Electronic Structure and Bonding in Iron(II) and Iron(I) Complexes Bearing Bisphosphine Ligands of Relevance to Iron-Catalyzed C-C Cross-Coupling.
Kneebone, Jared L.; Fleischauer, Valerie E.; Daifuku, Stephanie L.; Shaps, Ari A.; Bailey, Joseph M.; Iannuzzi, Theresa E.; Neidig, Michael L.; Inorganic chemistry 55 (2015) 272–; doi:10.1021/acs.inorgchem.5b02263

data_4344778
_publ_section_title
;
 Electronic Structure and Bonding in Iron(II) and Iron(I) Complexes
 Bearing Bisphosphine Ligands of Relevance to Iron-Catalyzed C-C
 Cross-Coupling.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              272
_journal_paper_doi               10.1021/acs.inorgchem.5b02263
_journal_volume                  55
_journal_year                    2015
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_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'
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_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
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_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      27.91
_cell_measurement_theta_min      2.30
_cell_volume                     2738.9(5)
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_diffrn_ambient_temperature      100.0(5)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX II CCD Platform'
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_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -14
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
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_diffrn_source                   'fine-focus sealed tube'
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_refine_ls_number_reflns         8357
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0512
_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^)+(0.0493P)^2^+0.5470P] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02263_si_002.cif
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_cod_database_code               4344778
_shelx_estimated_absorpt_t_min   0.958
_shelx_estimated_absorpt_t_max   0.987
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_shelx_hkl_checksum              96029