Rhodium-Stabilized Diarylcarbenes Behaving as Donor/Acceptor Carbenes
Lee, Maizie; Ren, Zhi; Musaev, Djamaladdin G.; Davies, Huw M. L.; ACS Catalysis  (2020) 6240–6247; doi:10.1021/acscatal.0c01131

data_4517677
_publ_section_title
;
 Rhodium-Stabilized Diarylcarbenes Behaving as Donor/Acceptor Carbenes
;
_journal_name_full               'ACS Catalysis'
_journal_page_first              6240
_journal_page_last               6247
_journal_paper_doi               10.1021/acscatal.0c01131
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C22 H20 O'
_chemical_formula_sum            'C22 H20 O'
_chemical_formula_weight         300.403
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_Int_Tables_number      4
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-12
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6020)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.9956(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.20707(10)
_cell_length_b                   5.82419(4)
_cell_length_c                   12.84587(11)
_cell_measurement_reflns_used    20958
_cell_measurement_temperature    100.3(6)
_cell_measurement_theta_max      76.8180
_cell_measurement_theta_min      3.5440
_cell_volume                     809.923(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.68a (Rigaku OD, 2019)'
_computing_molecular_graphics    'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine 1.3-alpha (Bourhis et al., 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.3(6)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.9981
_diffrn_measured_fraction_theta_max 0.9608
_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     60.00 111.00   0.50    0.50    --   47.95-167.00 178.00  102
  2  \w     92.00 140.00   0.50    1.31    --   98.78-167.00 178.00   96
  3  \w    -87.00 -46.00   0.50    0.50    --  -47.95-167.00 178.00   82
  4  \w   -116.00 -91.00   0.50    1.31    --  -86.25-167.00 178.00   50
  5  \w     86.00 111.00   0.50    1.31    --   98.78-125.00-150.00   50
  6  \w     73.00 112.00   0.50    1.31    --   98.78-125.00 -90.00   78
  7  \w     43.00  68.00   0.50    1.31    --   98.78-125.00  60.00   50
  8  \w     75.00 112.00   0.50    1.31    --   98.78-125.00  60.00   74
  9  \w   -108.00 -73.00   0.50    0.50    --  -47.95-125.00-180.00   70
 10  \w   -116.00 -84.00   0.50    0.50    --  -47.95-125.00   0.00   64
 11  \w     64.00 104.00   0.50    1.31    --   98.78-116.00 -36.00   80
 12  \w     35.00  60.00   0.50    0.50    --   47.95-116.00 -36.00   50
 13  \w   -106.00 -80.00   0.50    1.31    --  -86.25-116.00 -36.00   52
 14  \w     41.00  80.00   0.50    1.31    --   98.78 -77.00 150.00   78
 15  \w     51.00  80.00   0.50    1.31    --   98.78 -77.00 120.00   58
 16  \w   -115.00 -30.00   0.50    0.50    --  -47.95 -77.00 -90.00  170
 17  \w   -151.00-108.00   0.50    1.31    --  -86.25 -77.00 -90.00   86
 18  \w   -102.00 -77.00   0.50    1.31    --  -86.25 -77.00 -90.00   50
 19  \w     26.00  51.00   0.50    1.31    --   98.78 -57.00   0.00   50
 20  \w     29.00  65.00   0.50    1.31    --   98.78 -57.00 -90.00   72
 21  \w   -104.00 -33.00   0.50    0.50    --  -47.95 -57.00 120.00  142
 22  \w   -154.00 -95.00   0.50    1.31    --  -86.25 -57.00  30.00  118
 23  \w     26.00  61.00   0.50    1.31    --   98.78 -38.00  90.00   70
 24  \w     35.00  61.00   0.50    1.31    --   98.78 -38.00   0.00   52
 25  \w     35.00  60.00   0.50    1.31    --   98.78 -38.00  30.00   50
 26  \w     26.00  60.00   0.50    1.31    --   98.78 -38.00-180.00   68
 27  \w     27.00  58.00   0.50    1.31    --   98.78 -38.00-150.00   62
 28  \w     26.00  61.00   0.50    1.31    --   98.78 -38.00 -90.00   70
 29  \w     28.00  61.00   0.50    1.31    --   98.78 -38.00 120.00   66
 30  \w    -54.00 -14.00   0.50    1.31    --  -86.25  38.00 -90.00   80
 31  \w    -56.00 -14.00   0.50    1.31    --  -86.25  38.00  30.00   84
 32  \w    -49.00 -14.00   0.50    1.31    --  -86.25  38.00  60.00   70
 33  \w    107.00 137.00   0.50    1.31    --   98.78 116.00  52.00   60
 34  \w    -78.00 -30.00   0.50    1.31    --  -86.25 116.00  52.00   96
 35  \w    -63.00  -9.00   0.50    0.50    --  -47.95 116.00  52.00  108
 36  \w    109.00 135.00   0.50    1.31    --   98.78 125.00 -30.00   52
 37  \w    142.00 168.00   0.50    1.31    --   98.78 125.00 -30.00   52
 38  \w     95.00 127.00   0.50    1.31    --   98.78 125.00 120.00   64
 39  \w    142.00 167.00   0.50    1.31    --   98.78 125.00 120.00   50
 40  \w     86.00 111.00   0.50    1.31    --   98.78 167.00-161.00   50
 41  \w    -99.00 -74.00   0.50    0.50    --  -47.95 167.00-161.00   50
 42  \w    -86.00 -36.00   0.50    1.31    --  -86.25 167.00-161.00  100
 43  \w     54.00  79.00   0.50    1.00    --   47.95  38.00 -30.00   50
 44  \w    -49.00 -24.00   0.50    1.00    --    2.00 131.00-147.81   50
 45  \w    -59.00 -34.00   0.50    1.00    --   14.00 164.00-154.40   50
 46  \w    -54.00 -28.00   0.50    1.00    --  -30.00 102.00-140.43   52
 47  \w      4.00  41.00   0.50    1.00    --   30.00  88.00  58.02   74
 48  \w     14.00  39.00   0.50    1.00    --   42.00  88.00  47.41   50
 49  \w     12.00  37.00   0.50    1.00    --   42.00  92.00-149.70   50
 50  \w    -70.00 -36.00   0.50    1.00    --  -47.95 -38.00-120.00   68
 51  \w     25.00  51.00   0.50    1.00    --   47.95  77.00 150.00   52
 52  \w     25.00  50.00   0.50    1.00    --   47.95  77.00-120.00   50
 53  \w     27.00  53.00   0.50    1.00    --   50.00  77.00 -40.65   52
 54  \w     32.00  72.00   0.50    1.00    --   54.00  77.00 -99.45   80
 55  \w     31.00  57.00   0.50    1.00    --   54.00  79.00  40.36   52
 56  \w     39.00  65.00   0.50    1.00    --   58.00  73.00-137.54   52
 57  \w     37.00  63.00   0.50    1.00    --   58.00  75.00  -4.89   52
 58  \w     37.00  63.00   0.50    1.00    --   58.00  74.00  83.96   52
 59  \w     34.00  60.00   0.50    1.00    --   58.00  79.00  91.52   52
 60  \w    -75.00 -49.00   0.50    1.00    --  -66.00 -67.00-174.40   52
 61  \w    -73.00 -48.00   0.50    1.00    --  -66.00 -66.00  33.85   50
 62  \w    -72.00 -46.00   0.50    1.00    --  -66.00 -70.00  54.43   52
 63  \w     44.00  70.00   0.50    1.00    --   66.00  76.00 -59.20   52
 64  \w    113.00 139.00   0.50    1.00    --   66.00  76.00 -59.20   52
 65  \w     45.00  72.00   0.50    1.00    --   66.00  76.00 127.89   54
 66  \w     47.00  73.00   0.50    1.00    --   70.00  77.00 -86.29   52
 67  \w     48.00  74.00   0.50    1.00    --   70.00  76.00 138.94   52
 68  \w    -78.00 -52.00   0.50    3.00    --  -70.00 -65.00  12.16   52
 69  \w    -83.00 -57.00   0.50    3.00    --  -74.00 -67.00 162.12   52
 70  \w    -84.00 -58.00   0.50    3.00    --  -74.00 -66.00 144.58   52
 71  \w    -82.00 -57.00   0.50    3.00    --  -74.00 -63.00 -57.86   50
 72  \w    -77.00 -51.00   0.50    3.00    --  -74.00 -76.00  16.51   52
 73  \w    -82.00 -56.00   0.50    3.00    --  -74.00 -65.00-147.36   52
 74  \w    -84.00 -58.00   0.50    3.00    --  -74.00 -62.00 -35.86   52
 75  \w   -136.00-109.00   0.50    3.00    --  -82.00 -77.00 -45.19   54
 76  \w    -86.00 -61.00   0.50    3.00    --  -82.00 -73.00 -22.02   50
 77  \w    -86.00 -60.00   0.50    3.00    --  -82.00 -74.00  19.51   52
 78  \w    -86.00 -60.00   0.50    3.00    --  -82.00 -77.00 -45.19   52
 79  \w   -123.00 -64.00   0.50    3.00    --  -86.00 -74.00-106.20  118
 80  \w   -118.00 -65.00   0.50    3.00    --  -86.25 -74.00-163.32  106
 81  \w   -106.00 -66.00   0.50    3.00    --  -86.25 -74.00  37.95   80
 82  \w   -106.00 -68.00   0.50    3.00    --  -86.25 -67.00 171.27   76
 83  \w   -156.00-131.00   0.50    3.00    --  -86.25 -67.00 171.27   50
 84  \w   -113.00 -67.00   0.50    3.00    --  -86.25 -71.00 165.64   92
 85  \w    -91.00 -66.00   0.50    3.00    --  -86.25 -71.00 -74.81   50
 86  \w   -113.00 -63.00   0.50    3.00    --  -86.25 -77.00   0.00  100
 87  \w   -120.00 -90.00   0.50    3.00    --  -86.25 -99.00   0.00   60
 88  \w   -147.00-121.00   0.50    3.00    --  -86.25 -99.00   0.00   52
 89  \w    -98.00 -65.00   0.50    3.00    --  -86.25 -74.00 111.51   66
 90  \w   -100.00 -63.00   0.50    3.00    --  -86.25 -77.00  90.00   74
 91  \w   -123.00 -65.00   0.50    3.00    --  -86.25 -77.00  60.00  116
 92  \w    -88.00 -63.00   0.50    3.00    --  -86.25 -77.00 -90.00   50
 93  \w   -106.00 -64.00   0.50    3.00    --  -86.25 -77.00-150.00   84
 94  \w   -103.00 -65.00   0.50    3.00    --  -86.25 -75.00 -36.89   76
 95  \w   -149.00-111.00   0.50    3.00    --  -86.25 -75.00 -36.89   76
 96  \w    -90.00 -65.00   0.50    3.00    --  -86.25 -75.00  48.34   50
 97  \w    -95.00 -68.00   0.50    3.00    --  -86.25 -68.00  63.54   54
 98  \w    -90.00 -65.00   0.50    3.00    --  -86.25 -78.00-125.56   50
 99  \w   -120.00 -68.00   0.50    3.00    --  -86.25 -79.00 137.85  104
100  \w   -137.00-112.00   0.50    3.00    --  -86.25 -73.00 102.21   50
101  \w    -90.00 -65.00   0.50    3.00    --  -86.25 -73.00 102.21   50
102  \w   -151.00-113.00   0.50    3.00    --  -86.25 -75.00  48.34   76
103  \w   -159.00-128.00   0.50    3.00    --  -86.25 -74.00-163.32   62
104  \w    -99.00 -63.00   0.50    3.00    --  -86.25 -77.00 -60.00   72
105  \w   -118.00 -63.00   0.50    3.00    --  -86.25 -77.00 150.00  110
106  \w   -147.00 -68.00   0.50    3.00    --  -86.25 -76.00-138.83  158
107  \w     31.00  60.00   0.50    3.00    --   98.78 -38.00 150.00   58
108  \w     70.00  96.00   0.50    3.00    --  107.75 166.00-161.00   52
109  \w     33.00  58.00   0.50    3.00    --  107.75 -15.00 -60.00   50
110  \w     64.00 117.00   0.50    3.00    --  107.75 -15.00 -60.00  106
111  \w     99.00 125.00   0.50    3.00    --  107.75 125.00   0.00   52
112  \w    134.00 161.00   0.50    3.00    --  107.75 125.00   0.00   54
113  \w     44.00  69.00   0.50    3.00    --  107.75 -61.00  60.00   50
114  \w     33.00  58.00   0.50    3.00    --  107.75 -30.00-120.00   50
115  \w     79.00 104.00   0.50    3.00    --  107.75 -95.00-120.00   50
116  \w     42.00  68.00   0.50    3.00    --  107.75 -95.00  30.00   52
117  \w     73.00  99.00   0.50    3.00    --  107.75 -95.00  30.00   52
118  \w     77.00 104.00   0.50    3.00    --  107.75 -95.00 120.00   54
119  \w     51.00  77.00   0.50    3.00    --  107.75 -77.00-180.00   52
120  \w     36.00  61.00   0.50    3.00    --  107.75 -45.00  90.00   50
121  \w     33.00  58.00   0.50    3.00    --  107.75 -30.00  90.00   50
122  \w     79.00 105.00   0.50    3.00    --  107.75 -95.00-150.00   52
123  \w     80.00 105.00   0.50    3.00    --  107.75 -95.00 -90.00   50
124  \w     42.00  69.00   0.50    3.00    --  107.75 -61.00 -60.00   54
;
_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      0.0574260000
_diffrn_orient_matrix_UB_12      0.0375358000
_diffrn_orient_matrix_UB_13      0.1213809000
_diffrn_orient_matrix_UB_21      0.0088854000
_diffrn_orient_matrix_UB_22      -0.2618253000
_diffrn_orient_matrix_UB_23      0.0172596000
_diffrn_orient_matrix_UB_31      0.1299037000
_diffrn_orient_matrix_UB_32      0.0014608000
_diffrn_orient_matrix_UB_33      -0.0196259000
_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  0.0396
_diffrn_reflns_av_unetI/netI     0.0175
_diffrn_reflns_Laue_measured_fraction_full 0.9981
_diffrn_reflns_Laue_measured_fraction_max 0.9608
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24510
_diffrn_reflns_point_group_measured_fraction_full 0.9972
_diffrn_reflns_point_group_measured_fraction_max 0.9439
_diffrn_reflns_theta_full        67.6840
_diffrn_reflns_theta_max         76.99
_diffrn_reflns_theta_min         3.56
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.567
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.420
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.68a (Rigaku Oxford Diffraction, 2019)
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            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       prism
_exptl_crystal_F_000             320.911
_exptl_crystal_recrystallization_method
'The material was recrystallised from --- by as supplied'
_exptl_crystal_size_max          0.449
_exptl_crystal_size_mid          0.283
_exptl_crystal_size_min          0.173
_refine_diff_density_max         0.1068
_refine_diff_density_min         -0.1396
_refine_diff_density_rms         0.0244
_refine_ls_abs_structure_details
'Flack, H. D. (1983). Acta Cryst. A39, 876-881.'
_refine_ls_abs_structure_Flack   -0.0(2)
_refine_ls_d_res_high            0.7912
_refine_ls_d_res_low             12.4084
_refine_ls_goodness_of_fit_ref   1.0592
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     130
_refine_ls_number_reflns         3230
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.0592
_refine_ls_R_factor_all          0.0220
_refine_ls_R_factor_gt           0.0214
_refine_ls_shift/su_max          0.0008
_refine_ls_shift/su_mean         0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0320P)^2^+0.0524P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0551
_refine_ls_wR_factor_ref         0.0554
_reflns_Friedel_coverage         0.923
_reflns_limit_h_max              13
_reflns_limit_h_min              -13
_reflns_limit_k_max              7
_reflns_limit_k_min              -7
_reflns_limit_l_max              16
_reflns_limit_l_min              -16
_reflns_number_gt                3163
_reflns_number_total             3230
_reflns_threshold_expression     I>=2u(I)
_cod_data_source_file            cs0c01131_si_003.cif
_cod_data_source_block           MeOphenylcyclopropanedibenzene
_cod_depositor_comments
'Adding full bibliography for 4517677--4517678.cif.'
_cod_original_sg_symbol_Hall     ' P 2yb'
_cod_database_code               4517677
_chemical_oxdiff_formula         'C18  H28  O22  '
_reflns_odcompleteness_completeness 99.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_olex2_refinement_description
;
1. Others
 Fixed U11: O1(0.015913) C7(0.01549) C2(0.018708) C16(0.020749) C22(0.020133)
 C1(0.018546) C5(0.018418) C17(0.024129) C8(0.018525) C10(0.016471)
 C4(0.016577) C3(0.023212) C18(0.024603) C21(0.024097) C15(0.024099)
 C13(0.019058) C14(0.024325) C6(0.019381) C9(0.01867) C11(0.023729)
 C19(0.026896) C12(0.023818) C20(0.027612) H20(0.055751) H9(0.045359)
 H5(0.03273) H21a(0.031884) H8(0.033763) H18(0.03633) H2(0.024536)
 H21b(0.033284) H6(0.052196) H13(0.023986) H12(0.039391) H11(0.06323)
 H15(0.08694) H3a(0.034742) H3b(0.017351) H14(0.056022) H19(0.037266)
 H00E(0.033486) H17(0.04877) H21c(0.050916)
 Fixed U12: O1(0.00182) C7(-0.001579) C2(0.000908) C16(0.000163) C22(-
 0.002467) C1(0.002121) C5(0.001162) C17(-0.003) C8(0.002016) C10(0.002397)
 C4(0.000132) C3(0.003451) C18(-0.002873) C21(-0.000058) C15(-0.001561)
 C13(0.000917) C14(-0.004839) C6(-0.001653) C9(0.00103) C11(-0.000357)
 C19(0.003362) C12(0.001507) C20(0.00411) H20(0.003057) H9(0.013533)
 H5(0.012651) H21a(-0.006743) H8(0.010293) H18(-0.023345) H2(-0.004742) H21b(-
 0.002206) H6(-0.004049) H13(-0.004577) H12(-0.008232) H11(-0.011908) H15(-
 0.024945) H3a(0.002523) H3b(0.011239) H14(-0.015019) H19(0.005121) H00E(-
 0.003112) H17(-0.006873) H21c(-0.010963)
 Fixed U13: O1(-0.000111) C7(0.002299) C2(-0.00144) C16(-0.001955) C22(-
 0.004064) C1(-0.000566) C5(0.000488) C17(0.002126) C8(0.000634) C10(-0.001184)
 C4(0.000745) C3(-0.000773) C18(0.004693) C21(-0.002408) C15(0.003734)
 C13(0.000835) C14(0.001593) C6(0.001162) C9(0.000102) C11(0.004119)
 C19(0.003219) C12(0.006519) C20(-0.001083) H20(0.007726) H9(-0.007133) H5(-
 0.01129) H21a(0.013542) H8(-0.001061) H18(0.027612) H2(-0.006842) H21b(-
 0.017446) H6(-0.008477) H13(0.025614) H12(0.03239) H11(0.016687) H15(0.034582)
 H3a(0.004029) H3b(0.000938) H14(0.011529) H19(0.030798) H00E(0.007758)
 H17(0.017249) H21c(-0.000449)
 Fixed U22: O1(0.02939) C7(0.02136) C2(0.02208) C16(0.01979) C22(0.03955)
 C1(0.01481) C5(0.01639) C17(0.02297) C8(0.01925) C10(0.01821) C4(0.01514)
 C3(0.02039) C18(0.02694) C21(0.01799) C15(0.01984) C13(0.03116) C14(0.02508)
 C6(0.0202) C9(0.01611) C11(0.02595) C19(0.0281) C12(0.03213) C20(0.02212)
 H20(0.0355) H9(0.04569) H5(0.02349) H21a(0.06942) H8(0.01901) H18(0.03929)
 H2(0.04819) H21b(0.06718) H6(0.03785) H13(0.06547) H12(0.06703) H11(0.03404)
 H15(0.0399) H3a(0.029) H3b(0.03907) H14(0.03512) H19(0.0758) H00E(0.04056)
 H17(0.04225) H21c(0.0408)
 Fixed U23: O1(-0.00065) C7(-0.00002) C2(0.00028) C16(0.00001) C22(-0.00625)
 C1(-0.00104) C5(-0.00283) C17(-0.00287) C8(-0.0003) C10(-0.00037) C4(-0.0003)
 C3(0.00242) C18(-0.00079) C21(-0.00013) C15(-0.00453) C13(0.00218) C14(-
 0.00068) C6(-0.00322) C9(-0.0023) C11(-0.00775) C19(-0.00026) C12(-0.00609)
 C20(-0.00263) H20(-0.0169) H9(-0.01021) H5(-0.01774) H21a(-0.01757) H8(-
 0.00376) H18(-0.00804) H2(-0.00479) H21b(-0.01167) H6(-0.01364) H13(0.00696)
 H12(-0.0393) H11(-0.02712) H15(-0.0239) H3a(0.01435) H3b(0.00871) H14(-
 0.00681) H19(-0.0185) H00E(-0.00991) H17(-0.02381) H21c(-0.00259)
 Fixed U33: O1(0.01908) C7(0.01476) C2(0.015) C16(0.01325) C22(0.02205)
 C1(0.01506) C5(0.01928) C17(0.01993) C8(0.01835) C10(0.01559) C4(0.01314)
 C3(0.0185) C18(0.02283) C21(0.01927) C15(0.02328) C13(0.02301) C14(0.0264)
 C6(0.01711) C9(0.01701) C11(0.02331) C19(0.0189) C12(0.02641) C20(0.02074)
 H20(0.0454) H9(0.03575) H5(0.05011) H21a(0.03482) H8(0.04806) H18(0.06183)
 H2(0.03281) H21b(0.0419) H6(0.04235) H13(0.04266) H12(0.06266) H11(0.06022)
 H15(0.04443) H3a(0.03868) H3b(0.04991) H14(0.08164) H19(0.04352) H00E(0.05479)
 H17(0.05352) H21c(0.04821)
;
_olex2_diffrn_ambient_temperature_device 'Oxford Cryosystems'
_olex2_exptl_crystal_mounting_method 'The crystal was mounted on a loop'
_olex2_submission_original_sample_id MeOphenylcyclopropanedibenzene
_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 1.391
_oxdiff_exptl_absorpt_empirical_full_min 0.575