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_7046057
_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_sum            'C38 H52 Fe N4'
_chemical_formula_weight         620.68
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-02 deposited with the CCDC.
2018-04-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.003(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   17.3563(6)
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_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.68
_cell_measurement_theta_min      2.44
_cell_volume                     3499.1(2)
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_computing_data_collection       'Bruker APEX2'
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_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0408
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_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37447
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.270
_exptl_absorpt_coefficient_mu    0.462
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.7157
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2014/5'
_exptl_crystal_colour            red
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_refine_ls_number_restraints     249
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0385P)^2^+1.1148P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0834
_refine_ls_wR_factor_ref         0.0949
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5970
_reflns_number_total             8039
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt04145d2.cif
_cod_data_source_block           bj21_a
_cod_depositor_comments
'Adding full bibliography for 7046056--7046058.cif.'
_cod_database_code               7046057
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.930
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