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_4344779
_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
_chemical_formula_moiety         'C58 H88 Cl2 Fe P2, 2(C4 H8 O2)'
_chemical_formula_sum            'C66 H104 Cl2 Fe O4 P2'
_chemical_formula_weight         1150.18
_chemical_name_common            neijk04
_chemical_name_systematic
; 
 ? 
;
_space_group_crystal_system      monoclinic
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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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 102.479(6)
_cell_angle_gamma                90
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_cell_length_b                   28.716(8)
_cell_length_c                   16.870(5)
_cell_measurement_reflns_used    4038
_cell_measurement_temperature    100.0(5)
_cell_measurement_theta_max      29.45
_cell_measurement_theta_min      2.22
_cell_volume                     6686(3)
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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'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0998
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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       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78114
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        29.575
_diffrn_reflns_theta_max         29.574
_diffrn_reflns_theta_min         1.425
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.396
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6845
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_exptl_crystal_description       needle
_exptl_crystal_F_000             2488
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_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     713
_refine_ls_number_reflns         18751
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1193
_refine_ls_R_factor_gt           0.0618
_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^)+(0.0746P)^2^] 
 where P=(Fo^2^+2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1419
_refine_ls_wR_factor_ref         0.1649
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10927
_reflns_number_total             18751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic5b02263_si_002.cif
_cod_data_source_block           neijk04
_cod_database_code               4344779
_shelx_estimated_absorpt_t_min   0.833
_shelx_estimated_absorpt_t_max   0.954
_shelxl_version_number           2012-9
_shelx_res_checksum              32976
_shelx_hkl_checksum              31297