Selective White Phosphorus Activation and Functionalization with Inorganic Grignard Reagents
Gilch, Franziska; Brossette, Jan; Westermair, Franz F.; Silva, Wagner; Balázs, Gábor; Gschwind, Ruth M.; Zipse, Hendrik; Wolf, Robert; Chemical Science  (2026) –; doi:10.1039/D6SC01229A

data_1577041
_publ_section_title
;
 Selective White Phosphorus Activation and Functionalization with
 Inorganic Grignard Reagents
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D6SC01229A
_journal_year                    2026
_chemical_formula_moiety         'C24 H25 B Fe O2 P4'
_chemical_formula_sum            'C24 H25 B Fe O2 P4'
_chemical_formula_weight         535.98
_chemical_name_systematic        Fp*P4Ph2B
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_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             2025-03-13
_audit_creation_method
;
Olex2 1.5
(compiled 2025.03.04 svn.red2d20d0 for OlexSys, GUI svn.r7188)
;
_audit_update_record
;
2026-02-09 deposited with the CCDC.	2026-04-06 downloaded from the CCDC.
;
_cell_angle_alpha                69.526(2)
_cell_angle_beta                 78.765(2)
_cell_angle_gamma                71.192(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0011(2)
_cell_length_b                   11.2017(3)
_cell_length_c                   14.1141(3)
_cell_measurement_reflns_used    32645
_cell_measurement_temperature    123.00(10)
_cell_measurement_theta_max      74.4710
_cell_measurement_theta_min      3.3310
_cell_volume                     1256.59(6)
_computing_cell_refinement       'CrysAlisPro 1.171.43.36a (Rigaku OD, 2022)'
_computing_data_collection
'CrysAlisPro system (CCD 43.144a 64-bit (release 23-01-2025))'
_computing_data_reduction        'CrysAlisPro 1.171.43.36a (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      123.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            'HyPix-Arc 150'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.970
_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     49.00  78.00   0.50    0.06    --   79.75-116.00-126.71   58
  2  \w     46.00  94.00   0.50    0.06    --   62.91-174.00 -75.00   96
  3  \w     59.00  84.00   0.50    0.06    --   75.92-174.00 -75.00   50
  4  \w     38.00  70.00   0.50    0.06    --   62.91 -95.00-150.00   64
  5  \w     41.00  94.00   0.50    0.06    --   79.75-114.00 -52.92  106
  6  \w     43.00  69.00   0.50    0.06    --   62.91-115.00  64.00   52
  7  \w     25.00  55.00   0.50    0.06    --   62.91 -95.00   0.00   60
  8  \w     70.00  97.00   0.50    0.06    --   75.92-115.00  64.00   54
  9  \w     41.00  66.00   0.50    0.06    --   75.47-115.00  64.00   50
 10  \w     28.00  54.00   0.50    0.06    --   62.91 -95.00 120.00   52
 11  \w     51.00 112.00   0.50    0.06    --   79.75  -1.00  53.90  122
 12  \w     52.00  78.00   0.50    0.06    --   79.75  -3.00  19.15   52
 13  \w     41.00  67.00   0.50    0.06    --   79.75  -4.00  -4.87   52
 14  \w     45.00  77.00   0.50    0.06    --   79.75  -3.00 -46.38   64
 15  \w     55.00  80.00   0.50    0.06    --   79.75  -4.00-172.94   50
 16  \w     64.00  89.00   0.50    0.06    --   62.91 174.00 -66.00   50
 17  \w     56.00  81.00   0.50    0.06    --   75.47 174.00 -66.00   50
 18  \w     84.00 109.00   0.50    0.06    --   75.47   0.00 150.00   50
 19  \w     68.00  93.00   0.50    0.06    --   62.00  72.00 155.56   50
 20  \w     64.00  89.00   0.50    0.06    --   58.00  72.00 119.07   50
 21  \w     61.00  86.00   0.50    0.06    --   54.00  71.00  -3.86   50
 22  \w     61.00  86.00   0.50    0.06    --   54.00  71.00-164.64   50
 23  \w     60.00  85.00   0.50    0.06    --   54.00  72.00-156.25   50
 24  \w     60.00  85.00   0.50    0.06    --   54.00  73.00-147.54   50
 25  \w     61.00  86.00   0.50    0.06    --   54.00  70.00-172.86   50
 26  \w     69.00  95.00   0.50    0.06    --   62.00  70.00-138.61   52
 27  \w     69.00  94.00   0.50    0.06    --   62.00  71.00 -95.75   50
 28  \w     69.00  94.00   0.50    0.06    --   62.00  70.00 -13.05   50
 29  \w     62.00  87.00   0.50    0.06    --   54.00  69.00 -28.54   50
 30  \w     71.00  96.00   0.50    0.06    --   62.00  64.00  26.19   50
 31  \w     66.00  91.00   0.50    0.06    --   58.00  69.00  50.60   50
 32  \w     67.00  92.00   0.50    0.06    --   58.00  63.00  68.82   50
 33  \w     68.00  93.00   0.50    0.06    --   58.00  60.00  54.51   50
 34  \w     67.00  92.00   0.50    0.06    --   58.00  64.00  33.97   50
 35  \w     63.00  88.00   0.50    0.06    --   54.00  63.00 -54.80   50
 36  \w     67.00  92.00   0.50    0.06    --   58.00  63.00-106.11   50
 37  \w     95.00 120.00   0.50    0.06    --   79.75  36.00-150.90   50
 38  \w     63.00  88.00   0.50    0.06    --   79.75  20.00 -33.84   50
 39  \w     90.00 115.00   0.50    0.06    --   79.75  15.00 -39.06   50
 40  \w     96.00 126.00   0.50    0.06    --   79.75  20.00 -33.84   60
 41  \w     50.00  75.00   0.50    0.06    --   79.75  15.00 -39.06   50
 42  \w     71.00 121.00   0.50    0.06    --   79.75  24.00  36.90  100
 43  \w     88.00 120.00   0.50    0.06    --   79.75   6.00 112.04   64
 44  \w     81.00 108.00   0.50    0.06    --   62.91  15.00 150.00   54
 45  \w     89.00 115.00   0.50    0.06    --   79.75  24.00 169.06   52
 46  \w     74.00 124.00   0.50    0.06    --   79.75  14.00 135.58  100
 47  \w     42.00  71.00   0.50    0.06    --   62.91  15.00 150.00   58
 48  \w     40.00  66.00   0.50    0.06    --   75.47   0.00 150.00   52
 49  \w     57.00  82.00   0.50    0.06    --   79.75   6.00 112.04   50
 50  \w     43.00 117.00   0.50    0.06    --   79.75   1.00-131.38  148
 51  \w     59.00  84.00   0.50    0.06    --   50.00  62.00-100.94   50
 52  \w     37.00  62.00   0.50    0.06    --   34.00  77.00 -37.29   50
 53  \w     39.00  64.00   0.50    0.06    --   34.00  75.00   1.41   50
 54  \w     33.00  58.00   0.50    0.06    --   30.00  77.00  30.67   50
 55  \w     34.00  59.00   0.50    0.06    --   30.00  76.00  99.07   50
 56  \w     43.00  68.00   0.50    0.06    --   38.00  75.00 119.81   50
 57  \w     31.00  56.00   0.50    0.06    --   26.00  75.00  77.48   50
 58  \w     44.00  69.00   0.50    0.06    --   38.00  73.00 149.76   50
 59  \w     36.00  61.00   0.50    0.06    --   30.00  72.00 151.87   50
 60  \w     44.00  69.00   0.50    0.06    --   38.00  72.00  89.88   50
 61  \w     42.00  67.00   0.50    0.06    --   38.00  76.00  53.40   50
 62  \w     27.00  52.00   0.50    0.06    --   22.00  75.00   0.92   50
 63  \w     39.00  64.00   0.50    0.06    --   34.00  75.00 -73.41   50
 64  \w     48.00  73.00   0.50    0.06    --   42.00  72.00-128.12   50
 65  \w     36.00  61.00   0.50    0.06    --   30.00  72.00-170.03   50
 66  \w     52.00  77.00   0.50    0.06    --   46.00  72.00  13.84   50
 67  \w     48.00  73.00   0.50    0.06    --   42.00  72.00  23.56   50
 68  \w     49.00  74.00   0.50    0.06    --   42.00  71.00 171.30   50
 69  \w     48.00  73.00   0.50    0.06    --   42.00  72.00 178.56   50
 70  \w     50.00  75.00   0.50    0.06    --   42.00  69.00 145.76   50
 71  \w     49.00  74.00   0.50    0.06    --   42.00  71.00 121.03   50
 72  \w     50.00  75.00   0.50    0.06    --   42.00  69.00 151.06   50
 73  \w     57.00  82.00   0.50    0.06    --   50.00  71.00 -88.56   50
 74  \w     45.00  70.00   0.50    0.06    --   38.00  70.00-138.29   50
 75  \w     46.00  71.00   0.50    0.06    --   38.00  69.00-148.46   50
 76  \w     34.00  59.00   0.50    0.06    --   26.00  69.00-127.37   50
 77  \w     33.00  58.00   0.50    0.06    --   26.00  70.00-114.87   50
 78  \w     38.00  63.00   0.50    0.06    --   30.00  69.00-103.42   50
 79  \w     42.00  67.00   0.50    0.06    --   34.00  68.00 -93.66   50
 80  \w     38.00  63.00   0.50    0.06    --   30.00  67.00-178.17   50
 81  \w     54.00  79.00   0.50    0.06    --   46.00  67.00 -13.19   50
 82  \w     46.00  71.00   0.50    0.06    --   38.00  67.00 -86.05   50
 83  \w     46.00  71.00   0.50    0.06    --   38.00  67.00 -18.69   50
 84  \w     46.00  71.00   0.50    0.06    --   38.00  67.00  56.16   50
 85  \w     54.00  79.00   0.50    0.06    --   46.00  67.00 164.59   50
 86  \w     54.00  79.00   0.50    0.06    --   46.00  68.00 121.01   50
 87  \w     16.00  41.00   0.50    0.06    --   18.00  86.00  19.34   50
 88  \w     17.00  42.00   0.50    0.06    --   22.00  90.00  75.07   50
 89  \w      2.00  27.00   0.50    0.06    --   10.00  95.00  85.27   50
 90  \w     16.00  41.00   0.50    0.06    --   18.00  86.00 134.79   50
 91  \w     12.00  37.00   0.50    0.06    --   18.00  92.00 -44.79   50
 92  \w      8.00  34.00   0.50    0.06    --   14.00  93.00-120.73   52
 93  \w     14.00  39.00   0.50    0.06    --   18.00  89.00-165.63   50
 94  \w    -95.00 -70.00   0.50    0.06    --  -63.46 174.00 -66.00   50
 95  \w   -118.00 -92.00   0.50    0.06    --  -78.25 145.00-124.81   52
 96  \w    -69.00 -40.00   0.50    0.06    --  -78.25 145.00-124.81   58
 97  \w    -62.00 -36.00   0.50    0.06    --  -78.25 138.00-170.53   52
 98  \w    -76.00 -51.00   0.50    0.06    --  -73.68 174.00 -66.00   50
 99  \w   -114.00 -83.00   0.50    0.06    --  -78.25 138.00-170.53   62
100  \w    -91.00 -66.00   0.50    0.06    --  -76.42 174.00 -66.00   50
101  \w    -52.00 -21.00   0.50    0.06    --  -63.46 125.00 -90.00   62
102  \w    -77.00 -49.00   0.50    0.06    --  -78.25 139.00  -5.28   56
103  \w   -110.00 -40.00   0.50    0.06    --  -78.25 137.00 158.06  140
104  \w   -111.00 -38.00   0.50    0.06    --  -78.25 134.00  23.53  146
105  \w   -115.00 -90.00   0.50    0.06    --  -78.25 139.00  -5.28   50
106  \w    -78.00 -51.00   0.50    0.06    --  -63.46 125.00  90.00   54
107  \w    -61.00 -36.00   0.50    0.06    --  -78.25 125.00 -22.34   50
108  \w   -100.00 -34.00   0.50    0.06    --  -73.68 125.00   0.00  132
109  \w   -105.00 -79.00   0.50    0.06    --  -78.25 125.00 -22.34   52
110  \w    -86.00 -60.00   0.50    0.06    --  -63.46 125.00 -90.00   52
111  \w    -72.00 -21.00   0.50    0.06    --  -63.46 125.00-150.00  102
112  \w    -92.00 -35.00   0.50    0.06    --  -76.42 125.00-120.00  114
113  \w    -74.00 -47.00   0.50    0.06    --  -78.25 123.00 -99.59   54
114  \w    -84.00 -52.00   0.50    0.06    --  -78.25 124.00   0.78   64
115  \w    -61.00 -36.00   0.50    0.06    --  -78.25 124.00  62.97   50
116  \w    -47.00 -21.00   0.50    0.06    --  -63.46 125.00  90.00   52
117  \w    -88.00 -39.00   0.50    0.06    --  -78.25 120.00  93.33   98
118  \w    -97.00 -66.00   0.50    0.06    --  -78.25 124.00  62.97   62
119  \w    -76.00 -39.00   0.50    0.06    --  -78.25 118.00  79.28   74
120  \w    -63.00 -38.00   0.50    0.06    --  -78.25 117.00 131.93   50
121  \w   -100.00 -71.00   0.50    0.06    --  -78.25 117.00 131.93   58
122  \w    -64.00 -38.00   0.50    0.06    --  -78.25 121.00 -54.48   52
123  \w    -73.00 -38.00   0.50    0.06    --  -78.25 116.00 -74.28   70
124  \w    -75.00 -47.00   0.50    0.06    --  -78.25 119.00-161.79   56
125  \w   -101.00 -71.00   0.50    0.06    --  -78.25 121.00 -54.48   60
126  \w    -67.00 -41.00   0.50    0.06    --  -78.25 116.00 -28.35   52
127  \w    -97.00 -71.00   0.50    0.06    --  -78.25 113.00 123.15   52
128  \w    -68.00 -42.00   0.50    0.06    --  -63.46 115.00 153.00   52
129  \w    -94.00 -58.00   0.50    0.06    --  -73.68 115.00 153.00   72
130  \w    -91.00 -66.00   0.50    0.06    --  -76.42 115.00 153.00   50
131  \w    -63.00 -38.00   0.50    0.06    --  -78.25 113.00 123.15   50
132  \w    -74.00 -47.00   0.50    0.06    --  -78.25  90.00 -24.26   54
133  \w    -49.00 -24.00   0.50    0.06    --  -10.00 144.00  -0.53   50
134  \w    -28.00  -3.00   0.50    0.06    --  -10.00 110.00-138.85   50
135  \w    -19.00   6.00   0.50    0.06    --   -6.00 103.00 161.72   50
136  \w    -99.00 -36.00   0.50    0.06    --  -73.68   0.00-120.00  126
137  \w    -97.00 -41.00   0.50    0.06    --  -63.46   0.00-180.00  112
138  \w   -105.00 -80.00   0.50    0.06    --  -78.25 -79.00-152.04   50
139  \w   -105.00 -80.00   0.50    0.06    --  -78.25 -79.00 -10.78   50
140  \w   -107.00 -80.00   0.50    0.06    --  -78.25 -79.00  85.73   54
141  \w   -110.00 -80.00   0.50    0.06    --  -78.25 -79.00 123.58   60
142  \w   -105.00 -80.00   0.50    0.06    --  -78.25 -79.00 139.13   50
143  \w   -112.00 -86.00   0.50    0.06    --  -78.25 -78.00 105.40   52
144  \w   -108.00 -83.00   0.50    0.06    --  -78.25 -78.00  13.23   50
145  \w   -106.00 -81.00   0.50    0.06    --  -78.25 -77.00  -1.95   50
146  \w   -106.00 -80.00   0.50    0.06    --  -78.00 -78.00 -85.10   52
147  \w   -109.00 -79.00   0.50    0.06    --  -74.00 -74.00-173.62   60
148  \w   -109.00 -83.00   0.50    0.06    --  -78.25 -75.00 -99.94   52
149  \w   -102.00 -76.00   0.50    0.06    --  -70.00 -73.00 -89.09   52
150  \w   -109.00 -84.00   0.50    0.06    --  -78.25 -76.00 -17.71   50
151  \w   -101.00 -75.00   0.50    0.06    --  -70.00 -73.00 -38.66   52
152  \w   -101.00 -75.00   0.50    0.06    --  -70.00 -73.00 -56.63   52
153  \w   -101.00 -75.00   0.50    0.06    --  -70.00 -73.00-137.83   52
154  \w   -101.00 -75.00   0.50    0.06    --  -70.00 -74.00   2.64   52
155  \w    -93.00 -67.00   0.50    0.06    --  -58.00 -73.00 142.59   52
156  \w   -101.00 -75.00   0.50    0.06    --  -70.00 -75.00 146.51   52
157  \w   -102.00 -76.00   0.50    0.06    --  -70.00 -73.00 129.27   52
158  \w   -102.00 -76.00   0.50    0.06    --  -70.00 -74.00  69.96   52
159  \w   -114.00 -86.00   0.50    0.06    --  -78.25 -68.00  89.09   56
160  \w   -101.00 -75.00   0.50    0.06    --  -66.00 -67.00 100.03   52
161  \w   -111.00 -86.00   0.50    0.06    --  -78.25 -67.00 168.76   50
162  \w   -112.00 -86.00   0.50    0.06    --  -78.25 -68.00  63.80   52
163  \w   -114.00 -87.00   0.50    0.06    --  -78.25 -65.00  54.95   54
164  \w    -89.00 -63.00   0.50    0.06    --  -54.00 -64.00  59.28   52
165  \w   -117.00 -88.00   0.50    0.06    --  -78.25 -64.00  99.94   58
166  \w   -115.00 -86.00   0.50    0.06    --  -78.25 -67.00  25.65   58
167  \w    -95.00 -63.00   0.50    0.06    --  -54.00 -63.00 147.04   64
168  \w   -110.00 -85.00   0.50    0.06    --  -74.00 -63.00 -25.22   50
169  \w   -120.00 -89.00   0.50    0.06    --  -78.25 -56.00  36.21   62
170  \w   -114.00 -87.00   0.50    0.06    --  -78.25 -63.00 -47.31   54
171  \w   -122.00 -96.00   0.50    0.06    --  -78.25 -48.00 -25.72   52
172  \w   -116.00 -87.00   0.50    0.06    --  -74.00 -42.00 126.98   58
173  \w   -116.00 -90.00   0.50    0.06    --  -78.25 -71.00 -63.88   52
174  \w   -100.00 -74.00   0.50    0.06    --  -62.00 -60.00 -88.24   52
175  \w   -111.00 -86.00   0.50    0.06    --  -78.25 -66.00-156.18   50
176  \w   -107.00 -80.00   0.50    0.06    --  -78.25 -81.00-128.36   54
177  \w   -118.00 -93.00   0.50    0.06    --  -76.42-125.00 -90.00   50
178  \w   -116.00 -91.00   0.50    0.06    --  -76.42-125.00-150.00   50
179  \w   -107.00 -79.00   0.50    0.06    --  -78.25 -84.00-107.85   56
180  \w    -82.00 -57.00   0.50    0.06    --  -76.42-174.00 -75.00   50
181  \w    -79.00 -53.00   0.50    0.06    --  -63.46-174.00 -75.00   52
182  \w   -108.00 -79.00   0.50    0.06    --  -78.25 -82.00-165.21   58
183  \w   -110.00 -84.00   0.50    0.06    --  -78.25 -84.00 -41.00   52
184  \w   -107.00 -48.00   0.50    0.06    --  -78.25-175.00   0.72  118
185  \w   -108.00 -82.00   0.50    0.06    --  -78.25 -85.00 165.12   52
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy R, DW system, HyPix-Arc 150'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0282320000
_diffrn_orient_matrix_UB_12      -0.1040896000
_diffrn_orient_matrix_UB_13      -0.0372813000
_diffrn_orient_matrix_UB_21      -0.0580798000
_diffrn_orient_matrix_UB_22      -0.0706064000
_diffrn_orient_matrix_UB_23      0.1091734000
_diffrn_orient_matrix_UB_31      -0.1697158000
_diffrn_orient_matrix_UB_32      0.0867042000
_diffrn_orient_matrix_UB_33      -0.0195745000
_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  0.0740
_diffrn_reflns_av_unetI/netI     0.0287
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            48127
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.178
_diffrn_reflns_theta_min         3.357
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    7.376
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.36a (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            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.417
_exptl_crystal_description       irregular
_exptl_crystal_F_000             552
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/n-hexane'
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     294
_refine_ls_number_reflns         5032
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0318
_refine_ls_R_factor_gt           0.0303
_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^)+(0.0516P)^2^+0.2638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0821
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4801
_reflns_number_total             5032
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc01229a2.cif
_cod_data_source_block           fg177_p-1
_cod_database_code               1577041
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C24H25BFeO2P4
_shelx_estimated_absorpt_t_max   0.471
_shelx_estimated_absorpt_t_min   0.260
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C009(H009), C00A(H00A), C00G(H00G), C00H(H00H), C00I(H00I), C00J(H00J),
 C00N(H00N), C00R(H00R), C00T(H00T), C00V(H00V)
2.b Idealised Me refined as rotating group:
 C00O(H00b,H00c,H00d), C00P(H00e,H00f,H00k), C00Q(H00l,H00m,H00o), C00S(H00p,
 H00q,H00s), C00W(H00u,H00w,H00x)
;
_shelx_res_checksum              12621
_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 5.597
_oxdiff_exptl_absorpt_empirical_full_min 0.214