data_xef5ttif5
_audit_creation_date              2016-01-20
_audit_creation_method
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
#==============================================================================
#
# SUBMISSION DETAILS
# Name and address of author for correspondence
 
_publ_contact_author_name       'Mazej, Zoran'
_publ_contact_author_address
;
Department of Inorganic Chemistry and Technology
Jožef Stefan Institute
Jamova 39
1000 Ljubljana
SLOVENIA
;
_publ_contact_author_email       'zoran.mazej@ijs.si'
_publ_contact_author_fax         '+38614773155'
_publ_contact_author_phone       '+38614773301'
 
 
_publ_contact_letter
;
 Submission dated :2014-06-17
 
Please consider this CIF submission for publication in Acta Cryst. Section
C.  I certify that all authors have seen and approved of this submission,
that all have made significant scientific contributions to the work reported,
and that all share responsibility and accountability for the results.
 
The CIF has passed the Chester CHECKCIF routines and all possible Alerts
have been responded to.  The CIF also gives a satisfactory PRINTCIF file.
 
When you reply by e-mail with your reference number I will return the
Copyright Transfer Form.
 
The Structure Factor Listing (in CIF format) and any artwork (Schemes,
Figures) as HPGL, PostScript, TIFF or encapsulated PostScript files will be
transferred to Chester by ftp as instructed in Notes for Authors 1.9.
 
<Insert NAME here>
 
 
;
 
_publ_requested_journal              'New J. Chem.'
_publ_requested_category             ?   # one of FI/FM/FO
 
#==============================================================================
#
# TITLE AND AUTHOR LIST
 
_publ_section_title
;
 ?
;
 
_publ_section_title_footnote
;
?
;
 
loop_
_publ_author_name
_publ_author_address
'Mazej, Zoran'
;
Department of Inorganic Chemistry and Technology
Jožef Stefan Institute
Jamova 39 1000 Ljubljana
SLOVENIA
;
 
'Goreshnik, Evgeny'
;
Department of Inorganic Chemistry and Technology
Jožef Stefan Institute
Jamova 39 1000 Ljubljana
SLOVENIA
;
 
#==============================================================================

# TEXT
 
_publ_section_synopsis
; ?
;
# A synopsis (< 40 words) in place of the ? character is REQUIRED for
# inorganic structure papers in Acta Cryst C.
#
_publ_section_abstract
; ?
;
# Replace the ? character with a concise structurally-informative abstract
# The abstract should state the formula and systematic compound name if not
# already in the title.  It should also report any crystallographic symmetry
# (not 1) required of the structure by the space group.  Do not give crystal
# data here.
# -----------------------------------------------------------------------------

_chemical_formula_moiety          'F5 Ti, F5 Xe'
_chemical_formula_sum             'F10 Ti Xe'
_chemical_formula_weight          369.16
_chemical_melting_point           ?

loop_
  _atom_type_symbol
  _atom_type_description
  _atom_type_scat_dispersion_real
  _atom_type_scat_dispersion_imag
  _atom_type_scat_source
 'F' 'F' 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Ti' 'Ti' 0.2776 0.4457 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
 'Xe' 'Xe' -0.4205 1.9578
 '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       'orthorhombic'
_space_group_IT_number            61
_space_group_name_H-M_alt         'P b c a'
_space_group_name_Hall            '-P 2ac 2ab'
loop_
  _space_group_symop_operation_xyz
 'x, y, z'
 '-x+1/2, -y, z+1/2'
 'x+1/2, -y+1/2, -z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x-1/2, y, -z-1/2'
 '-x-1/2, y-1/2, z'
 'x, -y-1/2, z-1/2'

_cell_length_a                    18.139(2)
_cell_length_b                    8.5173(9)
_cell_length_c                    18.1876(16)
_cell_angle_alpha                 90
_cell_angle_beta                  90
_cell_angle_gamma                 90
_cell_volume                      2810.0(5)
_cell_formula_units_Z             16
_cell_measurement_reflns_used     1973
_cell_measurement_temperature     149.97(15)
_cell_measurement_theta_max       27.5280
_cell_measurement_theta_min       4.1680
_shelx_estimated_absorpt_T_max    ?
_shelx_estimated_absorpt_T_min    ?
_exptl_absorpt_coefficient_mu     6.101
_exptl_absorpt_correction_T_max   0.932
_exptl_absorpt_correction_T_min   0.741
_exptl_absorpt_correction_type    analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details    ?
_exptl_crystal_colour             colourless
_exptl_crystal_colour_primary     colourless
_exptl_crystal_density_diffrn     3.491
_exptl_crystal_density_meas       ?
_exptl_crystal_density_method     ?
_exptl_crystal_description        needle
_exptl_crystal_F_000              2656
loop_
  _exptl_crystal_face_index_h
  _exptl_crystal_face_index_k
  _exptl_crystal_face_index_l
  _exptl_crystal_face_perp_dist
 -19 1 -17 0.0153
 19 -1 17 0.0153
 -7 -12 0 0.0728
 4 12 -2 0.0854
 18 -2 18 0.0141
 -18 2 -18 0.0141
 21 0 -14 0.0144
 -21 0 14 0.0144

_exptl_crystal_size_max           0.17
_exptl_crystal_size_mid           0.035
_exptl_crystal_size_min           0.028
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
 -19.0044 1.0066 -16.9876 -0.6465 -0.3302 0.6848
 19.0044 -1.0066 16.9876 0.6465 0.3302 -0.6848
 -7.0197 -11.9933 -0.0042 -0.7154 -0.3426 -0.6663
 4.0186 11.9944 -1.9944 0.6239 0.2765 0.7504
 18.0020 -2.0060 17.9865 0.6096 0.2690 -0.7547
 -18.0020 2.0060 -17.9865 -0.6096 -0.2690 0.7547
 21.0197 -0.0051 -13.9886 -0.1348 0.9779 -0.0184
 -21.0197 0.0051 13.9886 0.1348 -0.9779 0.0184

_exptl_transmission_factor_max    ?
_exptl_transmission_factor_min    ?
_diffrn_reflns_av_R_equivalents   0.0605
_diffrn_reflns_av_unetI/netI      0.0750
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.819
_diffrn_reflns_limit_h_max        16
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_k_max        6
_diffrn_reflns_limit_k_min        -11
_diffrn_reflns_limit_l_max        16
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_number             7823
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.819
_diffrn_reflns_theta_full         25.000
_diffrn_reflns_theta_max          28.895
_diffrn_reflns_theta_min          3.464
_diffrn_ambient_environment       N~2~
_diffrn_ambient_temperature       149.97(15)
_diffrn_detector                  'CCD plate'
_diffrn_detector_area_resol_mean  5.3213
_diffrn_detector_type             Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.819
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -62.00  17.00   1.00  800.00    --    9.00 -57.00-150.00   79
  2  ω     11.00  50.00   1.00  800.00    --    9.00  57.00  30.00   39
;
_diffrn_measurement_device        'four-circle diffractometer'
_diffrn_measurement_device_type   'New Gemini, 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       0.0120372000
_diffrn_orient_matrix_UB_12       0.0525936000
_diffrn_orient_matrix_UB_13       0.0277077000
_diffrn_orient_matrix_UB_21       0.0342788000
_diffrn_orient_matrix_UB_22       0.0085104000
_diffrn_orient_matrix_UB_23       -0.0184050000
_diffrn_orient_matrix_UB_31       -0.0144251000
_diffrn_orient_matrix_UB_32       0.0640050000
_diffrn_orient_matrix_UB_33       -0.0203815000
_diffrn_radiation_monochromator   graphite
_diffrn_radiation_probe           x-ray
_diffrn_radiation_type            MoK\a
_diffrn_radiation_wavelength      0.71073
_diffrn_source                    'fine-focus sealed X-ray tube'
_diffrn_source_type               'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage          0.000
_reflns_Friedel_fraction_full     .
_reflns_Friedel_fraction_max      .
_reflns_number_gt                 2076
_reflns_number_total              3029
_reflns_odcompleteness_completeness 96.31
_reflns_odcompleteness_iscentric  1
_reflns_odcompleteness_theta      26.32
_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 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction         'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_molecular_graphics     'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material   'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement   'ShelXL (Sheldrick, 2008)'
_computing_structure_solution     'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max          7.688
_refine_diff_density_min          -3.278
_refine_diff_density_rms          0.475
_refine_ls_extinction_coef        .
_refine_ls_extinction_method      none
_refine_ls_goodness_of_fit_ref    1.054
_refine_ls_hydrogen_treatment     undef
_refine_ls_matrix_type            full
_refine_ls_number_parameters      217
_refine_ls_number_reflns          3029
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1246
_refine_ls_R_factor_gt            0.0867
_refine_ls_restrained_S_all       1.054
_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)+(0.0751P)²+323.2242P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme       calc
_refine_ls_wR_factor_gt           0.2042
_refine_ls_wR_factor_ref          0.2289
_refine_special_details           ?
_olex2_refinement_description
;
;
_atom_sites_solution_hydrogens    .
_atom_sites_solution_primary      direct
_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
 Xe1 Xe 0.09800(6) 0.23489(13) 0.04110(6) 0.0134(3) Uani 1 1 d . . . . .
 Xe2 Xe 0.12314(6) 0.74511(12) -0.27828(6) 0.0101(3) Uani 1 1 d . . . . .
 Ti1 Ti 0.1596(2) 0.5718(4) -0.06584(19) 0.0158(7) Uani 1 1 d . . . . .
 Ti2 Ti 0.16751(19) 0.1888(4) -0.17260(19) 0.0145(7) Uani 1 1 d . . . . .
 F1 F 0.0574(8) 0.1421(16) 0.1210(7) 0.036(3) Uani 1 1 d . . . . .
 F2 F 0.0725(7) 0.4083(14) 0.0962(7) 0.030(3) Uani 1 1 d . . . . .
 F3 F 0.1790(7) 0.2189(16) 0.1029(7) 0.036(3) Uani 1 1 d . . . . .
 F4 F 0.1117(8) 0.0173(13) 0.0234(8) 0.038(3) Uani 1 1 d . . . . .
 F5 F 0.0015(6) 0.2164(17) 0.0105(6) 0.028(3) Uani 1 1 d . . . . .
 F6 F 0.0697(7) 0.7404(16) -0.3624(6) 0.031(3) Uani 1 1 d . . . . .
 F7 F 0.0490(6) 0.8822(15) -0.2552(7) 0.028(3) Uani 1 1 d . . . . .
 F8 F 0.1719(7) 0.8958(14) -0.3323(6) 0.023(3) Uani 1 1 d . . . . .
 F9 F 0.1743(7) 0.5978(15) -0.3320(7) 0.031(3) Uani 1 1 d . . . . .
 F10 F 0.0572(7) 0.5852(15) -0.2573(7) 0.033(3) Uani 1 1 d . . . . .
 F11 F 0.1523(7) 0.7213(14) 0.0017(6) 0.023(3) Uani 1 1 d . . . . .
 F12 F 0.2574(7) 0.6428(13) -0.0922(6) 0.025(3) Uani 1 1 d . . . . .
 F13 F 0.0723(7) 0.4756(13) -0.0485(7) 0.027(3) Uani 1 1 d . . . . .
 F14 F 0.1980(7) 0.4194(14) -0.0032(7) 0.028(3) Uani 1 1 d . . . . .
 F15 F 0.1199(7) 0.6900(14) -0.1420(7) 0.027(3) Uani 1 1 d . . . . .
 F16 F 0.1779(6) 0.4079(12) -0.1455(7) 0.023(3) Uani 1 1 d . . . . .
 F17 F 0.1013(6) 0.1801(13) -0.0966(7) 0.023(3) Uani 1 1 d . . . . .
 F18 F 0.2489(6) 0.2257(13) -0.2335(5) 0.017(2) Uani 1 1 d . . . . .
 F19 F 0.1014(6) 0.2339(13) -0.2397(6) 0.017(2) Uani 1 1 d . . . . .
 F20 F 0.1658(7) -0.0188(12) -0.1905(6) 0.022(3) Uani 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
 Xe1 F1 1.811(13) . ?
 Xe1 F2 1.844(11) . ?
 Xe1 F3 1.854(12) . ?
 Xe1 F4 1.897(11) . ?
 Xe1 F5 1.844(12) . ?
 Xe1 F14 2.532(13) . ?
 Xe1 F17 2.549(12) . ?
 Xe2 F6 1.812(11) . ?
 Xe2 F7 1.830(11) . ?
 Xe2 F8 1.844(11) . ?
 Xe2 F9 1.841(12) . ?
 Xe2 F10 1.853(12) . ?
 Xe2 F15 2.523(12) . ?
 Xe2 F18 2.465(11) 7_665 ?
 Ti1 F11 1.775(11) . ?
 Ti1 F12 1.935(13) . ?
 Ti1 F13 1.810(12) . ?
 Ti1 F14 1.862(12) . ?
 Ti1 F15 1.858(12) . ?
 Ti1 F16 2.039(12) . ?
 Ti2 F12 2.036(12) 7_655 ?
 Ti2 F16 1.940(11) . ?
 Ti2 F17 1.832(12) . ?
 Ti2 F18 1.873(11) . ?
 Ti2 F19 1.753(10) . ?
 Ti2 F20 1.798(11) . ?
 F12 Ti2 2.036(12) 7_665 ?
 F18 Xe2 2.465(11) 7_655 ?

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
 F1 Xe1 F2 79.1(6) . . ?
 F1 Xe1 F3 78.7(6) . . ?
 F1 Xe1 F4 76.3(6) . . ?
 F1 Xe1 F5 79.6(6) . . ?
 F1 Xe1 F14 144.9(5) . . ?
 F1 Xe1 F17 135.9(5) . . ?
 F2 Xe1 F3 85.9(6) . . ?
 F2 Xe1 F4 155.2(6) . . ?
 F2 Xe1 F5 89.7(6) . . ?
 F2 Xe1 F14 81.7(5) . . ?
 F2 Xe1 F17 133.4(5) . . ?
 F3 Xe1 F4 85.9(6) . . ?
 F3 Xe1 F14 70.8(5) . . ?
 F3 Xe1 F17 124.3(5) . . ?
 F4 Xe1 F14 117.3(5) . . ?
 F4 Xe1 F17 69.6(5) . . ?
 F5 Xe1 F3 158.2(6) . . ?
 F5 Xe1 F4 89.4(6) . . ?
 F5 Xe1 F14 129.6(5) . . ?
 F5 Xe1 F17 73.1(4) . . ?
 F14 Xe1 F17 77.5(4) . . ?
 F6 Xe2 F7 79.3(6) . . ?
 F6 Xe2 F8 79.7(6) . . ?
 F6 Xe2 F9 78.8(6) . . ?
 F6 Xe2 F10 79.2(6) . . ?
 F6 Xe2 F15 144.4(5) . . ?
 F6 Xe2 F18 141.4(5) . 7_665 ?
 F7 Xe2 F8 91.8(6) . . ?
 F7 Xe2 F9 157.9(5) . . ?
 F7 Xe2 F10 87.0(6) . . ?
 F7 Xe2 F15 82.9(5) . . ?
 F7 Xe2 F18 131.2(5) . 7_665 ?
 F8 Xe2 F10 158.7(5) . . ?
 F8 Xe2 F15 131.6(5) . . ?
 F8 Xe2 F18 76.8(4) . 7_665 ?
 F9 Xe2 F8 87.1(6) . . ?
 F9 Xe2 F10 86.2(6) . . ?
 F9 Xe2 F15 114.0(5) . . ?
 F9 Xe2 F18 69.8(4) . 7_665 ?
 F10 Xe2 F15 69.3(5) . . ?
 F10 Xe2 F18 119.4(5) . 7_665 ?
 F18 Xe2 F15 71.6(4) 7_665 . ?
 F11 Ti1 F12 90.9(5) . . ?
 F11 Ti1 F13 98.0(6) . . ?
 F11 Ti1 F14 96.0(6) . . ?
 F11 Ti1 F15 95.7(6) . . ?
 F11 Ti1 F16 174.5(5) . . ?
 F12 Ti1 F16 83.6(5) . . ?
 F13 Ti1 F12 170.6(5) . . ?
 F13 Ti1 F14 84.6(6) . . ?
 F13 Ti1 F15 92.1(6) . . ?
 F13 Ti1 F16 87.5(5) . . ?
 F14 Ti1 F12 91.5(6) . . ?
 F14 Ti1 F16 84.1(5) . . ?
 F15 Ti1 F12 90.0(6) . . ?
 F15 Ti1 F14 168.2(6) . . ?
 F15 Ti1 F16 84.5(5) . . ?
 F16 Ti2 F12 86.4(5) . 7_655 ?
 F17 Ti2 F12 83.6(5) . 7_655 ?
 F17 Ti2 F16 84.9(5) . . ?
 F17 Ti2 F18 165.8(5) . . ?
 F18 Ti2 F12 86.0(5) . 7_655 ?
 F18 Ti2 F16 85.0(5) . . ?
 F19 Ti2 F12 177.8(5) . 7_655 ?
 F19 Ti2 F16 91.8(5) . . ?
 F19 Ti2 F17 94.9(5) . . ?
 F19 Ti2 F18 95.2(5) . . ?
 F19 Ti2 F20 94.5(5) . . ?
 F20 Ti2 F12 87.3(5) . 7_655 ?
 F20 Ti2 F16 173.7(6) . . ?
 F20 Ti2 F17 94.9(5) . . ?
 F20 Ti2 F18 94.1(5) . . ?
 Ti1 F12 Ti2 148.4(7) . 7_665 ?
 Ti1 F14 Xe1 111.0(6) . . ?
 Ti1 F15 Xe2 145.5(6) . . ?
 Ti2 F16 Ti1 145.5(6) . . ?
 Ti2 F17 Xe1 138.5(6) . . ?
 Ti2 F18 Xe2 161.7(6) . 7_655 ?

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
 F11 Ti1 F14 Xe1 98.3(6) . . . . ?
 F11 Ti1 F15 Xe2 146.0(12) . . . . ?
 F12 Ti1 F14 Xe1 -170.6(5) . . . . ?
 F12 Ti1 F15 Xe2 55.1(12) . . . . ?
 F12 Ti2 F17 Xe1 29.7(8) 7_655 . . . ?
 F12 Ti2 F18 Xe2 5.4(18) 7_655 . . 7_655 ?
 F13 Ti1 F14 Xe1 0.8(6) . . . . ?
 F13 Ti1 F15 Xe2 -115.7(12) . . . . ?
 F14 Ti1 F15 Xe2 -42(4) . . . . ?
 F15 Ti1 F14 Xe1 -73(3) . . . . ?
 F16 Ti1 F14 Xe1 -87.2(6) . . . . ?
 F16 Ti1 F15 Xe2 -28.4(12) . . . . ?
 F16 Ti2 F17 Xe1 -57.3(8) . . . . ?
 F16 Ti2 F18 Xe2 92.2(18) . . . 7_655 ?
 F17 Ti2 F18 Xe2 48(3) . . . 7_655 ?
 F18 Ti2 F17 Xe1 -13(3) . . . . ?
 F19 Ti2 F17 Xe1 -148.7(8) . . . . ?
 F19 Ti2 F18 Xe2 -176.4(18) . . . 7_655 ?
 F20 Ti2 F17 Xe1 116.4(8) . . . . ?
 F20 Ti2 F18 Xe2 -81.6(18) . . . 7_655 ?


_shelx_SHELXL_version_number      '2014/7'
_olex2_date_sample_data_collection 2016-01-14
_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 1.259
_oxdiff_exptl_absorpt_empirical_full_min 0.738
