data_xstr0887
_audit_creation_date               2024-11-13
_audit_creation_method
;
Olex2 1.3
(compiled 2019.09.11 svn.r3662 for OlexSys, GUI svn.r5938)
;
_shelx_SHELXL_version_number       '2014/7'
_audit_contact_author_address      ?
_audit_contact_author_email        ?
_audit_contact_author_name         ''
_audit_contact_author_phone        ?
_publ_contact_author_id_orcid      ?
_publ_section_references
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
 (2009), J. Appl. Cryst. 42, 339-341.

Sheldrick, G.M. (2015). Acta Cryst. C71, 3-8.
;
_chemical_name_common              ?
_chemical_name_systematic          xstr0887
_chemical_formula_moiety           'C16 H28 Al Cl N2 O2'
_chemical_formula_sum              'C16 H28 Al Cl N2 O2'
_chemical_formula_weight           342.83
_chemical_melting_point            ?
_chemical_oxdiff_formula           'C16 H28 Al Cl N2 O2 '
_chemical_oxdiff_usercomment       'CEK SPD (isopropyl betaketoimine)'
loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'C' 'C' 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'H' 'H' 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Al' 'Al' 0.2130 0.2455 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Cl' 'Cl' 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'N' 'N' 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'O' 'O' 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system        'monoclinic'
_space_group_IT_number             15
_space_group_name_H-M_alt          'C 1 2/c 1'
_space_group_name_Hall             '-C 2yc'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x, y, -z+1/2'
 'x+1/2, y+1/2, z'
 '-x+1/2, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y, z-1/2'
 '-x+1/2, -y+1/2, -z'
 'x+1/2, -y+1/2, z-1/2'

_cell_length_a                     11.3290(3)
_cell_length_b                     11.3991(3)
_cell_length_c                     14.1862(3)
_cell_angle_alpha                  90
_cell_angle_beta                   94.627(2)
_cell_angle_gamma                  90
_cell_volume                       1826.04(7)
_cell_formula_units_Z              4
_cell_measurement_reflns_used      8510
_cell_measurement_temperature      150
_cell_measurement_theta_max        57.6650
_cell_measurement_theta_min        5.4810
_shelx_estimated_absorpt_T_max     ?
_shelx_estimated_absorpt_T_min     ?
_exptl_absorpt_coefficient_mu      2.381
_exptl_absorpt_correction_T_max    1.00000
_exptl_absorpt_correction_T_min    0.70328
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details     ?
_exptl_crystal_colour              'clear colourless'
_exptl_crystal_colour_lustre       clear
_exptl_crystal_colour_modifier     .
_exptl_crystal_colour_primary      colourless
_exptl_crystal_density_diffrn      1.247
_exptl_crystal_density_meas        ?
_exptl_crystal_density_method      ?
_exptl_crystal_description         block
_exptl_crystal_F_000               736
_exptl_crystal_preparation        
 'reaction of AlCl3 with the lithium salt of the lihand in toluene'
_exptl_crystal_recrystallization_method  'recrystallised from toluene'
_exptl_crystal_size_max            0.35
_exptl_crystal_size_mid            0.2
_exptl_crystal_size_min            0.08
_exptl_transmission_factor_max     ?
_exptl_transmission_factor_min     ?
_diffrn_reflns_av_R_equivalents    0.0214
_diffrn_reflns_av_unetI/netI       0.0096
_diffrn_reflns_Laue_measured_fraction_full  0.996
_diffrn_reflns_Laue_measured_fraction_max  0.996
_diffrn_reflns_limit_h_max         12
_diffrn_reflns_limit_h_min         -12
_diffrn_reflns_limit_k_max         12
_diffrn_reflns_limit_k_min         -12
_diffrn_reflns_limit_l_max         15
_diffrn_reflns_limit_l_min         -15
_diffrn_reflns_number              12190
_diffrn_reflns_point_group_measured_fraction_full  0.996
_diffrn_reflns_point_group_measured_fraction_max  0.996
_diffrn_reflns_theta_full          57.877
_diffrn_reflns_theta_max           57.877
_diffrn_reflns_theta_min           5.514
_diffrn_ambient_environment        N~2~
_diffrn_ambient_temperature        150
_diffrn_detector                   'CCD plate'
_diffrn_detector_area_resol_mean   5.2031
_diffrn_detector_type              Atlas
_diffrn_measured_fraction_theta_full  0.996
_diffrn_measured_fraction_theta_max  0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω     22.00  73.00   1.00    4.00    --    0.00  57.00  60.00   51
  2  ω     43.00 108.00   1.00   16.00    --   74.25  71.00  91.33   65
  3  ω     91.00 117.00   1.00   16.00    --   74.25  61.00  60.00   26
  4  ω     85.00 148.00   1.00   16.00    --   74.25  73.00  21.97   63
  5  ω    122.00 148.00   1.00   16.00    --   74.25  77.00 -30.00   26
  6  ω    102.00 145.00   1.00   16.00    --   74.25 125.00 -90.00   43
  7  ω    104.00 149.00   1.00   16.00    --   74.25  77.00-150.00   45
  8  ω    125.00 150.00   1.00   16.00    --   74.25  77.00-180.00   25
  9  ω     92.00 155.00   1.00   16.00    --   74.25  15.00-150.00   63
 10  ω     93.00 144.00   1.00   16.00    --   74.25  64.00 -20.88   51
 11  ω     95.00 146.00   1.00   16.00    --   74.25 125.00  60.00   51
 12  ω    105.00 147.00   1.00   16.00    --   74.25 125.00  90.00   42
 13  ω    121.00 146.00   1.00   16.00    --   74.25  71.00 174.61   25
 14  ω    105.00 130.00   1.00   16.00    --   74.25 125.00 150.00   25
 15  ω     82.00 145.00   1.00   16.00    --   74.25  77.00 150.00   63
 16  ω     86.00 132.00   1.00   16.00    --   74.25  66.00  10.31   46
 17  ω     87.00 126.00   1.00   16.00    --   74.25  77.00 -60.00   39
 18  ω     80.00 145.00   1.00   16.00    --   74.25  61.00 -90.00   65
 19  ω     52.00  91.00   1.00   16.00    --   74.25 -45.00-180.00   39
 20  ω     69.00 113.00   1.00   16.00    --   74.25-112.00 -50.00   44
 21  ω     35.00 102.00   1.00   16.00    --   74.25 -61.00 -30.00   67
 22  ω     33.00  84.00   1.00   16.00    --   74.25-125.00 120.00   51
 23  ω     16.00 101.00   1.00   16.00    --   74.25 -95.00 120.00   85
 24  ω     46.00  75.00   1.00   16.00    --   74.25  64.00 -20.88   29
 25  ω     44.00  70.00   1.00   16.00    --   74.25  73.00  21.97   26
 26  ω     42.00  68.00   1.00   16.00    --   74.25  77.00 -30.00   26
 27  ω     43.00  68.00   1.00   16.00    --   74.25  77.00 -60.00   25
 28  ω     42.00 108.00   1.00   16.00    --   74.25  77.00 -90.00   66
 29  ω     42.00  94.00   1.00   16.00    --   74.25  77.00-180.00   52
 30  ω     42.00  68.00   1.00   16.00    --   74.25  77.00-120.00   26
 31  ω     42.00  95.00   1.00   16.00    --   74.25  77.00-150.00   53
 32  ω     45.00  75.00   1.00   16.00    --   74.25  61.00 -90.00   30
 33  ω     42.00  68.00   1.00   16.00    --   74.25  77.00   0.00   26
 34  ω     45.00  73.00   1.00   16.00    --   74.25  66.00  10.31   28
 35  ω     42.00 120.00   1.00   16.00    --   74.25  77.00  60.00   78
 36  ω     42.00  68.00   1.00   16.00    --   74.25  77.00 150.00   26
 37  ω     45.00  71.00   1.00   16.00    --   74.25  71.00 174.61   26
 38  ω     44.00 148.00   1.00   16.00    --   74.25  77.00 120.00  104
 39  ω     45.00  72.00   1.00   16.00    --   74.25  61.00  60.00   27
 40  ω     42.00  68.00   1.00   16.00    --   74.25  77.00  90.00   26
 41  ω    -25.00  53.00   1.00    4.00    --    0.00  57.00 150.00   78
 42  ω    -26.00  17.00   1.00    4.00    --    0.00  57.00  60.00   43
 43  ω    -61.00 -34.00   1.00    4.00    --    0.00 178.00 -30.00   27
 44  ω     22.00  50.00   1.00   16.00    --   74.25  15.00-150.00   28
 45  ω     20.00  49.00   1.00   16.00    --   74.25 -45.00-180.00   29
 46  ω      6.00  93.00   1.00   16.00    --   74.25 -77.00-180.00   87
 47  ω    -56.00   6.00   1.00    4.00    --    0.00 -77.00   0.00   62
 48  ω    -88.00 -42.00   1.00    4.00    --    0.00-178.00-180.00   46
;
_diffrn_measurement_device         'four-circle diffractometer'
_diffrn_measurement_device_type    'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method         'ω scans'
_diffrn_orient_matrix_type        
 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11        -0.0347003000
_diffrn_orient_matrix_UB_12        0.0174533000
_diffrn_orient_matrix_UB_13        -0.1063204000
_diffrn_orient_matrix_UB_21        -0.1062240000
_diffrn_orient_matrix_UB_22        -0.0831858000
_diffrn_orient_matrix_UB_23        0.0066327000
_diffrn_orient_matrix_UB_31        -0.0782444000
_diffrn_orient_matrix_UB_32        0.1050825000
_diffrn_orient_matrix_UB_33        0.0228616000
_diffrn_radiation_monochromator    mirror
_diffrn_radiation_probe            x-ray
_diffrn_radiation_type             'Cu K\a'
_diffrn_radiation_wavelength       1.54184
_diffrn_source                     'micro-focus sealed X-ray tube'
_diffrn_source_type                'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage           0.000
_reflns_Friedel_fraction_full      .
_reflns_Friedel_fraction_max       .
_reflns_number_gt                  1199
_reflns_number_total               1267
_reflns_odcompleteness_completeness  77.98
_reflns_odcompleteness_iscentric   1
_reflns_odcompleteness_theta       66.97
_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.
;
_reflns_threshold_expression       'I > 2σ(I)'
_computing_cell_refinement         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction          'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics      'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement    'ShelXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution      'olex2.solve 1.3 (Bourhis et al., 2015)'
_refine_diff_density_max           0.324
_refine_diff_density_min           -0.163
_refine_diff_density_rms           0.036
_refine_ls_extinction_coef         .
_refine_ls_extinction_method       none
_refine_ls_goodness_of_fit_ref     1.052
_refine_ls_hydrogen_treatment      refall
_refine_ls_matrix_type             full
_refine_ls_number_parameters       157
_refine_ls_number_reflns           1267
_refine_ls_number_restraints       0
_refine_ls_R_factor_all            0.0262
_refine_ls_R_factor_gt             0.0247
_refine_ls_restrained_S_all        1.052
_refine_ls_shift/su_max            0.000
_refine_ls_shift/su_mean           0.000
_refine_ls_structure_factor_coef   Fsqd
_refine_ls_weighting_details      
 'w=1/[σ²(Fo²)+(0.0420P)²+1.6837P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme        calc
_refine_ls_wR_factor_gt            0.0697
_refine_ls_wR_factor_ref           0.0712
_refine_special_details            ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens     difmap
_atom_sites_solution_primary       iterative
_atom_sites_solution_secondary     ?
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
 H1 H 0.1428(16) -0.1529(16) 0.0108(14) 0.028(5) Uiso 1 1 d . . . . .
 H4 H 0.2065(15) 0.0686(14) 0.3283(13) 0.022(4) Uiso 1 1 d . . . . .
 H5A H 0.346(2) 0.191(2) 0.2949(17) 0.054(6) Uiso 1 1 d . . . . .
 H5B H 0.379(2) 0.1202(19) 0.2034(16) 0.048(6) Uiso 1 1 d . . . . .
 H5C H 0.264(2) 0.191(2) 0.2044(16) 0.051(6) Uiso 1 1 d . . . . .
 H6A H 0.2950(19) -0.109(2) 0.3560(15) 0.041(6) Uiso 1 1 d . . . . .
 H6B H 0.3895(19) -0.0891(19) 0.2923(16) 0.046(6) Uiso 1 1 d . . . . .
 H6C H 0.3851(17) -0.0100(17) 0.3824(14) 0.034(5) Uiso 1 1 d . . . . .
 H8A H -0.147(2) -0.147(2) -0.0159(16) 0.056(7) Uiso 1 1 d . . . . .
 H8B H -0.0446(19) -0.219(2) -0.0514(17) 0.053(6) Uiso 1 1 d . . . . .
 H8C H -0.1135(19) -0.266(2) 0.0281(16) 0.050(6) Uiso 1 1 d . . . . .
 C1 C 0.11472(15) -0.12283(15) 0.06492(12) 0.0247(4) Uani 1 1 d . . . . .
 C2 C 0.32497(18) -0.0758(2) 0.10466(16) 0.0361(5) Uani 1 1 d . . . . .
 C3 C 0.19930(14) -0.06894(13) 0.13232(11) 0.0219(4) Uani 1 1 d . . . . .
 C4 C 0.25487(14) 0.03596(14) 0.28036(12) 0.0238(4) Uani 1 1 d . . . . .
 C5 C 0.31674(18) 0.14265(17) 0.24179(15) 0.0343(4) Uani 1 1 d . . . . .
 C6 C 0.33815(17) -0.05043(18) 0.33284(14) 0.0311(4) Uani 1 1 d . . . . .
 C7 C -0.00269(14) -0.13424(13) 0.07398(10) 0.0218(4) Uani 1 1 d . . . . .
 C8 C -0.08349(18) -0.19589(19) 0.00188(13) 0.0317(4) Uani 1 1 d . . . . .
 N1 N 0.16759(11) -0.02113(11) 0.20984(9) 0.0194(3) Uani 1 1 d . . . . .
 Al2 Al 0.0000 -0.01855(5) 0.2500 0.0175(2) Uani 1 2 d S T P . .
 Cl1 Cl 0.0000 0.17561(4) 0.2500 0.02434(19) Uani 1 2 d S T P . .
 O1 O -0.05499(9) -0.09479(10) 0.14678(7) 0.0249(3) Uani 1 1 d . . . . .
 H2A H 0.381(3) -0.053(2) 0.148(2) 0.069(8) Uiso 1 1 d . . . . .
 H2B H 0.335(3) -0.132(3) 0.064(2) 0.103(11) Uiso 1 1 d . . . . .
 H2C H 0.334(3) -0.022(3) 0.056(3) 0.116(12) Uiso 1 1 d . . . . .


_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
 C1 H1 0.920(19) . ?
 C1 C3 1.436(2) . ?
 C1 C7 1.353(2) . ?
 C2 C3 1.509(3) . ?
 C2 H2A 0.88(3) . ?
 C2 H2B 0.88(4) . ?
 C2 H2C 0.94(4) . ?
 C3 N1 1.304(2) . ?
 C4 H4 0.981(18) . ?
 C4 C5 1.527(3) . ?
 C4 C6 1.517(2) . ?
 C4 N1 1.498(2) . ?
 C5 H5A 0.97(2) . ?
 C5 H5B 0.96(2) . ?
 C5 H5C 0.94(2) . ?
 C6 H6A 0.90(2) . ?
 C6 H6B 0.96(2) . ?
 C6 H6C 0.96(2) . ?
 C7 C8 1.492(2) . ?
 C7 O1 1.3110(19) . ?
 C8 H8A 0.93(3) . ?
 C8 H8B 0.94(2) . ?
 C8 H8C 0.95(2) . ?
 N1 Al2 2.0260(12) . ?
 Al2 N1 2.0259(12) 2 ?
 Al2 Cl1 2.2132(8) . ?
 Al2 O1 1.7721(11) . ?
 Al2 O1 1.7721(11) 2 ?

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
 C3 C1 H1 117.3(11) . . ?
 C7 C1 H1 116.8(11) . . ?
 C7 C1 C3 125.89(15) . . ?
 C3 C2 H2A 116.5(17) . . ?
 C3 C2 H2B 112(2) . . ?
 C3 C2 H2C 109(2) . . ?
 H2A C2 H2B 123(3) . . ?
 H2A C2 H2C 102(3) . . ?
 H2B C2 H2C 88(3) . . ?
 C1 C3 C2 113.43(15) . . ?
 N1 C3 C1 121.74(15) . . ?
 N1 C3 C2 124.83(16) . . ?
 C5 C4 H4 104.2(10) . . ?
 C6 C4 H4 105.4(10) . . ?
 C6 C4 C5 114.06(15) . . ?
 N1 C4 H4 104.6(10) . . ?
 N1 C4 C5 113.84(14) . . ?
 N1 C4 C6 113.38(14) . . ?
 H5A C5 H5B 111.5(18) . . ?
 H5A C5 H5C 105.8(19) . . ?
 H5B C5 H5C 107.3(19) . . ?
 C4 C5 H5A 108.1(14) . . ?
 C4 C5 H5B 111.8(13) . . ?
 C4 C5 H5C 112.2(13) . . ?
 H6A C6 H6B 104.5(18) . . ?
 H6A C6 H6C 111.8(17) . . ?
 H6B C6 H6C 109.4(17) . . ?
 C4 C6 H6A 108.9(13) . . ?
 C4 C6 H6B 112.8(13) . . ?
 C4 C6 H6C 109.4(11) . . ?
 C1 C7 C8 122.25(15) . . ?
 O1 C7 C1 123.52(14) . . ?
 O1 C7 C8 114.22(14) . . ?
 H8A C8 H8B 110.7(19) . . ?
 H8A C8 H8C 108.2(19) . . ?
 H8B C8 H8C 106.5(19) . . ?
 C7 C8 H8A 108.8(14) . . ?
 C7 C8 H8B 112.3(13) . . ?
 C7 C8 H8C 110.1(13) . . ?
 C3 N1 C4 122.22(13) . . ?
 C3 N1 Al2 124.86(11) . . ?
 C4 N1 Al2 112.90(10) . . ?
 N1 Al2 N1 178.33(8) 2 . ?
 N1 Al2 Cl1 90.83(4) 2 . ?
 N1 Al2 Cl1 90.83(4) . . ?
 O1 Al2 N1 87.15(5) 2 . ?
 O1 Al2 N1 92.03(5) 2 2 ?
 O1 Al2 N1 92.03(5) . . ?
 O1 Al2 N1 87.15(5) . 2 ?
 O1 Al2 Cl1 119.37(4) . . ?
 O1 Al2 Cl1 119.37(4) 2 . ?
 O1 Al2 O1 121.26(8) 2 . ?
 C7 O1 Al2 131.92(10) . . ?

loop_
  _geom_torsion_atom_site_label_1
  _geom_torsion_atom_site_label_2
  _geom_torsion_atom_site_label_3
  _geom_torsion_atom_site_label_4
  _geom_torsion
  _geom_torsion_site_symmetry_1
  _geom_torsion_site_symmetry_2
  _geom_torsion_site_symmetry_3
  _geom_torsion_site_symmetry_4
  _geom_torsion_publ_flag
 C1 C3 N1 C4 -179.62(14) . . . . ?
 C1 C3 N1 Al2 1.9(2) . . . . ?
 C1 C7 O1 Al2 0.6(2) . . . . ?
 C2 C3 N1 C4 1.5(2) . . . . ?
 C2 C3 N1 Al2 -176.99(14) . . . . ?
 C3 C1 C7 C8 -177.53(16) . . . . ?
 C3 C1 C7 O1 1.1(3) . . . . ?
 C5 C4 N1 C3 63.1(2) . . . . ?
 C5 C4 N1 Al2 -118.31(14) . . . . ?
 C6 C4 N1 C3 -69.51(19) . . . . ?
 C6 C4 N1 Al2 109.12(14) . . . . ?
 C7 C1 C3 C2 176.67(17) . . . . ?
 C7 C1 C3 N1 -2.3(3) . . . . ?
 C8 C7 O1 Al2 179.28(12) . . . . ?
 N1 Al2 O1 C7 -179.29(14) 2 . . . ?
 N1 Al2 O1 C7 -0.75(14) . . . . ?
 Cl1 Al2 O1 C7 91.35(13) . . . . ?
 O1 Al2 O1 C7 -88.64(13) 2 . . . ?

_olex2_date_sample_data_collection  2018-08-14
_olex2_exptl_crystal_mounting_method  'nylon loop'
_olex2_submission_original_sample_id  ClAl(OC(CH3)CHC(Me)N(CH3))2
_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  1.366
_oxdiff_exptl_absorpt_empirical_full_min  0.772
