A combined Mössbauer, magnetic circular dichroism, and density functional theory approach for iron cross-coupling catalysis: electronic structure, in situ formation, and reactivity of iron-mesityl-bisphosphines.
Daifuku, Stephanie L.; Al-Afyouni, Malik H; Snyder, Benjamin E. R.; Kneebone, Jared L.; Neidig, Michael L.; Journal of the American Chemical Society 136 (2014) 9132–9143; doi:10.1021/ja503596m

data_4129254
_publ_section_title
;
 A combined M\"ossbauer, magnetic circular dichroism, and density
 functional theory approach for iron cross-coupling catalysis: electronic
 structure, in situ formation, and reactivity of
 iron-mesityl-bisphosphines.
;
_journal_issue                   25
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9132
_journal_page_last               9143
_journal_paper_doi               10.1021/ja503596m
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C71 H99 Br Fe P2, C4 H10 O'
_chemical_formula_sum            'C75 H109 Br Fe O P2'
_chemical_formula_weight         1224.32
_chemical_name_common            neima06
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
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_cell_angle_gamma                90
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_cell_length_b                   23.733(5)
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_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      22.88
_cell_measurement_theta_min      2.18
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_computing_structure_solution    'SIR2011 (Burla et al., 2012)'
_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD platform'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.1688
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_diffrn_reflns_limit_l_min       -23
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_diffrn_reflns_theta_min         1.591
_diffrn_source                   'fine-focus sealed tube'
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_exptl_crystal_colour            yellow
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_refine_ls_extinction_method     none
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_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1236
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+2.6369P] where P=(Fo^2^+2Fc^2^)/3'
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja503596m_si_004.cif
_cod_data_source_block           neima06
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4129254
_shelx_estimated_absorpt_t_min   0.751
_shelx_estimated_absorpt_t_max   0.849
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_shelx_res_checksum              85955
_shelx_hkl_checksum              63470