Aromatic Heterobicycle-Fused Porphyrins: Impact on Aromaticity and Excited State Electron Transfer Leading to Long-Lived Charge Separation
Moss, Austen; Jang, Youngwoo B.; Arvidson, Jacob; Nesterov, Vladimir; D'Souza, Francis; Wang, Hong; Chemical Science  (2022) –; doi:10.1039/D2SC03238D

data_1567470
_publ_section_title
;
 Aromatic Heterobicycle-Fused Porphyrins: Impact on Aromaticity and
 Excited State Electron Transfer Leading to Long-Lived Charge Separation
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC03238D
_journal_year                    2022
_chemical_formula_moiety
'C95 H103 Cl2 N7 Ni Pt, 1[C7H8], 1[C7H8], 0.5[C7H8]'
_chemical_formula_sum            'C112.5 H123 Cl2 N7 Ni Pt'
_chemical_formula_weight         1897.9619
_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             2022-04-28
_audit_creation_method
;
Olex2 1.3-ac4
(compiled 2020.03.28 svn.rd84adfe8 for Rigaku Oxford Diffraction, GUI svn.r6032)
;
_audit_update_record
;
2022-05-15 deposited with the CCDC.	2022-08-12 downloaded from the CCDC.
;
_cell_angle_alpha                68.6230(10)
_cell_angle_beta                 81.3910(10)
_cell_angle_gamma                81.8510(10)
_cell_formula_units_Z            2
_cell_length_a                   15.4224(2)
_cell_length_b                   18.4372(2)
_cell_length_c                   18.7956(3)
_cell_measurement_reflns_used    121399
_cell_measurement_temperature    99.9(3)
_cell_measurement_theta_max      80.0420
_cell_measurement_theta_min      2.5640
_cell_volume                     4898.58(12)
_computing_cell_refinement       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.53a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.3-ac4 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-ac4 (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      99.9(3)
_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 0.985
_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    -80.00  -3.00   0.50    1.00    --  -46.57 108.00  65.00  154
  2  \w     20.00  77.00   0.50    1.00    --   46.57-108.00 -31.00  114
  3  \w    -75.00 -50.00   0.50    8.00    --  -91.75 108.00  65.00   50
  4  \w   -147.00-122.00   0.50    8.00    --  -91.75-108.00 -31.00   50
  5  \w    110.00 149.00   0.50    8.00    --  113.25 108.00  65.00   78
  6  \w     43.00 108.00   0.50    8.00    --  113.25-108.00 -31.00  130
  7  \w   -117.00 -87.00   0.50    1.00    --  -46.57 -77.00 120.00   60
  8  \w    -87.00 -19.00   0.50    1.00    --  -46.57 125.00  90.00  136
  9  \w   -118.00 -86.00   0.50    1.00    --  -46.57 -77.00 -30.00   64
 10  \w    -61.00  24.00   0.50    1.00    --  -46.57  57.00  30.00  170
 11  \w   -120.00 -85.00   0.50    1.00    --  -46.57 -77.00  90.00   70
 12  \w   -117.00 -85.00   0.50    1.00    --  -46.57 -77.00   0.00   64
 13  \w    -29.00   9.00   0.50    1.00    --   46.57 -19.00   0.00   76
 14  \w    -27.00  16.00   0.50    1.00    --   46.57 -19.00-120.00   86
 15  \w     85.00 110.00   0.50    1.00    --   46.57  77.00 -30.00   50
 16  \w    -53.00 -28.00   0.50    8.00    --  -91.75  45.00 -30.00   50
 17  \w    -44.00 -18.00   0.50    8.00    --  -91.75  30.00   0.00   52
 18  \w   -143.00 -85.00   0.50    8.00    --  -91.75 -77.00  60.00  116
 19  \w    138.00 176.00   0.50    8.00    --  113.25  61.00   0.00   76
 20  \w     95.00 160.00   0.50    8.00    --  113.25 125.00  30.00  130
 21  \w     60.00  86.00   0.50    8.00    --  113.25-125.00-120.00   52
 22  \w    128.00 154.00   0.50    8.00    --  113.25  45.00-180.00   52
 23  \w     53.00  94.00   0.50    8.00    --  113.25 -77.00  60.00   82
 24  \w     91.00 177.00   0.50    8.00    --  113.25  77.00  30.00  172
 25  \w     65.00  91.00   0.50    8.00    --  113.25 -77.00-150.00   52
 26  \w    109.00 134.00   0.50    8.00    --  113.25  45.00   0.00   50
 27  \w     56.00 106.00   0.50    8.00    --  113.25 -94.00  30.00  100
 28  \w     76.00 107.00   0.50    8.00    --  113.25-105.00  -0.14   62
 29  \w    127.00 168.00   0.50    8.00    --  113.25  15.00  90.00   82
 30  \w     43.00  69.00   0.50    8.00    --  113.25 -83.00-108.34   52
 31  \w     42.00  76.00   0.50    8.00    --  113.25 -94.00 -90.00   68
 32  \w     80.00 105.00   0.50    8.00    --  113.25 -94.00 -90.00   50
 33  \w    105.00 150.00   0.50    8.00    --  113.25  45.00 -30.00   90
 34  \w     66.00 112.00   0.50    8.00    --  113.25-125.00-180.00   92
 35  \w     97.00 132.00   0.50    8.00    --  113.25  77.00  90.00   70
 36  \w     67.00  94.00   0.50    8.00    --  113.25 -94.00  60.00   54
 37  \w     45.00  95.00   0.50    8.00    --  113.25 -77.00 150.00  100
 38  \w     90.00 136.00   0.50    8.00    --  113.25  77.00 120.00   92
 39  \w     48.00  74.00   0.50    8.00    --  113.25-125.00-150.00   52
 40  \w     42.00  68.00   0.50    8.00    --  113.25-105.00  -0.14   52
 41  \w     41.00  67.00   0.50    8.00    --  113.25 -77.00 -60.00   52
 42  \w    114.00 144.00   0.50    8.00    --  113.25  61.00-180.00   60
 43  \w     87.00 112.00   0.50    8.00    --  113.25-125.00 -90.00   50
 44  \w    117.00 162.00   0.50    8.00    --  113.25  61.00  30.00   90
 45  \w     45.00  70.00   0.50    8.00    --  113.25 -81.00 -69.30   50
 46  \w     81.00 112.00   0.50    8.00    --  113.25-125.00-150.00   62
 47  \w     65.00  91.00   0.50    8.00    --  113.25-125.00 -30.00   52
 48  \w    134.00 175.00   0.50    8.00    --  113.25  45.00 120.00   82
 49  \w    133.00 162.00   0.50    8.00    --  113.25  45.00  30.00   58
 50  \w    104.00 150.00   0.50    8.00    --  113.25  45.00 150.00   92
 51  \w     49.00 107.00   0.50    8.00    --  113.25 -94.00-150.00  116
 52  \w     81.00 106.00   0.50    8.00    --  113.25 -94.00  90.00   50
 53  \w     49.00 112.00   0.50    8.00    --  113.25-125.00  60.00  126
 54  \w     90.00 150.00   0.50    8.00    --  113.25  77.00 -30.00  120
 55  \w     81.00 107.00   0.50    8.00    --  113.25 -80.00 106.09   52
 56  \w    109.00 140.00   0.50    8.00    --  113.25 -83.00-108.34   62
 57  \w     49.00  93.00   0.50    8.00    --  113.25 -85.00 177.75   88
 58  \w    116.00 141.00   0.50    8.00    --  113.25 -85.00 177.75   50
 59  \w     96.00 123.00   0.50    8.00    --  113.25  77.00  60.00   54
 60  \w    141.00 167.00   0.50    8.00    --  113.25  77.00  60.00   52
 61  \w     43.00  69.00   0.50    8.00    --  113.25 -94.00-180.00   52
 62  \w     82.00 107.00   0.50    8.00    --  113.25 -94.00-180.00   50
 63  \w     87.00 112.00   0.50    8.00    --  113.25-125.00  90.00   50
 64  \w     97.00 122.00   0.50    8.00    --  113.25  61.00   0.00   50
 65  \w     41.00  66.00   0.50    8.00    --  113.25   0.00-180.00   50
 66  \w     41.00  83.00   0.50    8.00    --  113.25 -77.00-180.00   84
 67  \w    140.00 178.00   0.50    8.00    --  113.25  77.00  90.00   76
 68  \w    122.00 148.00   0.50    8.00    --  113.25  45.00-150.00   52
 69  \w     42.00  72.00   0.50    8.00    --  113.25-125.00 -90.00   60
 70  \w     82.00 107.00   0.50    8.00    --  113.25 -94.00   0.00   50
 71  \w     76.00 102.00   0.50    8.00    --  113.25 -94.00 120.00   52
 72  \w     42.00  69.00   0.50    8.00    --  113.25 -94.00 120.00   54
 73  \w     42.00  74.00   0.50    8.00    --  113.25 -94.00   0.00   64
 74  \w    108.00 133.00   0.50    8.00    --  113.25  45.00 -60.00   50
 75  \w     50.00  75.00   0.50    8.00    --  113.25 -86.00 -23.93   50
 76  \w    109.00 138.00   0.50    8.00    --  113.25 -86.00 -23.93   58
 77  \w     49.00  74.00   0.50    8.00    --  113.25 -94.00 -60.00   50
 78  \w    106.00 133.00   0.50    8.00    --  113.25   0.00-180.00   54
 79  \w    139.00 175.00   0.50    8.00    --  113.25   0.00-180.00   72
 80  \w     43.00  87.00   0.50    8.00    --  113.25-125.00   0.00   88
 81  \w     82.00 112.00   0.50    8.00    --  113.25-125.00 120.00   60
 82  \w    148.00 173.00   0.50    8.00    --  113.25 125.00-150.00   50
 83  \w    135.00 176.00   0.50    8.00    --  113.25 125.00 150.00   82
 84  \w     81.00 106.00   0.50    8.00    --  113.25-102.00 -99.65   50
 85  \w    129.00 178.00   0.50    8.00    --  113.25  45.00-120.00   98
 86  \w     44.00  76.00   0.50    8.00    --  113.25-102.00 -99.65   64
 87  \w    114.00 139.00   0.50    8.00    --  113.25 -81.00 -69.30   50
 88  \w    117.00 142.00   0.50    8.00    --  113.25 -88.00  16.16   50
 89  \w     43.00  72.00   0.50    8.00    --  113.25 -94.00-120.00   58
 90  \w     60.00  85.00   0.50    8.00    --  113.25 -94.00 -30.00   50
 91  \w     86.00 111.00   0.50    8.00    --  113.25-125.00 -60.00   50
 92  \w    101.00 127.00   0.50    8.00    --  113.25  45.00  30.00   52
 93  \w     55.00  89.00   0.50    8.00    --  113.25-125.00 150.00   68
 94  \w    109.00 134.00   0.50    8.00    --  113.25  30.00  30.00   50
 95  \w    102.00 127.00   0.50    8.00    --  113.25  30.00  90.00   50
 96  \w    135.00 160.00   0.50    8.00    --  113.25  15.00 150.00   50
 97  \w    105.00 177.00   0.50    8.00    --  113.25  61.00 -90.00  144
 98  \w     96.00 122.00   0.50    8.00    --  113.25  61.00  60.00   52
 99  \w    106.00 135.00   0.50    8.00    --  113.25  61.00  90.00   58
100  \w     95.00 151.00   0.50    8.00    --  113.25 125.00 -30.00  112
101  \w    104.00 130.00   0.50    8.00    --  113.25  77.00-180.00   52
102  \w     99.00 124.00   0.50    8.00    --  113.25  77.00-120.00   50
103  \w    125.00 178.00   0.50    8.00    --  113.25  77.00 150.00  106
104  \w     60.00  85.00   0.50    8.00    --  113.25 -80.00 137.12   50
105  \w     41.00  66.00   0.50    8.00    --  113.25 -66.00  63.27   50
106  \w     85.00 110.00   0.50    8.00    --  113.25 -87.00-106.43   50
107  \w     44.00  89.00   0.50    8.00    --  113.25 -77.00 120.00   90
108  \w   -147.00-122.00   0.50    8.00    --  -91.75-108.00 -31.00   50
109  \w    -49.00 -16.00   0.50    4.50    --    2.00 132.00-145.53   66
110  \w    -27.00  -2.00   0.50    4.50    --   14.00 110.00  54.53   50
111  \w     -9.00  16.00   0.50    4.50    --   26.00 100.00 151.80   50
112  \w     14.00  39.00   0.50    4.50    --   38.00  78.00 -83.22   50
113  \w     14.00  39.00   0.50    4.50    --   38.00  78.00  97.92   50
114  \w     14.00  39.00   0.50    4.50    --   38.00  77.00  -4.75   50
115  \w     14.00  39.00   0.50    4.50    --   38.00  77.00 158.76   50
116  \w     14.00  39.00   0.50    4.50    --   38.00  78.00-119.57   50
117  \w     35.00  87.00   0.50    4.50    --   47.13  19.00   0.00  104
118  \w    -62.00 -35.00   0.50    4.50    --  -54.00 -68.00 -50.20   54
119  \w     35.00  77.00   0.50    4.50    --   54.00  69.00 122.94   84
120  \w     34.00  60.00   0.50    4.50    --   54.00  69.00 -63.33   52
121  \w     73.00 100.00   0.50    4.50    --   54.00  69.00 -63.33   54
122  \w     34.00  62.00   0.50    4.50    --   54.00  69.00  29.18   56
123  \w     36.00  64.00   0.50    4.50    --   54.00  69.00 -20.60   56
124  \w     34.00  60.00   0.50    4.50    --   54.00  69.00-153.37   52
125  \w     36.00  62.00   0.50    4.50    --   54.00  69.00-129.99   52
126  \w    102.00 127.00   0.50    4.50    --   54.00  69.00 122.94   50
127  \w     34.00  60.00   0.50    4.50    --   54.00  69.00 -45.61   52
128  \w     38.00  67.00   0.50    4.50    --   58.00  68.00 145.76   58
129  \w     38.00  76.00   0.50    4.50    --   58.00  68.00  61.44   76
130  \w     39.00  65.00   0.50    4.50    --   58.00  69.00-100.08   52
131  \w     38.00  63.00   0.50    4.50    --   58.00  69.00  85.78   50
132  \w     38.00  69.00   0.50    4.50    --   58.00  69.00 169.74   62
133  \w     46.00  72.00   0.50    4.50    --   66.00  67.00  97.11   52
134  \w    -75.00 -50.00   0.50    8.00    --  -70.00 -67.00 168.17   50
135  \w    -76.00 -50.00   0.50    8.00    --  -70.00 -68.00-100.58   52
136  \w    -78.00 -52.00   0.50    8.00    --  -70.00 -66.00 128.50   52
137  \w    -83.00 -50.00   0.50    8.00    --  -70.00 -69.00  79.48   66
138  \w    -80.00 -55.00   0.50    8.00    --  -74.00 -65.00 -61.99   50
139  \w    -82.00 -56.00   0.50    8.00    --  -74.00 -67.00 -10.56   52
140  \w    -79.00 -53.00   0.50    8.00    --  -74.00 -70.00-115.23   52
141  \w    -81.00 -55.00   0.50    8.00    --  -74.00 -66.00  26.22   52
142  \w    -81.00 -55.00   0.50    8.00    --  -74.00 -67.00-152.42   52
143  \w    -79.00 -53.00   0.50    8.00    --  -74.00 -70.00 -20.23   52
144  \w    -80.00 -54.00   0.50    8.00    --  -74.00 -67.00-172.30   52
145  \w    -82.00 -56.00   0.50    8.00    --  -74.00 -64.00  99.74   52
146  \w    -80.00 -54.00   0.50    8.00    --  -74.00 -69.00 119.87   52
147  \w    -79.00 -53.00   0.50    8.00    --  -74.00 -70.00 161.10   52
148  \w    -79.00 -54.00   0.50    8.00    --  -74.00 -68.00 -77.20   50
149  \w    -89.00 -54.00   0.50    8.00    --  -74.00 -67.00  38.60   70
150  \w    -85.00 -59.00   0.50    8.00    --  -78.00 -66.00-134.21   52
151  \w    -85.00 -59.00   0.50    8.00    --  -78.00 -66.00  12.50   52
152  \w    -88.00 -63.00   0.50    8.00    --  -82.00 -65.00  63.77   50
153  \w    -88.00 -62.00   0.50    8.00    --  -82.00 -67.00 -43.40   52
154  \w    -93.00 -67.00   0.50    8.00    --  -86.00 -65.00 142.55   52
155  \w    -92.00 -66.00   0.50    8.00    --  -86.00 -68.00 -24.70   52
156  \w    -95.00 -70.00   0.50    8.00    --  -90.00 -67.00  -9.23   50
157  \w    -97.00 -71.00   0.50    8.00    --  -90.00 -65.00-110.33   52
158  \w    -96.00 -71.00   0.50    8.00    --  -90.00 -66.00 173.89   50
159  \w    -95.00 -70.00   0.50    8.00    --  -90.00 -69.00 -55.02   50
160  \w   -153.00-127.00   0.50    8.00    --  -91.75 -66.00  33.90   52
161  \w    -98.00 -72.00   0.50    8.00    --  -91.75 -67.00 147.24   52
162  \w   -101.00 -71.00   0.50    8.00    --  -91.75 -69.00-146.73   60
163  \w   -156.00-130.00   0.50    8.00    --  -91.75 -69.00-146.73   52
164  \w    -99.00 -73.00   0.50    8.00    --  -91.75 -67.00 100.20   52
165  \w    -99.00 -73.00   0.50    8.00    --  -91.75 -66.00 -64.69   52
166  \w   -101.00 -75.00   0.50    8.00    --  -91.75 -63.00   6.05   52
167  \w   -157.00-131.00   0.50    8.00    --  -91.75 -63.00   6.05   52
168  \w   -101.00 -75.00   0.50    8.00    --  -91.75 -61.00-165.88   52
169  \w    -98.00 -73.00   0.50    8.00    --  -91.75 -65.00 -22.24   50
170  \w    -98.00 -73.00   0.50    8.00    --  -91.75 -66.00  33.90   50
171  \w   -111.00 -71.00   0.50    8.00    --  -91.75 -69.00  19.77   80
172  \w    -99.00 -73.00   0.50    8.00    --  -91.75 -67.00 -95.66   52
173  \w   -156.00-130.00   0.50    8.00    --  -91.75 -65.00 -22.24   52
174  \w    -99.00 -73.00   0.50    8.00    --  -91.75 -65.00-121.27   52
175  \w    -98.00 -72.00   0.50    8.00    --  -91.75 -67.00-133.52   52
176  \w   -163.00-137.00   0.50    8.00    --  -91.75 -67.00-133.52   52
177  \w    -98.00 -73.00   0.50    8.00    --  -91.75 -64.00 -84.13   50
178  \w    -99.00 -73.00   0.50    8.00    --  -91.75 -66.00-171.11   52
179  \w    -98.00 -73.00   0.50    8.00    --  -91.75 -64.00 107.22   50
180  \w    -99.00 -73.00   0.50    8.00    --  -91.75 -64.00 130.00   52
181  \w   -100.00 -74.00   0.50    8.00    --  -91.75 -62.00  41.96   52
182  \w   -161.00-135.00   0.50    8.00    --  -91.75 -62.00  41.96   52
183  \w    -97.00 -71.00   0.50    8.00    --  -91.75 -69.00 124.19   52
184  \w    -98.00 -72.00   0.50    8.00    --  -91.75 -68.00  67.91   52
185  \w    -99.00 -73.00   0.50    8.00    --  -91.75 -65.00 -42.54   52
186  \w    -97.00 -72.00   0.50    8.00    --  -91.75 -67.00  83.50   50
187  \w    -97.00 -72.00   0.50    8.00    --  -91.75 -68.00  42.67   50
188  \w    -96.00 -71.00   0.50    8.00    --  -91.75 -69.00 -85.08   50
189  \w   -158.00-132.00   0.50    8.00    --  -91.75 -69.00 -85.08   52
190  \w   -154.00-128.00   0.50    8.00    --  -91.75 -67.00  83.50   52
191  \w    -97.00 -71.00   0.50    8.00    --  -91.75 -69.00 166.66   52
192  \w     42.00  75.00   0.50    8.00    --  113.25 -77.00  30.00   66
193  \w     96.00 126.00   0.50    8.00    --  113.25  61.00 120.00   60
194  \w     90.00 116.00   0.50    8.00    --  113.25  77.00 150.00   52
195  \w     84.00 110.00   0.50    8.00    --  113.25-113.00 157.46   52
196  \w     41.00  67.00   0.50    8.00    --  113.25-113.00 157.46   52
197  \w     90.00 127.00   0.50    8.00    --  113.25  77.00  60.00   74
198  \w     91.00 135.00   0.50    8.00    --  113.25  77.00   0.00   88
199  \w     90.00 144.00   0.50    8.00    --  113.25  77.00-150.00  108
200  \w    142.00 168.00   0.50    8.00    --  113.25  61.00  90.00   52
201  \w     96.00 122.00   0.50    8.00    --  113.25  61.00  90.00   52
202  \w    146.00 162.00   0.50    8.00    --  113.25  61.00 150.00   32
;
_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      -0.0426937000
_diffrn_orient_matrix_UB_12      -0.0103690000
_diffrn_orient_matrix_UB_13      0.0822078000
_diffrn_orient_matrix_UB_21      0.0914181000
_diffrn_orient_matrix_UB_22      -0.0036275000
_diffrn_orient_matrix_UB_23      0.0254668000
_diffrn_orient_matrix_UB_31      -0.0109241000
_diffrn_orient_matrix_UB_32      0.0894637000
_diffrn_orient_matrix_UB_33      -0.0207203000
_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  0.0633
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            209129
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         80.618
_diffrn_reflns_theta_min         2.539
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.758
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64733
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.53a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'metallic intense purple'
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             2274
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.035
_exptl_crystal_size_min          0.025
_refine_diff_density_max         1.721
_refine_diff_density_min         -2.495
_refine_diff_density_rms         0.169
_refine_ls_extinction_coef       0.00040(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1001
_refine_ls_number_reflns         21185
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.1309
_refine_ls_R_factor_gt           0.1288
_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/[\s^2^(Fo^2^)+(0.0733P)^2^+75.2771P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3035
_refine_ls_wR_factor_ref         0.3046
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20345
_reflns_number_total             21185
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2sc03238d2.cif
_cod_data_source_block           str0959lt100kcu34mm_auto
_cod_original_formula_sum        'C112.50 H123 Cl2 N7 Ni Pt'
_cod_database_code               1567470
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C95 H103 N7 Cl2 Ni Pt'
_shelx_estimated_absorpt_t_max   0.910
_shelx_estimated_absorpt_t_min   0.831
_reflns_odcompleteness_completeness 99.79
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_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
2. Restrained distances
 C43-C45
 1.52 with sigma of 0.01
 Pt1A-C28
 3.2 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(Cl1A) \\sim Ueq, Uanis(Cl2A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C72) \\sim Ueq, Uanis(C74) \\sim Ueq, Uanis(C73) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C95) = Uanis(C95A)
Uanis(C93) = Uanis(C93A)
Uanis(N7) = Uanis(N7A)
Uanis(C92) = Uanis(C92A)
Uanis(C89) = Uanis(C89A)
Uanis(C94) = Uanis(C94A)
Uanis(C90) = Uanis(C90A)
Uanis(C91) = Uanis(C91A)
Uanis(C44) = Uanis(C46) = Uanis(C45)
Uanis(C43) = Uanis(C45)
4. Others
 Sof(Pt1A)=Sof(Cl1A)=Sof(Cl2A)=Sof(N7A)=Sof(C89A)=Sof(C90A)=Sof(C95A)=
 Sof(H95A)=Sof(C94A)=Sof(H94A)=Sof(C93A)=Sof(H93A)=Sof(C92A)=Sof(H92A)=
 Sof(C91A)=Sof(H91A)=1-FVAR(1)
 Sof(Pt1)=Sof(Cl1)=Sof(Cl2)=Sof(N7)=Sof(C89)=Sof(C90)=Sof(C91)=Sof(H91)=
 Sof(C92)=Sof(H92)=Sof(C93)=Sof(H93)=Sof(C94)=Sof(H94)=Sof(C95)=Sof(H95)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C22(H22A,H22B)
5.b Me refined with riding coordinates:
 C55(H55A,H55B,H55C)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C10(H10), C14(H14), C15(H15), C20(H20), C24(H24),
 C25(H25), C26(H26), C27(H27), C31(H31), C34(H34), C36(H36), C38(H38), C48(H48),
  C50(H50), C52(H52), C62(H62), C64(H64), C66(H66), C76(H76), C78(H78),
 C80(H80), C95A(H95A), C94A(H94A), C93A(H93A), C92A(H92A), C91A(H91A), C91(H91),
  C92(H92), C93(H93), C94(H94), C95(H95)
5.d Fitted hexagon refined as free rotating group:
 C90A(C95A,C94A,C93A,C92A,C91A)
5.e Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C54(H54A,H54B,H54C), C56(H56A,
 H56B,H56C), C58(H58A,H58B,H58C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C),
 C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C72(H72A,H72B,
 H72C), C73(H73A,H73B,H73C), C74(H74A,H74B,H74C), C82(H82A,H82B,H82C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C86(H86A,H86B,H86C), C87(H87A,H87B,H87C),
 C88(H88A,H88B,H88C)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 259 electrons were
found in a volume of 1112\%A^3 in 3 voids per unit cell.
This is consistent with the presence of 1[C7H8], 
1[C7H8], 0.5[C7H8] per Formula Unit which
 account for 250 electrons 
per unit cell.
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              65569
_shelx_hkl_checksum              67923
_shelx_fab_checksum              46085
_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
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.549
_oxdiff_exptl_absorpt_empirical_full_min 0.625