A systematic study of the interplay between guest molecule structure and intermolecular interactions in crystalline sponges
Carroll, Robert C.; Harrowven, David C.; Pearce, James E.; Coles, Simon J.; IUCrJ 10 (2023) 497–508; doi:10.1107/S2052252523005146

data_1569421
_publ_section_title
;
 A systematic study of the interplay between guest molecule structure and
 intermolecular interactions in crystalline sponges
;
_journal_issue                   4
_journal_name_full               IUCrJ
_journal_page_first              497
_journal_page_last               508
_journal_paper_doi               10.1107/S2052252523005146
_journal_volume                  10
_journal_year                    2023
_chemical_formula_moiety         'C36 H24 I6 N12 Zn3, 0.936(C13 H11 F O)'
_chemical_formula_sum            'C48.16 H34.29 F0.94 I6 N12 O0.94 Zn3'
_chemical_formula_weight         1771.43
_chemical_name_common
'Phenyl Biaryl Alcohol-2-Fluorine (absorbed in crystalline sponge)'
_chemical_name_systematic
'5-fluoro-2'-methyl-[1,1'-biphenyl]-2-ol (absorbed in crystalline sponge)'
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2023-04-04
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.0109(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   35.7099(2)
_cell_length_b                   14.85945(10)
_cell_length_c                   31.59300(19)
_cell_measurement_reflns_used    42641
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.8040
_cell_measurement_theta_min      2.5330
_cell_volume                     16333.79(18)
_computing_cell_refinement       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.89a (Rigaku OD, 2020)'
_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_temperature      100(2)
_diffrn_detector                 'hybrid pixel array detector'
_diffrn_detector_area_resol_mean 10
_diffrn_detector_dtime           0.000
_diffrn_detector_type            'Rigaku, HyPix 6000HE'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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   -124.00 -94.00   0.50    0.60    -- -103.00-129.00 165.00   60
  2  \w   -120.00 -95.00   0.50    0.60    -- -103.00-140.00  -7.00   50
  3  \w   -171.00-145.00   0.50    0.60    -- -103.00-140.00  -7.00   52
  4  \w   -100.00 -75.00   0.50    0.60    -- -103.00 140.00  51.00   50
  5  \w    -97.00 -64.00   0.50    0.60    -- -103.00 129.00-121.00   66
  6  \w   -172.00 -79.00   0.50    0.60    -- -103.00 -79.00  85.43  186
  7  \w   -172.00 -85.00   0.50    0.60    -- -103.00 -77.00  60.00  174
  8  \w   -113.00 -80.00   0.50    0.60    -- -103.00 -76.00-114.38   66
  9  \w   -173.00-118.00   0.50    0.60    -- -103.00 -76.00-114.38  110
 10  \w   -166.00 -85.00   0.50    0.60    -- -103.00 -77.00 -30.00  162
 11  \w   -116.00 -58.00   0.50    0.60    -- -103.00  77.00  90.00  116
 12  \w   -162.00 -83.00   0.50    0.60    -- -103.00 -69.00 104.83  158
 13  \w   -161.00 -87.00   0.50    0.60    -- -103.00 -66.00-157.39  148
 14  \w   -173.00 -81.00   0.50    0.60    -- -103.00 -77.00 162.85  184
 15  \w   -174.00 -78.00   0.50    0.60    -- -103.00 -81.00  22.59  192
 16  \w   -105.00 -80.00   0.50    0.60    -- -103.00 -77.00  30.00   50
 17  \w   -172.00-121.00   0.50    0.60    -- -103.00 -77.00  30.00  102
 18  \w   -107.00 -81.00   0.50    0.60    -- -103.00 -75.00 127.83   52
 19  \w    -57.00 -32.00   0.50    0.60    -- -103.00 125.00-150.00   50
 20  \w    -70.00 -30.00   0.50    0.60    -- -103.00  61.00 120.00   80
 21  \w   -112.00 -61.00   0.50    0.60    -- -103.00 125.00-150.00  102
 22  \w   -106.00 -79.00   0.50    0.60    -- -103.00 -81.00  78.07   54
 23  \w   -170.00-144.00   0.50    0.60    -- -103.00 -81.00  78.07   52
 24  \w    -67.00 -33.00   0.50    0.60    -- -103.00  61.00  90.00   68
 25  \w     82.00 123.00   0.50    0.60    --  101.75 140.00  51.00   82
 26  \w     99.00 128.00   0.50    0.60    --  101.75 129.00-121.00   58
 27  \w     33.00 123.00   0.50    0.60    --  101.75-140.00  -7.00  180
 28  \w     44.00 115.00   0.50    0.60    --  101.75-129.00 165.00  142
 29  \w     32.00  64.00   0.50    0.60    --  101.75 -94.00   0.00   64
 30  \w     29.00 105.00   0.50    0.60    --  101.75 -95.00 -14.68  152
 31  \w     36.00  61.00   0.50    0.60    --  101.75 -61.00-180.00   50
 32  \w     56.00 105.00   0.50    0.60    --  101.75 -97.00 143.40   98
 33  \w     43.00 104.00   0.50    0.60    --  101.75 -94.00-180.00  122
 34  \w     30.00  76.00   0.50    0.60    --  101.75 -61.00-150.00   92
 35  \w     77.00 103.00   0.50    0.60    --  101.75 -94.00   0.00   52
 36  \w   -132.00 -80.00   0.50    0.60    --  -98.00 -66.00 120.72  104
 37  \w   -136.00 -79.00   0.50    0.60    --  -98.00 -67.00  89.49  114
 38  \w   -170.00 -76.00   0.50    0.60    --  -98.00 -77.00 -85.20  188
 39  \w   -126.00 -76.00   0.50    0.60    --  -94.00 -65.00  25.74  100
 40  \w   -166.00-115.00   0.50    0.60    --  -94.00 -69.00 -12.64  102
 41  \w   -102.00 -76.00   0.50    0.60    --  -94.00 -66.00 121.41   52
 42  \w    -99.00 -74.00   0.50    0.60    --  -94.00 -69.00 -12.64   50
 43  \w   -103.00 -77.00   0.50    0.60    --  -94.00 -62.00-163.95   52
 44  \w   -113.00 -76.00   0.50    0.60    --  -94.00 -64.00-151.27   74
 45  \w   -166.00-140.00   0.50    0.60    --  -94.00 -66.00 121.41   52
 46  \w   -151.00 -76.00   0.50    0.60    --  -94.00 -68.00 165.47  150
 47  \w    -97.00 -71.00   0.50    0.60    --  -94.00 -77.00-167.53   52
 48  \w   -135.00-102.00   0.50    0.60    --  -94.00 -77.00-167.53   66
 49  \w   -126.00 -75.00   0.50    0.60    --  -94.00 -68.00  -8.07  102
 50  \w   -157.00-130.00   0.50    0.60    --  -94.00 -68.00  -8.07   54
 51  \w    -97.00 -72.00   0.50    0.60    --  -94.00 -77.00 -60.50   50
 52  \w   -106.00 -75.00   0.50    0.60    --  -94.00 -68.00-117.44   62
 53  \w   -156.00-130.00   0.50    0.60    --  -94.00 -77.00 -60.50   52
 54  \w   -107.00 -75.00   0.50    0.60    --  -94.00 -68.00-125.61   64
 55  \w   -109.00 -76.00   0.50    0.60    --  -94.00 -66.00 133.01   66
 56  \w   -166.00-111.00   0.50    0.60    --  -94.00 -68.00-125.61  110
 57  \w    -96.00 -71.00   0.50    0.60    --  -94.00 -78.00 -37.75   50
 58  \w   -164.00 -72.00   0.50    0.60    --  -94.00 -77.00 -69.26  184
 59  \w    -97.00 -68.00   0.50    0.60    --  -90.00 -75.00 -19.66   58
 60  \w   -101.00 -68.00   0.50    0.60    --  -90.00 -75.00 175.77   66
 61  \w    -95.00 -69.00   0.50    0.60    --  -90.00 -73.00  73.94   52
 62  \w   -101.00 -72.00   0.50    0.60    --  -90.00 -65.00 139.68   58
 63  \w    -98.00 -72.00   0.50    0.60    --  -90.00 -66.00 122.40   52
 64  \w    -98.00 -67.00   0.50    0.60    --  -90.00 -76.00 -30.04   62
 65  \w    -92.00 -67.00   0.50    0.60    --  -90.00 -76.00-159.43   50
 66  \w    -93.00 -67.00   0.50    0.60    --  -90.00 -76.00  52.75   52
 67  \w    -94.00 -68.00   0.50    0.60    --  -86.00 -64.00  97.55   52
 68  \w    -95.00 -69.00   0.50    0.60    --  -86.00 -66.00-146.53   52
 69  \w    -91.00 -65.00   0.50    0.60    --  -86.00 -72.00  87.80   52
 70  \w    -99.00 -64.00   0.50    0.60    --  -86.00 -75.00 -62.97   70
 71  \w    -90.00 -64.00   0.50    0.60    --  -86.00 -75.00-171.40   52
 72  \w    -93.00 -67.00   0.50    0.60    --  -86.00 -67.00 147.09   52
 73  \w   -103.00 -68.00   0.50    0.60    --  -86.00 -65.00   2.94   70
 74  \w    -89.00 -64.00   0.50    0.60    --  -86.00 -75.00  58.76   50
 75  \w    -97.00 -66.00   0.50    0.60    --  -86.00 -74.00-100.81   62
 76  \w    -92.00 -66.00   0.50    0.60    --  -82.00 -66.00 131.18   52
 77  \w    -91.00 -65.00   0.50    0.60    --  -82.00 -66.00 118.70   52
 78  \w    -91.00 -65.00   0.50    0.60    --  -82.00 -64.00-145.94   52
 79  \w    -96.00 -60.00   0.50    0.60    --  -82.00 -78.00 -90.62   72
 80  \w    -87.00 -61.00   0.50    0.60    --  -82.00 -73.00 165.53   52
 81  \w    -88.00 -62.00   0.50    0.60    --  -82.00 -73.00  65.26   52
 82  \w    -87.00 -61.00   0.50    0.60    --  -82.00 -73.00  75.82   52
 83  \w    -88.00 -62.00   0.50    0.60    --  -82.00 -71.00  96.48   52
 84  \w    -88.00 -62.00   0.50    0.60    --  -78.00 -62.00-176.64   52
 85  \w    -88.00 -58.00   0.50    0.60    --  -78.00 -70.00-133.47   60
 86  \w    -83.00 -57.00   0.50    0.60    --  -78.00 -73.00 112.13   52
 87  \w    -83.00 -57.00   0.50    0.60    --  -78.00 -72.00 -19.64   52
 88  \w    -93.00 -57.00   0.50    0.60    --  -78.00 -73.00 -30.30   72
 89  \w    -82.00 -57.00   0.50    0.60    --  -78.00 -77.00 155.20   50
 90  \w    -93.00 -53.00   0.50    0.15    --  -74.00 -73.00 -56.24   80
 91  \w    -82.00 -56.00   0.50    0.15    --  -74.00 -66.00-158.24   52
 92  \w    -78.00 -52.00   0.50    0.15    --  -74.00 -75.00 149.11   52
 93  \w    -78.00 -53.00   0.50    0.15    --  -74.00 -73.00 137.89   50
 94  \w    -79.00 -53.00   0.50    0.15    --  -74.00 -73.00 -97.84   52
 95  \w   -100.00 -54.00   0.50    0.15    --  -74.00 -71.00  15.08   92
 96  \w    -81.00 -55.00   0.50    0.15    --  -74.00 -69.00 113.45   52
 97  \w    -80.00 -55.00   0.50    0.15    --  -74.00 -68.00 -22.40   50
 98  \w    -89.00 -53.00   0.50    0.15    --  -74.00 -73.00 -84.10   72
 99  \w    -82.00 -56.00   0.50    0.15    --  -74.00 -70.00   6.51   52
100  \w    -77.00 -51.00   0.50    0.15    --  -74.00 -77.00  52.92   52
101  \w    -73.00 -47.00   0.50    0.15    --  -70.00 -77.00  77.51   52
102  \w    -74.00 -48.00   0.50    0.15    --  -70.00 -75.00  91.74   52
103  \w    -78.00 -51.00   0.50    0.15    --  -70.00 -69.00-136.64   54
104  \w    -78.00 -49.00   0.50    0.15    --  -66.00 -63.00 149.76   58
105  \w    -80.00 -49.00   0.50    0.15    --  -66.00 -66.00 175.41   62
106  \w     44.00  70.00   0.50    0.15    --   66.00  75.00   4.54   52
107  \w     43.00  69.00   0.50    0.15    --   66.00  77.00 163.49   52
108  \w    -67.00 -41.00   0.50    0.15    --  -62.00 -72.00-153.15   52
109  \w    -67.00 -40.00   0.50    0.15    --  -62.00 -75.00 -46.05   54
110  \w    -65.00 -39.00   0.50    0.15    --  -62.00 -78.00 -62.46   52
111  \w     40.00  66.00   0.50    0.15    --   62.00  76.00 -64.85   52
112  \w     39.00  65.00   0.50    0.15    --   62.00  77.00 -45.90   52
113  \w    -61.00 -35.00   0.50    0.15    --  -58.00 -78.00 -40.06   52
114  \w    -63.00 -37.00   0.50    0.15    --  -58.00 -76.00-116.22   52
115  \w    -63.00 -35.00   0.50    0.15    --  -58.00 -76.00 -24.57   56
116  \w    -60.00 -35.00   0.50    0.15    --  -58.00 -77.00-131.73   50
117  \w     38.00  64.00   0.50    0.15    --   58.00  74.00  44.24   52
118  \w     38.00  64.00   0.50    0.15    --   58.00  73.00  69.02   52
119  \w    -63.00 -33.00   0.50    0.15    --  -54.00 -77.00  14.69   60
120  \w   -122.00 -96.00   0.50    0.15    --  -54.00 -76.00 161.93   52
121  \w    -58.00 -32.00   0.50    0.15    --  -54.00 -77.00  42.55   52
122  \w    -56.00 -31.00   0.50    0.15    --  -54.00 -76.00 161.93   50
123  \w     87.00 113.00   0.50    0.15    --   54.00  77.00-105.86   52
124  \w     32.00  58.00   0.50    0.15    --   54.00  77.00  52.03   52
125  \w     32.00  58.00   0.50    0.15    --   54.00  75.00-149.36   52
126  \w     31.00  57.00   0.50    0.15    --   54.00  77.00-105.86   52
127  \w    -54.00 -28.00   0.50    0.15    --  -50.00 -78.00 103.04   52
128  \w     30.00  69.00   0.50    0.15    --   50.00  74.00 179.04   78
129  \w     28.00  54.00   0.50    0.15    --   50.00  75.00 126.34   52
130  \w    -97.00 -72.00   0.50    0.15    --  -46.52-140.00  -7.00   50
131  \w    -96.00 -19.00   0.50    0.15    --  -46.52 129.00-121.00  154
132  \w     57.00  83.00   0.50    0.15    --   46.52-140.00  -7.00   52
133  \w     29.00  62.00   0.50    0.15    --   46.52-129.00 165.00   66
134  \w     82.00 116.00   0.50    0.15    --   46.52 140.00  51.00   68
135  \w   -101.00 -25.00   0.50    0.15    --  -46.52 140.00  51.00  152
136  \w   -118.00 -90.00   0.50    0.15    --  -46.52   0.00  30.00   56
137  \w    -64.00 -38.00   0.50    0.15    --  -46.52 -40.00  51.14   52
138  \w    -58.00 -32.00   0.50    0.15    --  -46.52 -57.00  60.00   52
139  \w    -78.00 -38.00   0.50    0.15    --  -46.52 -37.00  30.00   80
140  \w     28.00  67.00   0.50    0.15    --   46.52  77.00 -60.00   78
141  \w     74.00 117.00   0.50    0.15    --   46.52  77.00 -60.00   86
142  \w     56.00 120.00   0.50    0.15    --   46.52  19.00-120.00  128
143  \w     24.00  50.00   0.50    0.15    --   46.52  77.00 150.00   52
144  \w     36.00  65.00   0.50    0.15    --   46.52  19.00 120.00   58
145  \w     40.00  68.00   0.50    0.15    --   46.52  37.00 120.00   56
146  \w      8.00  35.00   0.50    0.15    --   34.00  88.00   2.74   54
147  \w      4.00  29.00   0.50    0.15    --   34.00  93.00 -96.53   50
148  \w     -5.00  21.00   0.50    0.15    --   22.00  96.00 148.00   52
149  \w     -7.00  31.00   0.50    0.15    --   22.00  91.00-125.55   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_details
'Rigaku Oxford Difffraction, UG2 \k goniometer'
_diffrn_measurement_device_type
'Rigaku 007HF equipped with Varimax confocal mirrors and a UG2 goniometer and HyPix 6000HE detector'
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_measurement_specimen_support 'MiTeGen loops'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0410114000
_diffrn_orient_matrix_UB_12      0.0087908000
_diffrn_orient_matrix_UB_13      -0.0074820000
_diffrn_orient_matrix_UB_21      0.0166124000
_diffrn_orient_matrix_UB_22      -0.0113006000
_diffrn_orient_matrix_UB_23      0.0491180000
_diffrn_orient_matrix_UB_31      0.0016780000
_diffrn_orient_matrix_UB_32      -0.1026601000
_diffrn_orient_matrix_UB_33      -0.0060808000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  'Varimax focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0132
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            307252
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         2.871
_diffrn_source                   'Rotating anode'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_target            Cu
_diffrn_source_type              'Rigaku 007 HF'
_diffrn_source_voltage           40.0
_exptl_absorpt_coefficient_mu    19.114
_exptl_absorpt_correction_T_max  0.475
_exptl_absorpt_correction_T_min  0.056
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.89a (Rigaku Oxford Diffraction, 2020)
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_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_description       block
_exptl_crystal_F_000             6650
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.590
_refine_diff_density_min         -0.841
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1070
_refine_ls_number_reflns         14924
_refine_ls_number_restraints     407
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0495
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1056P)^2^+39.2812P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1533
_refine_ls_wR_factor_ref         0.1550
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14104
_reflns_number_total             14924
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            lt5059.cif
_cod_data_source_block           PBA-2-Fluorine_CrystallineSponge
_cod_original_cell_volume        16333.77(19)
_cod_database_code               1569421
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         '(Zn3 I6 N12 H24 C36) (C13 H11 O F)2 (C6 H12)3'
_chemical_oxdiff_usercomment
'ZnCl2 cHEX - Fluro biaryl alcohol: Neat/1ul; 50oC;'
_shelx_estimated_absorpt_t_max   0.515
_shelx_estimated_absorpt_t_min   0.061
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     68.13
_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, All O(H) groups
2. Restrained distances
 O1C-C5C
 1.38 with sigma of 0.02
 O1D-C5D
 1.38 with sigma of 0.02
 C8B-C13B
 1.54 with sigma of 0.02
 C8C-C13C
 1.54 with sigma of 0.02
 C13D-C8D
 1.54 with sigma of 0.02
 F1B-C2B
 1.37 with sigma of 0.02
 F1D-C2D
 1.37 with sigma of 0.02
 F1C-C2C
 1.35 with sigma of 0.02
 C7D-C13D
 2.5 with sigma of 0.04
 C9D-C13D
 2.5 with sigma of 0.04
 C3A-C7A \\sim C7A-C5A
 with sigma of 0.04
 C12A-C4A \\sim C4A-C8A
 with sigma of 0.04
 C3C-C7C \\sim C7C-C5C
 with sigma of 0.04
 C8C-C4C \\sim C4C-C12C
 with sigma of 0.04
 C3D-C7D \\sim C7D-C5D
 with sigma of 0.04
 C12D-C4D \\sim C4D-C8D
 with sigma of 0.04
3. Restrained planarity
 C7C, C8C, C9C, C13C
 with sigma of 0.01
 C6D, C5D, C4D, O1D
 with sigma of 0.01
 C4C, C5C, C6C, O1C
 with sigma of 0.01
 C1B, C2B, C3B, F1B
 with sigma of 0.05
 C3D, C2D, C1D, F1D
 with sigma of 0.01
4. Uiso/Uaniso restraints and constraints
C13A \\sim O1A \\sim C5A \\sim C4A \\sim C6A \\sim C7A \\sim C3A \\sim C1A
\\sim C12A \\sim C8A \\sim C2A \\sim C11A \\sim C9A \\sim F1A \\sim C10A:
within 1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
C4B \\sim C7B \\sim C8B \\sim C12B \\sim C9B \\sim C13B \\sim C11B \\sim C5B
\\sim C3B \\sim C10B \\sim O1B \\sim C6B \\sim C2B \\sim C1B \\sim F1B: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C3C \\sim C7C \\sim C12C \\sim C8C \\sim C4C \\sim C11C \\sim C9C \\sim C13C
\\sim C5C \\sim C10C \\sim O1C \\sim C6C \\sim C2C \\sim C1C \\sim F1C: within
1.7A with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
C7D \\sim F1D \\sim C2D \\sim C1D \\sim C3D \\sim C6D \\sim C4D \\sim C5D \\sim
O1D \\sim C12D \\sim C8D \\sim C11D \\sim C9D \\sim C13D \\sim C10D: within
1.7A with sigma of 0.04 and sigma for terminal atoms of 0.08 within 1.7A
5. Others
 1*[Sof(I302)+Sof(I301)+Sof(Zn31)]+1*[Sof(Zn41)+Sof(I402)+Sof(I401)]+1*
 [Sof(I501)+Sof(I502)+Sof(Zn51)]=1 with esd of 0.00001
 1*[Sof(I306)+Sof(I305)+Sof(Zn33)]+1*[Sof(I406)+Sof(Zn43)+Sof(I405)]+1*
 [Sof(I505)+Sof(I506)+Sof(Zn53)]=1 with esd of 0.00001
 Sof(I403)=Sof(Zn42)=Sof(I404)=1-FVAR(1)
 Sof(I303)=Sof(I304)=Sof(Zn32)=FVAR(1)
 Sof(I302)=Sof(I301)=Sof(Zn31)=FVAR(2)
 Sof(Zn41)=Sof(I402)=Sof(I401)=FVAR(3)
 Sof(I501)=Sof(I502)=Sof(Zn51)=FVAR(4)
 Sof(I306)=Sof(I305)=Sof(Zn33)=FVAR(5)
 Sof(I406)=Sof(Zn43)=Sof(I405)=FVAR(6)
 Sof(I505)=Sof(I506)=Sof(Zn53)=FVAR(7)
 Fixed Sof: O1A(0.29629) H1A(0.29629) F1A(0.29629) C13A(0.29629) H13A(0.29629)
 H13B(0.29629) H13C(0.29629) C8A(0.29629) C9A(0.29629) H9A(0.29629)
 C10A(0.29629) H10A(0.29629) C11A(0.29629) H11A(0.29629) C12A(0.29629)
 H12A(0.29629) C7A(0.29629) C5A(0.29629) C4A(0.29629) C3A(0.29629) H3A(0.29629)
 C2A(0.29629) C1A(0.29629) H1AA(0.29629) C6A(0.29629) H6A(0.29629) C7B(0.23577)
 C8B(0.23577) C9B(0.23577) H9B(0.23577) C10B(0.23577) H10B(0.23577)
 C11B(0.23577) H11B(0.23577) C12B(0.23577) H12B(0.23577) F1B(0.23577)
 O1B(0.23577) H1B(0.23577) C5B(0.23577) C6B(0.23577) H6B(0.23577) C1B(0.23577)
 H1BA(0.23577) C2B(0.23577) C3B(0.23577) H3B(0.23577) C4B(0.23577) F1D(0.20367)
 C4D(0.20367) C5D(0.20367) C6D(0.20367) H6D(0.20367) C1D(0.20367) H1D(0.20367)
 C2D(0.20367) C3D(0.20367) H3D(0.20367) C7D(0.20367) C12D(0.20367)
 H12D(0.20367) C11D(0.20367) H11D(0.20367) C10D(0.20367) H10D(0.20367)
 C9D(0.20367) H9D(0.20367) C8D(0.20367) C7C(0.2) C12C(0.2) H12C(0.2) C11C(0.2)
 H11C(0.2) C10C(0.2) H10C(0.2) C9C(0.2) H9C(0.2) C8C(0.2) O1C(0.2) H1C(0.2)
 C4C(0.2) C5C(0.2) C6C(0.2) H6C(0.2) C1C(0.2) H1CA(0.2) C2C(0.2) C3C(0.2)
 H3C(0.2) F1C(0.2) C13D(0.20367) H13G(0.20367) H13H(0.20367) H13I(0.20367)
 C13B(0.23577) H13D(0.23577) H13E(0.23577) H13F(0.23577) O1D(0.20367)
 H1DA(0.20367) C13C(0.2) H13J(0.2) H13K(0.2) H13L(0.2)
6.a Aromatic/amide H refined with riding coordinates:
 C332(H332), C333(H333), C317(H317), C322(H322), C331(H331), C335(H335),
 C318(H318), C323(H323), C336(H336), C328(H328), C315(H315), C313(H313),
 C330(H330), C329(H329), C314(H314), C312(H312), C304(H304), C320(H320),
 C305(H305), C319(H319), C302(H302), C301(H301), C311(H311), C310(H310),
 C9A(H9A), C10A(H10A), C11A(H11A), C12A(H12A), C3A(H3A), C1A(H1AA), C6A(H6A),
 C9B(H9B), C10B(H10B), C11B(H11B), C12B(H12B), C6B(H6B), C1B(H1BA), C3B(H3B),
 C6D(H6D), C1D(H1D), C3D(H3D), C12D(H12D), C11D(H11D), C10D(H10D), C9D(H9D),
 C12C(H12C), C11C(H11C), C10C(H10C), C9C(H9C), C6C(H6C), C1C(H1CA), C3C(H3C)
6.b Fitted hexagon refined as free rotating group:
 C8A(C9A,C10A,C11A,C12A,C7A), C5A(C4A,C3A,C2A,C1A,C6A), C7B(C8B,C9B,C10B,C11B,
 C12B), C5B(C6B,C1B,C2B,C3B,C4B), C4D(C5D,C6D,C1D,C2D,C3D), C7D(C12D,C11D,C10D,
 C9D,C8D), C7C(C12C,C11C,C10C,C9C,C8C), C4C(C5C,C6C,C1C,C2C,C3C)
6.c Tetrahedral OH refined with everything fixed:
 O1A(H1A), O1B(H1B), O1C(H1C), O1D(H1DA)
6.d Idealised Me refined with everything fixed:
 C13A(H13A,H13B,H13C), C13D(H13G,H13H,H13I), C13B(H13D,H13E,H13F), C13C(H13J,
 H13K,H13L)
;
_shelx_res_checksum              65165
_shelx_hkl_checksum              54100
_olex2_date_sample_data_collection 2021-09-17
_olex2_date_sample_submission    2021-09-17
_olex2_submission_original_sample_id 'Phenyl Biaryl Alcohol-2-Fluorine'
_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 2.001
_oxdiff_exptl_absorpt_empirical_full_min 0.503