -21.00  72.00   0.50    0.45    --   47.95 -81.00  23.00  186
  3  \w   -111.00 -13.00   0.50    1.80    --  -86.25  81.00 145.00  196
  4  \w   -159.00 -79.00   0.50    1.80    --  -86.25 -81.00  23.00  160
  5  \w    101.00 178.00   0.50    1.80    --  107.74  81.00 145.00  154
  6  \w     35.00 132.00   0.50    1.80    --  107.74 -81.00  23.00  194
  7  \w    -49.00 -17.00   0.50    0.45    --    2.00 132.00   0.75   64
  8  \w    -21.00  14.00   0.50    0.45    --   14.00 102.00 -72.06   70
  9  \w    -13.00  14.00   0.50    0.45    --   22.00 102.00-174.80   54
 10  \w      9.00  43.00   0.50    0.45    --   34.00  82.00  63.02   68
 11  \w      8.00  39.00   0.50    0.45    --   38.00  92.00  88.78   62
 12  \w     14.00  43.00   0.50    0.45    --   42.00  88.00 -22.02   58
 13  \w     17.00  43.00   0.50    0.45    --   46.00  90.00-179.86   52
 14  \w     17.00  43.00   0.50    0.45    --   46.00  90.00 -93.68   52
 15  \w    -41.00  25.00   0.50    0.45    --  -47.95  38.00-120.00  132
 16  \w     35.00 122.00   0.50    0.45    --   47.95  19.00  60.00  174
 17  \w     35.00 122.00   0.50    0.45    --   47.95  19.00-180.00  174
 18  \w     34.00  96.00   0.50    0.45    --   47.95-125.00  30.00  124
 19  \w   -122.00 -27.00   0.50    0.45    --  -50.00 -77.00-164.97  190
 20  \w   -126.00 -31.00   0.50    0.45    --  -54.00 -77.00 -34.19  190
 21  \w     31.00 126.00   0.50    0.45    --   54.00  77.00 -26.24  190
 22  \w     32.00 126.00   0.50    0.45    --   54.00  76.00 148.53  188
 23  \w   -131.00 -35.00   0.50    0.45    --  -58.00 -76.00 146.43  192
 24  \w   -131.00 -37.00   0.50    0.45    --  -58.00 -73.00-176.10  188
 25  \w   -131.00 -35.00   0.50    0.45    --  -58.00 -76.00-107.19  192
 26  \w     35.00 131.00   0.50    0.45    --   58.00  77.00  25.31  192
 27  \w     36.00 131.00   0.50    0.45    --   58.00  76.00  64.11  190
 28  \w    -67.00 -41.00   0.50    0.45    --  -62.00 -73.00 168.60   52
 29  \w    -73.00 -47.00   0.50    0.45    --  -66.00 -67.00  -0.37   52
 30  \w    -83.00 -46.00   0.50    0.45    --  -66.00 -70.00 -32.01   74
 31  \w     43.00  80.00   0.50    0.45    --   66.00  77.00  78.57   74
 32  \w    111.00 136.00   0.50    0.45    --   66.00  75.00 -38.68   50
 33  \w     43.00  78.00   0.50    0.45    --   66.00  77.00 133.21   70
 34  \w     45.00  71.00   0.50    0.45    --   66.00  75.00 -38.68   52
 35  \w     44.00  71.00   0.50    0.45    --   66.00  77.00 101.07   54
 36  \w     47.00  84.00   0.50    0.45    --   70.00  77.00 -26.16   74
 37  \w     49.00  75.00   0.50    0.45    --   70.00  75.00 116.07   52
 38  \w     47.00  73.00   0.50    0.45    --   70.00  77.00-135.25   52
 39  \w     48.00  85.00   0.50    0.45    --   70.00  75.00 -96.75   74
 40  \w    -82.00 -52.00   0.50    1.80    --  -74.00 -74.00 -85.26   60
 41  \w    -77.00 -52.00   0.50    1.80    --  -74.00 -75.00 -25.19   50
 42  \w    -77.00 -52.00   0.50    1.80    --  -74.00 -75.00  42.35   50
 43  \w   -140.00-114.00   0.50    1.80    --  -74.00 -75.00 -25.19   52
 44  \w    -84.00 -58.00   0.50    1.80    --  -78.00 -69.00 150.47   52
 45  \w    -83.00 -57.00   0.50    1.80    --  -78.00 -72.00 179.79   52
 46  \w    -82.00 -56.00   0.50    1.80    --  -78.00 -74.00  13.16   52
 47  \w    -89.00 -64.00   0.50    1.80    --  -86.00 -74.00-167.53   50
 48  \w    -93.00 -63.00   0.50    1.80    --  -86.00 -76.00  78.97   60
 49  \w   -155.00-129.00   0.50    1.80    --  -86.00 -76.00  78.97   52
 50  \w   -138.00-112.00   0.50    1.80    --  -86.25 -77.00 150.00   52
 51  \w   -102.00 -64.00   0.50    1.80    --  -86.25 -76.00  63.87   76
 52  \w   -142.00-116.00   0.50    1.80    --  -86.25 -76.00  63.87   52
 53  \w   -103.00 -65.00   0.50    1.80    --  -86.25 -76.00  47.46   76
 54  \w    -89.00 -63.00   0.50    1.80    --  -86.25 -77.00-180.00   52
 55  \w   -158.00-124.00   0.50    1.80    --  -86.25 -76.00  47.46   68
 56  \w    -93.00 -68.00   0.50    1.80    --  -86.25 -66.00 149.96   50
 57  \w   -157.00-107.00   0.50    1.80    --  -86.25 -66.00 149.96  100
 58  \w    -91.00 -65.00   0.50    1.80    --  -86.25 -77.00-120.00   52
 59  \w    -98.00 -64.00   0.50    1.80    --  -86.25 -75.00 126.89   68
 60  \w   -111.00 -65.00   0.50    1.80    --  -86.25 -74.00 109.24   92
 61  \w   -110.00 -65.00   0.50    1.80    --  -86.25 -74.00   5.51   90
 62  \w    -95.00 -68.00   0.50    1.80    --  -86.25 -66.00 -63.00   54
 63  \w   -151.00-126.00   0.50    1.80    --  -86.25 -66.00 -63.00   50
 64  \w   -105.00 -65.00   0.50    1.80    --  -86.25 -72.00-137.28   80
 65  \w    -89.00 -63.00   0.50    1.80    --  -86.25 -77.00 150.00   52
 66  \w    -91.00 -65.00   0.50    1.80    --  -86.25 -74.00 -99.37   52
 67  \w   -124.00 -99.00   0.50    1.80    --  -86.25 -66.00 -63.00   50
 68  \w    -97.00 -65.00   0.50    1.80    --  -86.25 -75.00-146.67   64
 69  \w   -102.00 -64.00   0.50    1.80    --  -86.25 -75.00 -11.74   76
 70  \w   -158.00 -64.00   0.50    1.80    --  -86.25 -76.00 -87.01  188
 71  \w    -97.00 -63.00   0.50    1.80    --  -86.25 -77.00 -30.00   68
 72  \w    -89.00 -64.00   0.50    1.80    --  -86.25 -75.00 -55.41   50
 73  \w    -96.00 -65.00   0.50    1.80    --  -86.25 -74.00  88.34   62
 74  \w   -155.00-110.00   0.50    1.80    --  -86.25 -77.00 -30.00   90
 75  \w     70.00 162.00   0.50    1.80    --   90.00  71.00 136.13  184
 76  \w     81.00 166.00   0.50    1.80    --   94.00  53.00  -1.33  170
 77  \w     72.00  98.00   0.50    1.80    --  107.74 -99.00-120.00   52
 78  \w     36.00  63.00   0.50    1.80    --  107.74 -99.00-120.00   54
 79  \w     36.00 106.00   0.50    1.80    --  107.74 -99.00-180.00  140
 80  \w     96.00 173.00   0.50    1.80    --  107.74  57.00  60.00  154
 81  \w     67.00 111.00   0.50    1.80    --  107.74-125.00-180.00   88
 82  \w     37.00 100.00   0.50    1.80    --  107.74 -77.00-180.00  126
 83  \w     85.00 177.00   0.50    1.80    --  107.74  77.00-120.00  184
 84  \w     35.00  61.00   0.50    1.80    --  107.74-125.00-180.00   52
 85  \w     75.00 101.00   0.50    1.80    --  107.74 -99.00 -30.00   52
 86  \w     38.00  72.00   0.50    1.80    --  107.74 -99.00 -30.00   68
 87  \w    101.00 174.00   0.50    1.80    --  107.74  57.00 -60.00  146
 88  \w     93.00 165.00   0.50    1.80    --  107.74  57.00-180.00  144
 89  \w     35.00 105.00   0.50    1.80    --  107.74 -99.00  30.00  140
 90  \w    141.00 177.00   0.50    1.80    --  107.74  77.00   0.00   72
 91  \w     85.00 134.00   0.50    1.80    --  107.74  77.00   0.00   98
 92  \w     36.00  63.00   0.50    1.80    --  107.74 -99.00  90.00   54
 93  \w     92.00 177.00   0.50    1.80    --  107.74  77.00-150.00  170
 94  \w     39.00 106.00   0.50    1.80    --  107.74 -99.00 120.00  134
 95  \w     81.00 111.00   0.50    1.80    --  107.74-125.00 -60.00   60
 96  \w     36.00 106.00   0.50    1.80    --  107.74 -99.00 -60.00  140
 97  \w    113.00 178.00   0.50    1.80    --  107.74  77.00  30.00  130
 98  \w     48.00  76.00   0.50    1.80    --  107.74-125.00 -60.00   56
 99  \w     89.00 173.00   0.50    1.80    --  107.74  77.00 -90.00  168
100  \w     86.00 164.00   0.50    1.80    --  107.74  77.00  90.00  156
101  \w     41.00  68.00   0.50    1.80    --  107.74 -57.00 -60.00   54
102  \w     86.00 173.00   0.50    1.80    --  107.74  77.00 150.00  174
103  \w    124.00 168.00   0.50    1.80    --  107.74  19.00-120.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0330344000
_diffrn_orient_matrix_UB_12      -0.0871857000
_diffrn_orient_matrix_UB_13      -0.0084501000
_diffrn_orient_matrix_UB_21      0.0736079000
_diffrn_orient_matrix_UB_22      0.0149815000
_diffrn_orient_matrix_UB_23      -0.0911328000
_diffrn_orient_matrix_UB_31      0.1245711000
_diffrn_orient_matrix_UB_32      -0.0811569000
_diffrn_orient_matrix_UB_33      0.0534367000
_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  0.0468
_diffrn_reflns_av_unetI/netI     0.0381
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            66406
_diffrn_reflns_point_group_measured_fraction_full 0.953
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        67.061
_diffrn_reflns_theta_max         67.061
_diffrn_reflns_theta_min         3.040
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
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    1.286
_exptl_crystal_description       irregular
_exptl_crystal_F_000             928
_exptl_crystal_recrystallization_method
'Slow evaporation from a mixture of THF and pyridine'
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.146
_exptl_crystal_size_min          0.071
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.036
_refine_ls_abs_structure_details
;
 Flack x determined using 6290 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.04(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1267
_refine_ls_number_reflns         15364
_refine_ls_number_restraints     513
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0367
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0581P)^2^+0.2331P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0944
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.907
_reflns_Friedel_fraction_max     0.907
_reflns_number_gt                14396
_reflns_number_total             15364
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1dt00842k2.cif
_cod_data_source_block           R-8
_cod_depositor_comments
'Adding full bibliography for 7706949--7706955.cif.'
_cod_database_code               7706953
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C120  H120  B6  N6  O12  '
_shelx_estimated_absorpt_t_max   0.954
_shelx_estimated_absorpt_t_min   0.890
_reflns_odcompleteness_completeness 99.86
_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, All C(H,H,H,H) groups, All N(H) groups
2. Restrained distances
 C101-C100 = C101-C115 = C99-C100 = C115-C116 = C107-C108 = C107-C118 = C108-
 C109 = C118-C117 = C110-C109 = C110-C117 = C114_$1-C113_$1 = C114_$1-C120_$1 =
 C112_$1-C113_$1 = C112_$1-C120_$1 = C111_$1-C112_$1 = C119_$1-C112_$1 = C106-
 C105 = C106-C121 = C104-C105 = C104-C121
 1.49962 with sigma of 0.02
 O11-C99 = O11-C102 = O11-C116 = O14A_$1-C114_$1 = O14B_$1-C114_$1 = O14A_$1-
 C111_$1 = O14B_$1-C119_$1
 1.44674 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O11 \\sim C100 \\sim C99 \\sim C101 \\sim C102 \\sim C115 \\sim C116: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O13 \\sim C107 \\sim C108 \\sim C109 \\sim C110 \\sim C117 \\sim C118: within
2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
O14B \\sim C111 \\sim C112 \\sim C113 \\sim C114 \\sim C119 \\sim O14A \\sim
C120: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02 within
2A
C103 \\sim C104 \\sim C105 \\sim C121 \\sim C106 \\sim O12: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02 within 2A
4. Rigid body (RIGU) restrains
 O11, C100, C99, C101, C102, C115, C116
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O13, C107, C108, C109, C110, C117, C118
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O14B, C111, C112, C113, C114, C119, O14A, C120
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O12, C103, C104, C106, C105, C121
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(H10M)=Sof(H10N)=Sof(C115)=Sof(H11W)=Sof(H11X)=Sof(C116)=Sof(H11Y)=Sof(HC)=
 1-FVAR(1)
 Sof(C99)=Sof(H99A)=Sof(H99B)=Sof(C100)=Sof(H10I)=Sof(H10J)=Sof(H10K)=
 Sof(H10L)=FVAR(1)
 Sof(H10C)=Sof(H10D)=Sof(H11Q)=Sof(H11R)=Sof(C117)=Sof(H11S)=Sof(H11T)=
 Sof(C118)=Sof(H11U)=Sof(H11V)=1-FVAR(4)
 Sof(H10A)=Sof(H10B)=Sof(C108)=Sof(H10E)=Sof(H10F)=Sof(C109)=Sof(H10G)=
 Sof(H10H)=Sof(H11O)=Sof(H11P)=FVAR(4)
 Sof(H11E)=Sof(H11F)=Sof(H11K)=Sof(H11L)=Sof(O14B)=Sof(C119)=Sof(H11M)=
 Sof(H11N)=Sof(C120)=Sof(H12A)=Sof(H12B)=1-FVAR(5)
 Sof(O14A)=Sof(C111)=Sof(H11A)=Sof(H11B)=Sof(H11C)=Sof(H11D)=Sof(C113)=
 Sof(H11G)=Sof(H11H)=Sof(H11I)=Sof(H11J)=FVAR(5)
 Sof(H10U)=Sof(H10V)=Sof(HA)=Sof(HB)=Sof(C121)=Sof(H12C)=Sof(H12D)=1-FVAR(6)
 Sof(H10S)=Sof(H10T)=Sof(C105)=Sof(H10W)=Sof(H10X)=Sof(H10Y)=Sof(H)=FVAR(6)
6.a Secondary CH2 refined with riding coordinates:
 C91(H91A,H91B), C92(H92A,H92B), C93(H93A,H93B), C94(H94A,H94B), C107(H10A,
 H10B), C107(H10C,H10D), C108(H10E,H10F), C109(H10G,H10H), C110(H11O,H11P),
 C110(H11Q,H11R), C117(H11S,H11T), C118(H11U,H11V), C103(H10Q,H10R), C104(H10S,
 H10T), C104(H10U,H10V), C105(H10W,H10X), C106(H10Y,H), C106(HA,HB), C121(H12C,
 H12D), C95(H95A,H95B), C96(H96A,H96B), C97(H97A,H97B), C98(H98A,H98B),
 C99(H99A,H99B), C100(H10I,H10J), C101(H10K,H10L), C101(H10M,H10N), C102(H10O,
 H10P), C115(H11W,H11X), C116(H11Y,HC), C111(H11A,H11B), C112(H11C,H11D),
 C112(H11E,H11F), C113(H11G,H11H), C114(H11I,H11J), C114(H11K,H11L), C119(H11M,
 H11N), C120(H12A,H12B)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14),
 C17(H17), C18(H18), C19(H19), C20(H20), C23(H23), C24(H24), C27(H27), C28(H28),
  C29(H29), C30(H30), C33(H33), C34(H34), C37(H37), C38(H38), C39(H39),
 C40(H40), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49), C50(H50), C53(H53),
  C54(H54), C57(H57), C58(H58), C59(H59), C60(H60), C63(H63), C64(H64),
 C67(H67), C68(H68), C69(H69), C70(H70), C73(H73), C74(H74), C77(H77), C78(H78),
  C79(H79), C80(H80), N2(H2), C86(H86), C87(H87), C88(H88), C89(H89), C90(H90),
 N1(H1), C81(H81), C82(H82), C83(H83), C84(H84), C85(H85)
;
_shelx_res_checksum              15996
_shelx_hkl_checksum              15339
_olex2_exptl_crystal_mounting_method 'MiTeGen 75 micron MicroLoop'
_olex2_submission_original_sample_id kre21_06
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_diffrn_reflns_filtered   4854
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.949
_oxdiff_exptl_absorpt_empirical_full_min 0.671