Reversible coordination of N<sub>2</sub> and H<sub>2</sub> to a homoleptic <i>S</i> = 1/2 Fe(i) diphosphine complex in solution and the solid state.
Doyle, Laurence R.; Scott, Daniel J.; Hill, Peter J.; Fraser, Duncan A. X.; Myers, William K.; White, Andrew J. P.; Green, Jennifer C.; Ashley, Andrew E.; Chemical science 9 (2018) 7362–7369; doi:10.1039/c8sc01841c

data_1549705
_publ_section_title
;
 Reversible coordination of N<sub>2</sub> and H<sub>2</sub> to a
 homoleptic <i>S</i> = 1/2 Fe(i) diphosphine complex in solution and the
 solid state.
;
_journal_issue                   37
_journal_name_full               'Chemical science'
_journal_page_first              7362
_journal_page_last               7369
_journal_paper_doi               10.1039/c8sc01841c
_journal_volume                  9
_journal_year                    2018
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H12 B F24, C20 H48 Fe P4'
_chemical_formula_sum            'C52 H60 B F24 Fe P4'
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_space_group_crystal_system      tetragonal
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_space_group_name_Hall           'I -4'
_space_group_name_H-M_alt        'I -4'
_symmetry_space_group_name_Hall  'I -4'
_symmetry_space_group_name_H-M   'I -4'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-07-27 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;
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_computing_structure_solution    'SHELXS-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      173(2)
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_diffrn_measurement_device_type  'Agilent Xcalibur 3 E'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0245
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_diffrn_reflns_limit_h_min       -15
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_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.454
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; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) 
(compiled Feb  1 2013,16:14:44) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       'tabular plates'
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_refine_ls_abs_structure_details
; 
 Refined as an inversion twin. 
;
_refine_ls_abs_structure_Flack   0.03(3)
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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^)+(0.0403P)^2^+3.1240P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
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_reflns_Friedel_fraction_max     0.923
_reflns_number_gt                2993
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_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8sc01841c2.cif
_cod_data_source_block           Fe-depe2_BArF4
_cod_depositor_comments          'Adding full bibliography for 1549705.cif.'
_cod_original_cell_volume        3084.75(18)
_cod_database_code               1549705
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