Dispersion forces play a role in (Me<sub>2</sub>IPr)Fe([double bond, length as m-dash]NAd)R<sub>2</sub> (Ad = adamantyl; R = <sup>neo</sup>Pe, 1-nor) insertions and Fe-R bond dissociation enthalpies (BDEs).
Cundari, Thomas R.; Jacobs, Brian P.; MacMillan, Samantha N.; Wolczanski, Peter T.; Dalton transactions (Cambridge, England : 2003) 47 (2018) 6025–6030; doi:10.1039/c7dt04145d

data_7046056
_publ_section_title
;
 Dispersion forces play a role in (Me<sub>2</sub>IPr)Fe([double bond,
 length as m-dash]NAd)R<sub>2</sub> (Ad = adamantyl; R = <sup>neo</sup>Pe,
 1-nor) insertions and Fe-R bond dissociation enthalpies (BDEs).
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6025
_journal_page_last               6030
_journal_paper_doi               10.1039/c7dt04145d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_moiety         'C28 H44 Li4'
_chemical_formula_sum            'C28 H44 Li4'
_chemical_formula_weight         408.39
_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_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2017-10-26
_audit_creation_method
;
Olex2 1.2-ac3
(compiled 2016.08.26 svn.r3337 for Rigaku Oxford Diffraction, GUI svn.r5221)
;
_audit_update_record
;
2017-11-02 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.162(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.3771(2)
_cell_length_b                   10.1982(2)
_cell_length_c                   11.7698(2)
_cell_measurement_reflns_used    23189
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      77.6130
_cell_measurement_theta_min      3.7670
_cell_volume                     1245.57(4)
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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  24.00   0.50    1.00    --  -47.80  99.00  96.00  208
  2  \w    104.00 178.00   0.50    3.00    --  107.75  99.00  96.00  148
  3  \w    153.00 178.00   0.50    3.00    --  107.75  61.00   0.00   50
  4  \w     97.00 151.00   0.50    3.00    --  107.75  45.00 -60.00  108
  5  \w     95.00 122.00   0.50    3.00    --  107.75  61.00   0.00   54
  6  \w     42.00 119.00   0.50    3.00    --  107.75 -45.00  90.00  154
  7  \w     36.00 126.00   0.50    3.00    --  107.75 -67.00  82.00  180
  8  \w     37.00  97.00   0.50    3.00    --  107.75 -94.00  60.00  120
  9  \w     37.00 118.00   0.50    3.00    --  107.75 -45.00-150.00  162
 10  \w   -119.00 -70.00   0.50    1.00    --  -47.80-125.00-150.00   98
 11  \w   -157.00 -71.00   0.50    3.00    --  -86.25 -61.00-135.00  172
 12  \w   -119.00 -70.00   0.50    1.00    --  -47.80-125.00  60.00   98
 13  \w   -119.00 -70.00   0.50    1.00    --  -47.80-125.00 150.00   98
 14  \w     50.00 104.00   0.50    3.00    --  107.75 -62.00-134.00  108
 15  \w    -69.00 -42.00   0.50    1.00    --  -48.05 -37.00   0.00   54
 16  \w   -116.00 -78.00   0.50    1.00    --  -48.05 -37.00   0.00   76
 17  \w    -73.00 -38.00   0.50    1.00    --  -48.05 -37.00  60.00   70
 18  \w     26.00  88.00   0.50    1.00    --   48.05  77.00 150.00  124
 19  \w     38.00  74.00   0.50    1.00    --   48.05  37.00-150.00   72
 20  \w     28.00  77.00   0.50    1.00    --   48.05  77.00  60.00   98
 21  \w     84.00 111.00   0.50    1.00    --   48.05  77.00-150.00   54
 22  \w     26.00  66.00   0.50    1.00    --   48.05  77.00  30.00   80
 23  \w     26.00  76.00   0.50    1.00    --   48.05  77.00 120.00  100
 24  \w     32.00  94.00   0.50    1.00    --   48.05-125.00 -90.00  124
 25  \w     26.00  77.00   0.50    1.00    --   48.05  77.00-150.00  102
 26  \w     35.00  73.00   0.50    1.00    --   48.05  57.00-150.00   76
 27  \w     26.00  61.00   0.50    1.00    --   48.05  77.00 -90.00   70
 28  \w     26.00  65.00   0.50    1.00    --   48.05  77.00 -30.00   78
 29  \w     41.00  92.00   0.50    1.00    --   48.05  19.00-180.00  102
 30  \w    -92.00 -66.00   0.50    3.00    --  -86.25 -72.00 124.31   52
 31  \w    -90.00 -64.00   0.50    3.00    --  -86.25 -77.00-120.00   52
 32  \w    -93.00 -67.00   0.50    3.00    --  -86.25 -70.00  63.65   52
 33  \w   -147.00-121.00   0.50    3.00    --  -86.25 -77.00  60.00   52
 34  \w    -90.00 -65.00   0.50    3.00    --  -86.25 -75.00 163.36   50
 35  \w    -92.00 -66.00   0.50    3.00    --  -86.25 -73.00-139.48   52
 36  \w    -90.00 -64.00   0.50    3.00    --  -86.25 -77.00  30.00   52
 37  \w    -89.00 -64.00   0.50    3.00    --  -86.25 -77.00-180.00   50
 38  \w    -90.00 -64.00   0.50    3.00    --  -86.25 -77.00 150.00   52
 39  \w    -91.00 -66.00   0.50    3.00    --  -86.25 -72.00 -82.37   50
 40  \w    -89.00 -64.00   0.50    3.00    --  -86.25 -77.00  60.00   50
 41  \w    -96.00 -70.00   0.50    3.00    --  -86.25 -65.00  -1.80   52
 42  \w   -148.00-123.00   0.50    3.00    --  -86.25 -75.00 163.36   50
 43  \w    -93.00 -67.00   0.50    3.00    --  -86.25 -71.00 -53.80   52
 44  \w    -90.00 -64.00   0.50    3.00    --  -86.25 -77.00 -30.00   52
 45  \w    -91.00 -66.00   0.50    3.00    --  -86.25 -74.00-161.35   50
 46  \w   -155.00-129.00   0.50    3.00    --  -86.25 -77.00-150.00   52
 47  \w    -92.00 -66.00   0.50    3.00    --  -86.25 -79.00 -93.44   52
 48  \w    -89.00 -64.00   0.50    3.00    --  -86.25 -77.00 120.00   50
 49  \w    -91.00 -65.00   0.50    3.00    --  -86.25 -77.00  90.00   52
 50  \w    -94.00 -68.00   0.50    3.00    --  -86.25 -68.00  92.20   52
 51  \w    -90.00 -64.00   0.50    3.00    --  -86.25 -77.00   0.00   52
 52  \w    -93.00 -67.00   0.50    3.00    --  -86.25 -70.00  35.76   52
 53  \w    -91.00 -65.00   0.50    3.00    --  -86.25 -77.00 -60.00   52
 54  \w    -87.00 -62.00   0.50    3.00    --  -86.25 -82.00  -8.82   50
 55  \w    -89.00 -64.00   0.50    3.00    --  -86.25 -77.00-150.00   50
 56  \w     37.00  65.00   0.50    3.00    --  107.75-125.00-120.00   56
 57  \w     95.00 121.00   0.50    3.00    --  107.75  61.00 120.00   52
 58  \w     70.00  96.00   0.50    3.00    --  107.75 -94.00  90.00   52
 59  \w     89.00 131.00   0.50    3.00    --  107.75  77.00-180.00   84
 60  \w     38.00  64.00   0.50    3.00    --  107.75 -94.00  90.00   52
 61  \w     63.00  99.00   0.50    3.00    --  107.75 -94.00-120.00   72
 62  \w    150.00 177.00   0.50    3.00    --  107.75  61.00-150.00   54
 63  \w     83.00 108.00   0.50    3.00    --  107.75 -94.00   0.00   50
 64  \w     95.00 120.00   0.50    3.00    --  107.75  61.00-150.00   50
 65  \w     38.00  78.00   0.50    3.00    --  107.75 -94.00   0.00   80
 66  \w    128.00 164.00   0.50    3.00    --  107.75  77.00 -90.00   72
 67  \w     86.00 145.00   0.50    3.00    --  107.75  77.00   0.00  118
 68  \w     87.00 120.00   0.50    3.00    --  107.75  77.00 -90.00   66
 69  \w     69.00 119.00   0.50    3.00    --  107.75-125.00   0.00  100
 70  \w    135.00 173.00   0.50    3.00    --  107.75  77.00 150.00   76
 71  \w     86.00 144.00   0.50    3.00    --  107.75  77.00  60.00  116
 72  \w    127.00 167.00   0.50    3.00    --  107.75  77.00 -60.00   80
 73  \w     94.00 153.00   0.50    3.00    --  107.75  61.00-120.00  118
 74  \w     55.00 118.00   0.50    3.00    --  107.75-125.00 -90.00  126
 75  \w     78.00 104.00   0.50    3.00    --  107.75 -94.00 120.00   52
 76  \w     94.00 132.00   0.50    3.00    --  107.75  77.00 -30.00   76
 77  \w     86.00 122.00   0.50    3.00    --  107.75  77.00 -60.00   72
 78  \w     40.00  65.00   0.50    3.00    --  107.75 -94.00 120.00   50
 79  \w     86.00 174.00   0.50    3.00    --  107.75  77.00  10.11  176
 80  \w    153.00 178.00   0.50    3.00    --  107.75  61.00-180.00   50
 81  \w     93.00 171.00   0.50    3.00    --  107.75  61.00  60.00  156
 82  \w     93.00 124.00   0.50    3.00    --  107.75  61.00-180.00   62
 83  \w    129.00 154.00   0.50    3.00    --  107.75  77.00  90.00   50
 84  \w    143.00 176.00   0.50    3.00    --  107.75  15.00-150.00   66
 85  \w     86.00 122.00   0.50    3.00    --  107.75  77.00  90.00   72
 86  \w    125.00 167.00   0.50    3.00    --  107.75  77.00 120.00   84
 87  \w     91.00 146.00   0.50    3.00    --  107.75  77.00-150.00  110
 88  \w     86.00 169.00   0.50    3.00    --  107.75  77.00-120.00  166
 89  \w     98.00 130.00   0.50    3.00    --  107.75  15.00-150.00   64
 90  \w     89.00 115.00   0.50    3.00    --  107.75  77.00  30.00   52
 91  \w     74.00 120.00   0.50    3.00    --  107.75-125.00-120.00   92
 92  \w     88.00 118.00   0.50    3.00    --  107.75  77.00 120.00   60
 93  \w     37.00 107.00   0.50    3.00    --  107.75 -94.00  30.00  140
 94  \w    108.00 155.00   0.50    3.00    --  107.75  30.00   0.00   94
 95  \w     94.00 139.00   0.50    3.00    --  107.75  61.00  90.00   90
 96  \w     86.00 122.00   0.50    3.00    --  107.75  77.00 150.00   72
;
_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      -0.0979099000
_diffrn_orient_matrix_UB_12      -0.1044299000
_diffrn_orient_matrix_UB_13      -0.0387756000
_diffrn_orient_matrix_UB_21      0.0573549000
_diffrn_orient_matrix_UB_22      -0.0979167000
_diffrn_orient_matrix_UB_23      0.0859079000
_diffrn_orient_matrix_UB_31      -0.0956462000
_diffrn_orient_matrix_UB_32      0.0480597000
_diffrn_orient_matrix_UB_33      0.0909588000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33926
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         78.042
_diffrn_reflns_theta_min         3.756
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.413
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.749
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
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_density_diffrn    1.089
_exptl_crystal_description       block
_exptl_crystal_F_000             448
_exptl_crystal_size_max          0.206
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.101
_refine_diff_density_max         0.266
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details
;
 Flack x determined using 2405 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.29(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5229
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0425
_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^)+(0.0813P)^2^+0.1594P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1120
_refine_ls_wR_factor_ref         0.1125
_reflns_Friedel_coverage         0.882
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.986
_reflns_number_gt                5204
_reflns_number_total             5229
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04145d2.cif
_cod_data_source_block           rbj4_abs
_cod_depositor_comments
'Adding full bibliography for 7046056--7046058.cif.'
_cod_database_code               7046056
_shelx_shelxl_version_number     2016/6
_chemical_oxdiff_formula         C28H44Li4
_chemical_oxdiff_usercomment     'Crystallized from hexane'
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     74.33
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.7641(17) 0.2359(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3.a Ternary CH refined with riding coordinates:
 C4(H4), C11(H11), C18(H18), C25(H25)
3.b Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C5(H5A,H5B), C6(H6B,H6A), C7(H7A,H7B), C9(H9A,H9B),
 C10(H10A,H10B), C12(H12A,H12B), C13(H13A,H13B), C14(H14B,H14A), C16(H16B,H16A),
  C17(H17A,H17B), C19(H19A,H19B), C20(H20A,H20B), C21(H21B,H21A), C23(H23B,
 H23A), C24(H24A,H24B), C26(H26A,H26B), C27(H27A,H27B), C28(H28B,H28A)
;
_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 1.637
_oxdiff_exptl_absorpt_empirical_full_min 0.743