Synthesis and SHG Properties of the Melamine-Based Material (C 3 N 6 H 7 )ZnX 3 (C 3 N 6 H 6 ) (X = Cl, Br)
Groß, Melena; Meyer, Hans-Juergen; Brand, Catharina D.; Schmidt, Patrick; Parker, Tim Maikel; Zhang, Dai; Romao, Carl P.; Dalton Transactions  (2025) –; doi:10.1039/D5DT02245B

data_7719806
_publ_section_title
;
 Synthesis and SHG Properties of the Melamine-Based Material (C 3 N 6 H 7
 )ZnX 3 (C 3 N 6 H 6 ) (X = Cl, Br)
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D5DT02245B
_journal_year                    2025
_chemical_formula_moiety         'C3 H6 Br3 N6 Zn, C3 H7 N6'
_chemical_formula_sum            'C6 H13 Br3 N12 Zn'
_chemical_formula_weight         558.38
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-10-07
_audit_creation_method
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_audit_update_record
;
2025-10-07 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.1482(2)
_cell_length_b                   18.8376(3)
_cell_length_c                   6.82630(10)
_cell_measurement_reflns_used    7550
_cell_measurement_temperature    150.00(11)
_cell_measurement_theta_max      79.0150
_cell_measurement_theta_min      4.3110
_cell_volume                     1562.15(4)
_computing_cell_refinement       'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_data_collection
'CrysAlisPro system (CCD 43.143a 64-bit (release 25-10-2024))'
_computing_data_reduction        'CrysAlisPro 1.171.43.142a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(11)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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    -79.00  -8.00   0.50    3.00    --  -49.70 117.00-107.00  142
  2  \w    -12.00  13.00   0.50    3.00    --  -49.70  17.00  60.00   50
  3  \w    -22.00  23.00   0.50    3.00    --   49.70 -17.00-108.00   90
  4  \w     59.00  84.00   0.50    3.00    --   49.70  17.00  60.00   50
  5  \w    -54.00 -29.00   0.50    6.00    --  -90.00 117.00-107.00   50
  6  \w   -158.00-132.00   0.50    6.00    --  -90.00-113.00  71.00   52
  7  \w    114.00 140.00   0.50    6.00    --  111.50  17.00  60.00   52
  8  \w     63.00  89.00   0.50    6.00    --  111.50-113.00  71.00   52
  9  \w     68.00 103.00   0.50    6.00    --  111.50-117.00 165.00   70
 10  \w    116.00 146.00   0.50    6.00    --  111.50 117.00-107.00   60
 11  \w    -26.00  22.00   0.50    3.00    --  -49.70  19.00-150.00   96
 12  \w    -24.00  21.00   0.50    3.00    --  -49.70  19.00 -90.00   90
 13  \w    147.00 173.00   0.50    6.00    --  111.50  61.00 150.00   52
 14  \w     78.00 103.00   0.50    6.00    --  111.50 -77.00-180.00   50
 15  \w     86.00 111.00   0.50    6.00    --  111.50-125.00-120.00   50
 16  \w    104.00 178.00   0.50    6.00    --  111.50  45.00  60.00  148
 17  \w     41.00  71.00   0.50    6.00    --  111.50 -61.00 -90.00   60
 18  \w     46.00  76.00   0.50    6.00    --  111.50-125.00-180.00   60
 19  \w     67.00 100.00   0.50    6.00    --  111.50 -77.00 -30.00   66
 20  \w     44.00  73.00   0.50    6.00    --  111.50-125.00-120.00   58
 21  \w    105.00 154.00   0.50    6.00    --  111.50  45.00  90.00   98
 22  \w     49.00  86.00   0.50    6.00    --  111.50 -77.00 -90.00   74
 23  \w     49.00 102.00   0.50    6.00    --  111.50 -77.00 150.00  106
 24  \w     45.00  71.00   0.50    6.00    --  111.50-125.00 -60.00   52
 25  \w    125.00 160.00   0.50    6.00    --  111.50  15.00-150.00   70
 26  \w     79.00 106.00   0.50    6.00    --  111.50 -94.00 150.00   54
 27  \w     62.00 111.00   0.50    6.00    --  111.50-125.00 150.00   98
 28  \w     63.00 102.00   0.50    6.00    --  111.50   0.00 -30.00   78
 29  \w    106.00 150.00   0.50    6.00    --  111.50  77.00 -60.00   88
 30  \w     51.00  77.00   0.50    6.00    --  111.50 -82.00  71.32   52
 31  \w    101.00 126.00   0.50    6.00    --  111.50 -82.00  71.32   50
 32  \w    128.00 177.00   0.50    6.00    --  111.50  15.00-180.00   98
 33  \w     41.00  68.00   0.50    6.00    --  111.50 -61.00 -30.00   54
 34  \w     49.00  74.00   0.50    6.00    --  111.50 -77.00-150.00   50
 35  \w     98.00 127.00   0.50    6.00    --  111.50  61.00 150.00   58
 36  \w     57.00 104.00   0.50    6.00    --  111.50 -77.00 -60.00   94
 37  \w     76.00 101.00   0.50    6.00    --  111.50 -94.00-120.00   50
 38  \w     48.00  74.00   0.50    6.00    --  111.50 -79.00 -37.69   52
 39  \w    101.00 126.00   0.50    6.00    --  111.50 -79.00 -37.69   50
 40  \w     60.00  86.00   0.50    6.00    --  111.50 -81.00 -29.66   52
 41  \w    107.00 133.00   0.50    6.00    --  111.50 -81.00 -29.66   52
 42  \w     41.00  70.00   0.50    6.00    --  111.50 -61.00  60.00   58
 43  \w    -68.00 -31.00   0.50    3.00    --  -49.70 -77.00 -60.00   74
 44  \w    -68.00 -33.00   0.50    3.00    --  -49.70  77.00-120.00   70
 45  \w    -67.00 -32.00   0.50    3.00    --  -49.70 -77.00 -30.00   70
 46  \w   -116.00 -90.00   0.50    3.00    --  -49.70 -77.00 -30.00   52
 47  \w   -105.00 -54.00   0.50    3.00    --  -49.70 -19.00  90.00  102
 48  \w   -119.00 -82.00   0.50    3.00    --  -49.70 -77.00 -90.00   74
 49  \w    -86.00 -54.00   0.50    3.00    --  -49.70 -37.00   0.00   64
 50  \w    -57.00 -30.00   0.50    3.00    --  -49.70 -77.00-120.00   54
 51  \w   -106.00 -51.00   0.50    3.00    --  -49.70 -19.00-180.00  110
 52  \w    -57.00 -31.00   0.50    3.00    --  -49.70 -77.00  30.00   52
 53  \w    -57.00 -31.00   0.50    3.00    --  -49.70 -77.00   0.00   52
 54  \w    -67.00 -31.00   0.50    3.00    --  -49.70 -77.00-150.00   72
 55  \w    -60.00 -31.00   0.50    3.00    --  -49.70 -77.00  90.00   58
 56  \w    -65.00 -38.00   0.50    3.00    --  -49.70 -57.00 120.00   54
 57  \w    -66.00 -31.00   0.50    3.00    --  -49.70 -77.00 -90.00   70
 58  \w    -69.00 -38.00   0.50    3.00    --  -49.70 -57.00-180.00   62
 59  \w    -57.00 -31.00   0.50    3.00    --  -49.70 -77.00 150.00   52
 60  \w    -62.00 -30.00   0.50    3.00    --  -49.70 -77.00 120.00   64
 61  \w    -66.00 -30.00   0.50    3.00    --  -49.70 -77.00-180.00   72
 62  \w    -63.00 -31.00   0.50    3.00    --  -49.70 -77.00  60.00   64
 63  \w     38.00  77.00   0.50    3.00    --   49.70  57.00-150.00   78
 64  \w     36.00  91.00   0.50    3.00    --   49.70-125.00  90.00  110
 65  \w     51.00  78.00   0.50    3.00    --   49.70  37.00-120.00   54
 66  \w     45.00  91.00   0.50    3.00    --   49.70  37.00  90.00   92
 67  \w    -96.00 -70.00   0.50    6.00    --  -90.00 -77.00  72.37   52
 68  \w    -99.00 -74.00   0.50    6.00    --  -90.00 -67.00 120.50   50
 69  \w   -101.00 -75.00   0.50    6.00    --  -90.00 -65.00 147.48   52
 70  \w   -103.00 -73.00   0.50    6.00    --  -90.00 -72.00 -16.65   60
 71  \w    -99.00 -70.00   0.50    6.00    --  -90.00 -77.00   0.00   58
 72  \w   -158.00-132.00   0.50    6.00    --  -90.00 -72.00  20.24   52
 73  \w    -98.00 -71.00   0.50    6.00    --  -90.00 -76.00-115.40   54
 74  \w   -121.00 -75.00   0.50    6.00    --  -90.00 -65.00 -42.38   92
 75  \w   -102.00 -76.00   0.50    6.00    --  -90.00 -65.00 152.88   52
 76  \w    -98.00 -73.00   0.50    6.00    --  -90.00 -70.00 -92.79   50
 77  \w    -96.00 -70.00   0.50    6.00    --  -90.00 -77.00 -90.00   52
 78  \w   -100.00 -74.00   0.50    6.00    --  -90.00 -74.00-100.82   52
 79  \w    -99.00 -73.00   0.50    6.00    --  -90.00 -72.00  46.65   52
 80  \w    -96.00 -71.00   0.50    6.00    --  -90.00 -75.00-166.05   50
 81  \w   -102.00 -77.00   0.50    6.00    --  -90.00 -61.00 120.00   50
 82  \w    -95.00 -70.00   0.50    6.00    --  -90.00 -77.00-150.00   50
 83  \w   -100.00 -74.00   0.50    6.00    --  -90.00 -67.00  31.17   52
 84  \w    -97.00 -71.00   0.50    6.00    --  -90.00 -77.00 -60.00   52
 85  \w    -98.00 -72.00   0.50    6.00    --  -90.00 -75.00 103.38   52
 86  \w   -102.00 -76.00   0.50    6.00    --  -90.00 -77.00 120.00   52
 87  \w    -98.00 -72.00   0.50    6.00    --  -90.00 -72.00 -47.15   52
 88  \w    -95.00 -70.00   0.50    6.00    --  -90.00 -77.00-180.00   50
 89  \w    -96.00 -70.00   0.50    6.00    --  -90.00 -77.00  17.88   52
 90  \w    -98.00 -72.00   0.50    6.00    --  -90.00 -72.00 -41.50   52
 91  \w    -96.00 -70.00   0.50    6.00    --  -90.00 -77.00 150.00   52
 92  \w    -98.00 -72.00   0.50    6.00    --  -90.00 -72.00 117.00   52
 93  \w    -98.00 -72.00   0.50    6.00    --  -90.00 -72.00  20.24   52
 94  \w   -101.00 -75.00   0.50    6.00    --  -90.00 -66.00-141.46   52
 95  \w    -97.00 -71.00   0.50    6.00    --  -90.00 -75.00 -79.06   52
 96  \w    -96.00 -70.00   0.50    6.00    --  -90.00 -77.00  90.00   52
 97  \w   -104.00 -78.00   0.50    6.00    --  -90.00 -62.00 -38.70   52
 98  \w    -96.00 -70.00   0.50    6.00    --  -90.00 -77.00  60.00   52
 99  \w    103.00 134.00   0.50    6.00    --  111.50  61.00 -30.00   62
100  \w     81.00 106.00   0.50    6.00    --  111.50 -94.00-150.00   50
101  \w    118.00 162.00   0.50    6.00    --  111.50  30.00 -90.00   88
102  \w     95.00 153.00   0.50    6.00    --  111.50 125.00   0.00  116
103  \w     41.00  71.00   0.50    6.00    --  111.50 -94.00-150.00   60
104  \w    103.00 142.00   0.50    6.00    --  111.50  61.00-150.00   78
105  \w     99.00 155.00   0.50    6.00    --  111.50  61.00  60.00  112
106  \w    136.00 175.00   0.50    6.00    --  111.50  45.00 -30.00   78
107  \w    153.00 178.00   0.50    6.00    --  111.50  77.00 150.00   50
108  \w    114.00 142.00   0.50    6.00    --  111.50  30.00  30.00   56
109  \w     93.00 134.00   0.50    6.00    --  111.50  77.00 150.00   82
110  \w     45.00  71.00   0.50    6.00    --  111.50-125.00 120.00   52
111  \w     92.00 153.00   0.50    6.00    --  111.50  77.00   0.00  122
112  \w    111.00 149.00   0.50    6.00    --  111.50  61.00 120.00   76
113  \w     98.00 156.00   0.50    6.00    --  111.50  61.00 -90.00  116
114  \w    107.00 142.00   0.50    6.00    --  111.50  15.00 -60.00   70
115  \w     59.00 105.00   0.50    6.00    --  111.50 -94.00 -90.00   92
116  \w    140.00 165.00   0.50    6.00    --  111.50  61.00  30.00   50
117  \w    101.00 126.00   0.50    6.00    --  111.50  61.00  30.00   50
118  \w     48.00  74.00   0.50    6.00    --  111.50 -94.00  30.00   52
119  \w    149.00 178.00   0.50    6.00    --  111.50  77.00-180.00   58
120  \w    108.00 150.00   0.50    6.00    --  111.50  45.00 150.00   84
121  \w     92.00 130.00   0.50    6.00    --  111.50  77.00-180.00   76
122  \w     99.00 155.00   0.50    6.00    --  111.50  61.00-120.00  112
123  \w    150.00 177.00   0.50    6.00    --  111.50  57.00 178.14   54
124  \w    144.00 176.00   0.50    6.00    --  111.50  77.00 120.00   64
125  \w     92.00 118.00   0.50    6.00    --  111.50  77.00 120.00   52
126  \w    106.00 132.00   0.50    6.00    --  111.50  57.00 178.14   52
127  \w     41.00  66.00   0.50    6.00    --  111.50 -94.00 -60.00   50
128  \w     48.00  74.00   0.50    6.00    --  111.50 -77.00 120.00   52
129  \w     41.00  66.00   0.50    6.00    --  111.50 -61.00  90.00   50
130  \w     99.00 150.00   0.50    6.00    --  111.50  61.00  90.00  102
131  \w     95.00 165.00   0.50    6.00    --  111.50 125.00-180.00  140
132  \w     79.00 105.00   0.50    6.00    --  111.50 -94.00 -60.00   52
133  \w     93.00 119.00   0.50    6.00    --  111.50  77.00 -60.00   52
134  \w     93.00 119.00   0.50    6.00    --  111.50  77.00  60.00   52
135  \w    137.00 163.00   0.50    6.00    --  111.50  77.00  60.00   52
136  \w     80.00 106.00   0.50    6.00    --  111.50 -94.00-120.00   52
137  \w    139.00 175.00   0.50    6.00    --  111.50  77.00 -30.00   72
138  \w     41.00  74.00   0.50    6.00    --  111.50 -94.00-120.00   66
139  \w     81.00 106.00   0.50    6.00    --  111.50 -94.00-180.00   50
140  \w     95.00 125.00   0.50    6.00    --  111.50  77.00 -30.00   60
141  \w     41.00  67.00   0.50    6.00    --  111.50 -94.00-180.00   52
142  \w     79.00 105.00   0.50    6.00    --  111.50 -94.00  30.00   52
143  \w     43.00  68.00   0.50    6.00    --  111.50-125.00 150.00   50
144  \w     93.00 119.00   0.50    6.00    --  111.50  77.00  30.00   52
145  \w     86.00 111.00   0.50    6.00    --  111.50-125.00  30.00   50
146  \w     43.00  69.00   0.50    6.00    --  111.50-125.00  30.00   52
147  \w    143.00 178.00   0.50    6.00    --  111.50  61.00 -60.00   70
148  \w    151.00 177.00   0.50    6.00    --  111.50  15.00 -60.00   52
149  \w    143.00 169.00   0.50    6.00    --  111.50  77.00  90.00   52
150  \w    100.00 129.00   0.50    6.00    --  111.50  61.00 -60.00   58
151  \w     93.00 119.00   0.50    6.00    --  111.50  77.00  90.00   52
152  \w     45.00  71.00   0.50    6.00    --  111.50 -61.00-120.00   52
153  \w    133.00 178.00   0.50    6.00    --  111.50  77.00-150.00   90
154  \w     92.00 117.00   0.50    6.00    --  111.50  77.00-150.00   50
155  \w    129.00 166.00   0.50    6.00    --  111.50  45.00 120.00   74
156  \w    145.00 170.00   0.50    6.00    --  111.50  30.00  30.00   50
157  \w     45.00  89.00   0.50    6.00    --  111.50 -77.00   0.00   88
158  \w    152.00 178.00   0.50    6.00    --  111.50  77.00 -90.00   52
159  \w    152.00 178.00   0.50    6.00    --  111.50  61.00   0.00   52
160  \w     75.00 107.00   0.50    6.00    --  111.50-104.00  94.91   64
161  \w     93.00 119.00   0.50    6.00    --  111.50  77.00 -90.00   52
162  \w    142.00 171.00   0.50    6.00    --  111.50  77.00-120.00   58
163  \w    100.00 140.00   0.50    6.00    --  111.50  61.00   0.00   80
164  \w     93.00 120.00   0.50    6.00    --  111.50  77.00-120.00   54
165  \w     41.00  66.00   0.50    6.00    --  111.50 -61.00 -60.00   50
;
_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      -0.0258176000
_diffrn_orient_matrix_UB_12      0.0711504000
_diffrn_orient_matrix_UB_13      -0.1012985000
_diffrn_orient_matrix_UB_21      0.0122916000
_diffrn_orient_matrix_UB_22      0.0387586000
_diffrn_orient_matrix_UB_23      0.1975330000
_diffrn_orient_matrix_UB_31      0.1235499000
_diffrn_orient_matrix_UB_32      0.0110029000
_diffrn_orient_matrix_UB_33      -0.0408491000
_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  0.0230
_diffrn_reflns_av_unetI/netI     0.0098
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            58528
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.813
_diffrn_reflns_theta_min         4.331
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    11.347
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.142a (Rigaku Oxford Diffraction, 2024)
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    2.374
_exptl_crystal_description       plate
_exptl_crystal_F_000             1072
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.637
_refine_diff_density_min         -0.411
_refine_diff_density_rms         0.082
_refine_ls_abs_structure_details
;
 Flack x determined using 1474 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.022(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3394
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0200
_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^)+(0.0305P)^2^+2.2515P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0594
_reflns_Friedel_coverage         0.838
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.993
_reflns_number_gt                3334
_reflns_number_total             3394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02245b2.cif
_cod_data_source_block           cb94_v5_v1_abs2
_cod_database_code               7719806
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C6 H13 N12 Zn1 Br3 '
_shelx_estimated_absorpt_t_max   0.895
_shelx_estimated_absorpt_t_min   0.660
_diffrn_oxdiff_digest_hkl
;
43b158e73c668bee6cff7d92513860e742c9ed
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All N(H) groups, All N(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(Br3A) = Uanis(Br3B)
3. Others
 Sof(Br3B)=1-FVAR(1)
 Sof(Br3A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 N7(H7)
4.b X=CH2 refined with riding coordinates:
 N4(H4A,H4B), N5(H5A,H5B), N6(H6A,H6B), N10(H10A,H10B), N11(H11A,H11B),
 N12(H12A,H12B)
;
_shelx_res_checksum              66367
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MITIGEN holder in perfluoroether oil'
_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
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.287
_oxdiff_exptl_absorpt_empirical_full_min 0.683