BEDT-TTF radical-cation salts with tris(oxalato)chromate and guest additives.
Blundell, Toby J.; Ogar, Joseph O.; Brannan, Michael J.; Rusbridge, Elizabeth K.; Wallis, John D.; Akutsu, Hiroki; Nakazawa, Yasuhiro; Imajo, Shusaku; Martin, Lee; RSC advances 14 (2024) 18444–18452; doi:10.1039/d4ra03425b

data_7248851
_publ_section_title
;
 BEDT-TTF radical-cation salts with tris(oxalato)chromate and guest
 additives.
;
_journal_issue                   26
_journal_name_full               'RSC advances'
_journal_page_first              18444
_journal_page_last               18452
_journal_paper_doi               10.1039/d4ra03425b
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         'C6 Cr O12, 4(C10 H8 S8), 0.5(H4 N2), C7 H8'
_chemical_formula_sum            'C53 H42 Cr N O12 S32'
_chemical_formula_weight         1962.79
_chemical_name_systematic        EKR126
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2024-04-12
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2024-04-12 deposited with the CCDC.	2024-05-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.3500(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.24380(10)
_cell_length_b                   19.8060(2)
_cell_length_c                   35.2267(3)
_cell_measurement_reflns_used    134497
_cell_measurement_temperature    119.99(10)
_cell_measurement_theta_max      79.6880
_cell_measurement_theta_min      2.4950
_cell_volume                     7126.51(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.60a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.60a (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  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      119.99(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 100'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.956
_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     43.00 101.00   0.50    0.05    --  107.79 -77.00-180.00  116
  2  \w     34.00  65.00   0.50    0.05    --  107.79 -57.00 -60.00   62
  3  \w     22.00  69.00   0.50    0.05    --   94.86 -57.00 120.00   94
  4  \w     34.00  63.00   0.50    0.05    --  107.79 -57.00 -30.00   58
  5  \w     20.00  46.00   0.50    0.05    --   94.86 -38.00-150.00   52
  6  \w     20.00  46.00   0.50    0.05    --   94.86 -38.00-180.00   52
  7  \w     94.00 150.00   0.50    0.05    --   94.86 104.00-121.00  112
  8  \w    100.00 151.00   0.50    0.05    --  107.79 104.00-121.00  102
  9  \w     19.00  46.00   0.50    0.05    --   94.86 -38.00 -60.00   54
 10  \w    -23.00  26.00   0.50    0.05    --   52.11 -19.00 -90.00   98
 11  \w     20.00  45.00   0.50    0.05    --   94.86 -38.00  30.00   50
 12  \w     19.00  45.00   0.50    0.05    --   94.86 -38.00 150.00   52
 13  \w     23.00  48.00   0.50    0.05    --   52.11-104.00 137.00   50
 14  \w     49.00  74.00   0.50    0.05    --  107.79-104.00 137.00   50
 15  \w     55.00 107.00   0.50    0.05    --   94.86-104.00 137.00  104
 16  \w    -99.00 -66.00   0.50    0.05    --  -87.61 -77.00-150.00   66
 17  \w   -147.00-113.00   0.50    0.05    --  -87.61 -77.00-150.00   68
 18  \w   -122.00 -96.00   0.50    0.05    --  -87.61-104.00 137.00   52
 19  \w    -36.00  -4.00   0.50    0.05    --  -53.61 104.00-121.00   64
 20  \w   -106.00 -20.00   0.50    0.05    --  -87.61 104.00-121.00  172
 21  \w    -40.00 -14.00   0.50    0.05    --  -87.61  38.00 -30.00   52
 22  \w    -37.00 -12.00   0.50    0.05    --  -87.61  38.00  90.00   50
 23  \w    -21.00  13.00   0.50    0.05    --  -53.61  19.00 -30.00   68
 24  \w    -17.00  19.00   0.50    0.05    --  -53.61  19.00-120.00   72
 25  \w    -19.00  15.00   0.50    0.05    --  -53.61  19.00-180.00   68
 26  \w    -40.00 -11.00   0.50    0.05    --  -87.61  38.00-180.00   58
 27  \w     40.00 126.00   0.50    0.10    --   52.36  38.00 150.00  172
 28  \w    -23.00  16.00   0.50    0.10    --  -53.86  19.00-150.00   78
 29  \w    -15.00  12.00   0.50    0.10    --  -53.86  19.00 -90.00   54
 30  \w   -151.00-126.00   0.50    0.40    --  -84.00 -67.00 -62.78   50
 31  \w    -95.00 -70.00   0.50    0.40    --  -84.00 -67.00 -62.78   50
 32  \w   -164.00 -75.00   0.50    0.40    --  -87.61 -38.00  30.00  178
 33  \w    -40.00 -13.00   0.50    0.40    --  -87.61  38.00-120.00   54
 34  \w   -148.00 -99.00   0.50    0.40    --  -87.61 -99.00  30.00   98
 35  \w    -97.00 -71.00   0.50    0.40    --  -92.00 -73.00-175.59   52
 36  \w    119.00 153.00   0.50    0.40    --   94.86  38.00  60.00   68
 37  \w     81.00 106.00   0.50    0.40    --   94.86 -99.00-120.00   50
 38  \w     76.00 102.00   0.50    0.40    --   94.86 -77.00 120.00   52
 39  \w     31.00  57.00   0.50    0.40    --   94.86 -77.00 120.00   52
 40  \w     72.00 115.00   0.50    0.40    --   94.86  77.00-180.00   86
 41  \w     23.00  66.00   0.50    0.40    --   94.86 -57.00  30.00   86
 42  \w   -103.00 -76.00   0.50    0.40    --  -96.00 -73.00 176.86   54
 43  \w   -164.00-139.00   0.50    0.40    --  -96.00 -73.00 176.86   50
 44  \w     69.00 109.00   0.50    0.40    --  101.32-115.00 -45.80   80
 45  \w     42.00  68.00   0.50    0.40    --  101.32-115.00 -45.80   52
 46  \w     40.00  66.00   0.50    0.40    --  107.79 -57.00 -90.00   52
 47  \w     34.00  59.00   0.50    0.40    --  107.79 -57.00  60.00   50
 48  \w     50.00 104.00   0.50    0.40    --  107.79 -99.00  60.00  108
 49  \w      7.00  34.00   0.50    0.10    --   40.00  94.00 -54.10   54
 50  \w      7.00  34.00   0.50    0.10    --   40.00  94.00-122.40   54
 51  \w     17.00  43.00   0.50    0.10    --   48.00  90.00 -18.21   52
 52  \w     17.00  43.00   0.50    0.10    --   48.00  90.00 125.58   52
 53  \w     17.00  43.00   0.50    0.10    --   48.00  90.00  83.28   52
 54  \w     45.00 135.00   0.50    0.10    --   68.00  77.00  -8.94  180
 55  \w   -135.00 -45.00   0.50    0.10    --  -68.00 -76.00-114.00  180
 56  \w     47.00 136.00   0.50    0.10    --   68.00  74.00  94.47  178
 57  \w   -148.00 -59.00   0.50    0.40    --  -76.00 -62.00-168.48  178
 58  \w   -145.00 -56.00   0.50    0.40    --  -76.00 -72.00  47.61  178
 59  \w   -147.00 -58.00   0.50    0.40    --  -76.00 -64.00 154.85  178
 60  \w   -143.00 -53.00   0.50    0.40    --  -76.00 -76.00  22.87  180
 61  \w   -147.00 -58.00   0.50    0.40    --  -76.00 -66.00 -75.78  178
 62  \w   -148.00 -59.00   0.50    0.40    --  -80.00 -74.00 -38.05  178
 63  \w   -147.00 -58.00   0.50    0.40    --  -80.00 -75.00 136.08  178
 64  \w   -154.00 -66.00   0.50    0.40    --  -84.00 -67.00  82.48  176
 65  \w   -155.00 -66.00   0.50    0.40    --  -84.00 -64.00  28.58  178
 66  \w   -150.00 -61.00   0.50    0.40    --  -84.00 -77.00 116.54  178
 67  \w   -158.00 -68.00   0.50    0.40    --  -84.00 -56.00-114.12  180
 68  \w   -155.00 -66.00   0.50    0.40    --  -84.00 -65.00 -10.46  178
 69  \w   -156.00 -67.00   0.50    0.40    --  -84.00 -62.00-143.19  178
 70  \w   -164.00 -75.00   0.50    0.40    --  -87.61 -38.00 -60.00  178
 71  \w     29.00 106.00   0.50    0.40    --   94.86 -99.00  30.00  154
 72  \w     72.00 161.00   0.50    0.40    --   94.86  77.00 120.00  178
 73  \w     19.00  46.00   0.50    0.40    --   94.86 -38.00   0.00   54
 74  \w     34.00  69.00   0.50    0.40    --  107.79 -57.00  60.00   70
 75  \w     42.00 106.00   0.50    0.40    --  107.79 -99.00 -30.00  128
 76  \w   -144.00-119.00   0.50    0.40    --  -87.61-104.00 137.00   50
 77  \w     40.00  66.00   0.50    0.10    --   52.36  57.00  90.00   52
 78  \w    -42.00 -16.00   0.50    0.10    --    4.00 118.00  84.52   52
 79  \w    -46.00 -21.00   0.50    0.10    --    4.00 124.00 -22.93   50
 80  \w    -34.00  -8.00   0.50    0.10    --   12.00 118.00 -84.57   52
 81  \w    -59.00 -32.00   0.50    0.10    --   16.00 163.00  88.04   54
 82  \w     -6.00  19.00   0.50    0.10    --   28.00  95.00-154.02   50
 83  \w    -62.00 -22.00   0.50    0.10    --  -53.86  57.00  60.00   80
 84  \w    -57.00 -31.00   0.50    0.10    --  -53.86 -77.00 -90.00   52
 85  \w     33.00  59.00   0.50    0.10    --   56.00  77.00  80.80   52
 86  \w     33.00  70.00   0.50    0.10    --   56.00  77.00-141.89   74
 87  \w     33.00  59.00   0.50    0.10    --   56.00  77.00 142.65   52
 88  \w     37.00  63.00   0.50    0.10    --   60.00  77.00  94.90   52
 89  \w     37.00  62.00   0.50    0.10    --   60.00  77.00-103.73   50
 90  \w     37.00  63.00   0.50    0.10    --   60.00  77.00 -76.22   52
 91  \w     37.00  63.00   0.50    0.10    --   60.00  77.00-174.63   52
 92  \w     38.00  64.00   0.50    0.10    --   60.00  77.00  16.64   52
 93  \w     44.00  69.00   0.50    0.10    --   64.00  73.00  -7.47   50
 94  \w     41.00  67.00   0.50    0.10    --   64.00  77.00  30.10   52
 95  \w     45.00  71.00   0.50    0.10    --   68.00  77.00 153.90   52
 96  \w   -115.00 -65.00   0.50    0.40    --  -84.00 -70.00 118.49  100
 97  \w    -87.00 -61.00   0.50    0.40    --  -84.00 -77.00 -83.27   52
 98  \w    -86.00 -61.00   0.50    0.40    --  -84.00 -77.00  58.14   50
 99  \w    -88.00 -63.00   0.50    0.40    --  -84.00 -73.00-176.18   50
100  \w   -134.00-108.00   0.50    0.40    --  -84.00 -73.00-176.18   52
101  \w   -120.00 -94.00   0.50    0.40    --  -87.61 -77.00 -90.00   52
102  \w   -136.00-110.00   0.50    0.40    --  -87.61 -77.00 -30.00   52
103  \w    -90.00 -65.00   0.50    0.40    --  -87.61 -77.00  90.00   50
104  \w   -114.00 -65.00   0.50    0.40    --  -87.61 -77.00  30.00   98
105  \w    -92.00 -66.00   0.50    0.40    --  -87.61 -77.00   0.00   52
106  \w    -91.00 -65.00   0.50    0.40    --  -87.61 -77.00 -30.00   52
107  \w    -90.00 -65.00   0.50    0.40    --  -87.61 -77.00 -90.00   50
108  \w    -99.00 -65.00   0.50    0.40    --  -87.61 -77.00 -60.00   68
109  \w    -95.00 -70.00   0.50    0.40    --  -88.00 -68.00-118.23   50
110  \w   -141.00-115.00   0.50    0.40    --  -88.00 -68.00-118.23   52
111  \w    -99.00 -69.00   0.50    0.40    --  -92.00 -76.00 165.13   60
112  \w   -148.00-122.00   0.50    0.40    --  -92.00 -76.00 165.13   52
113  \w    -49.00 -10.00   0.50    0.10    --    0.00 121.00 -78.20   78
114  \w    -51.00 -16.00   0.50    0.10    --    4.00 130.00  85.88   70
115  \w    -59.00 -32.00   0.50    0.10    --   16.00 163.00  88.04   54
116  \w     -6.00  31.00   0.50    0.10    --   28.00  95.00-154.02   74
117  \w     30.00 119.00   0.50    0.10    --   52.36  77.00  60.00  178
118  \w    -63.00  20.00   0.50    0.10    --  -53.86  57.00  60.00  166
119  \w     34.00 123.00   0.50    0.10    --   56.00  76.00   7.65  178
120  \w     33.00 123.00   0.50    0.10    --   56.00  77.00-118.34  180
121  \w     34.00 123.00   0.50    0.10    --   56.00  76.00-130.58  178
122  \w     33.00 123.00   0.50    0.10    --   56.00  77.00 -15.66  180
123  \w     40.00 128.00   0.50    0.10    --   60.00  73.00 128.59  176
124  \w     37.00 127.00   0.50    0.10    --   60.00  77.00  41.47  180
125  \w     38.00 127.00   0.50    0.10    --   60.00  76.00 -98.00  178
126  \w     42.00 131.00   0.50    0.10    --   64.00  76.00 173.25  178
127  \w     41.00 131.00   0.50    0.10    --   64.00  77.00 159.10  180
128  \w     45.00 135.00   0.50    0.10    --   68.00  77.00  57.87  180
129  \w     46.00 135.00   0.50    0.10    --   68.00  76.00  80.95  178
130  \w     46.00 135.00   0.50    0.10    --   68.00  76.00  30.35  178
131  \w   -142.00 -54.00   0.50    0.10    --  -72.00 -68.00  71.00  176
132  \w     54.00 143.00   0.50    0.10    --   72.00  66.00-168.79  178
133  \w     49.00 139.00   0.50    0.10    --   72.00  77.00 -73.94  180
134  \w   -142.00 -53.00   0.50    0.10    --  -72.00 -69.00 -65.17  178
135  \w   -151.00 -61.00   0.50    0.40    --  -84.00 -76.00  68.79  180
136  \w   -155.00 -66.00   0.50    0.40    --  -84.00 -65.00-118.51  178
137  \w   -154.00 -65.00   0.50    0.40    --  -87.61 -77.00  30.00  178
138  \w   -161.00 -72.00   0.50    0.40    --  -87.61 -57.00 -90.00  178
139  \w   -155.00 -65.00   0.50    0.40    --  -88.00 -76.00 -83.15  180
140  \w   -156.00 -67.00   0.50    0.40    --  -88.00 -73.00-147.78  178
141  \w   -157.00 -69.00   0.50    0.40    --  -88.00 -70.00-168.53  176
142  \w   -154.00 -91.00   0.50    0.40    --  -88.00 -77.00 113.47  126
143  \w   -159.00 -69.00   0.50    0.40    --  -92.00 -76.00  55.21  180
144  \w     19.00  46.00   0.50    0.40    --   94.86 -38.00 -90.00   54
145  \w   -165.00 -77.00   0.50    0.40    --  -96.00 -70.00 145.16  176
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 100'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0366716000
_diffrn_orient_matrix_UB_12      -0.0742701000
_diffrn_orient_matrix_UB_13      -0.0066813000
_diffrn_orient_matrix_UB_21      0.0270101000
_diffrn_orient_matrix_UB_22      -0.0102032000
_diffrn_orient_matrix_UB_23      0.0432580000
_diffrn_orient_matrix_UB_31      -0.1437472000
_diffrn_orient_matrix_UB_32      -0.0207419000
_diffrn_orient_matrix_UB_33      0.0029307000
_diffrn_radiation_collimation    0.3
_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  0.0663
_diffrn_reflns_av_unetI/netI     0.0162
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.956
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            202853
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.555
_diffrn_reflns_theta_min         2.516
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    10.606
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.542
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.60a (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            'metallic dark black'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_description       plate
_exptl_crystal_F_000             3996
_exptl_crystal_preparation       'Prepared by electrocrystallisation'
_exptl_crystal_recrystallization_method 'Prepared by electrocrystallisation'
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.115
_refine_diff_density_max         1.226
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.204
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         7477
_refine_ls_number_restraints     136
_refine_ls_restrained_S_all      1.193
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0877
_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^)+(0.0019P)^2^+263.8264P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1834
_refine_ls_wR_factor_ref         0.1838
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7379
_reflns_number_total             7477
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4ra03425b1.cif
_cod_data_source_block           126_3_pl
_cod_database_code               7248851
_shelx_shelxl_version_number     2019/2
_chemical_oxdiff_formula         C52CrO10S32
_shelx_estimated_absorpt_t_max   0.375
_shelx_estimated_absorpt_t_min   0.180
_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, All N(H,H) groups
2. Restrained distances
 C28-C22
 1.51 with sigma of 0.02
 C22-C23 = C22-C27 = C24-C25
 1.39 with sigma of 0.02
 C23-C24 = C25-C26 = C26-C27
 1.38 with sigma of 0.02
 C22-C24
 2.42 with sigma of 0.04
 C23-C25
 2.39 with sigma of 0.04
 C22-C26
 2.41 with sigma of 0.04
 C24-C26 = C25-C27
 2.4 with sigma of 0.04
 C28-C23 = C28-C27
 2.52 with sigma of 0.04
 C22-C23 \\sim C23-C24 \\sim C24-C25 \\sim C25-C26 \\sim C26-C27 \\sim C27-C22
 with sigma of 0.02
 C22-C26 \\sim C22-C24 \\sim C27-C25 \\sim C23-C27 \\sim C24-C26 \\sim C23-C25
 with sigma of 0.04
 C28-C27 \\sim C28-C23
 with sigma of 0.04
3. Restrained planarity
 C22, C23, C24, C25, C26, C27, C28
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C22 \\sim C23 \\sim C24 \\sim C25 \\sim C26 \\sim C27 \\sim C28: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08 within 2A
5. Rigid body (RIGU) restrains
 C22, C23, C24, C25, C26, C27, C28
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H1C(0.5) H1D(0.5) C22(0.5) C23(0.5) H23(0.5) C24(0.5) H24(0.5)
 C25(0.5) H25(0.5) C26(0.5) H26(0.5) C27(0.5) H27(0.5) C28(0.5) H28A(0.5)
 H28B(0.5) H28C(0.5)
7.a Free rotating group:
 N1(H1C,H1D)
7.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C12(H12A,H12B), C19(H19A,H19B), C20(H20A,H20B), C1(H1A,H1B),
 C2(H2A,H2B), C9(H9A,H9B), C10(H10A,H10B)
7.c Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27)
7.d Idealised Me refined as rotating group:
 C28(H28A,H28B,H28C)
;
_shelx_res_checksum              49772
_olex2_date_sample_completion    2023-10-19
_olex2_date_sample_data_collection 2023-10-19
_olex2_date_sample_submission    2023-10-19
_olex2_exptl_crystal_mounting_method 'mounted on MiTegen loop in slicon film'
_olex2_submission_original_sample_id EKR126
_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 2.317
_oxdiff_exptl_absorpt_empirical_full_min 0.645