Teaching old compounds new tricks: efficient N2 fixation by simple Fe(N2)(diphosphine)2 complexes.
Doyle, Laurence R.; Hill, Peter J.; Wildgoose, Gregory G.; Ashley, Andrew E.; Dalton transactions (Cambridge, England : 2003) 45 (2016) 7550–7554; doi:10.1039/c6dt00884d

data_7038956
_publ_section_title
;
 Teaching old compounds new tricks: efficient N2 fixation by simple
 Fe(N2)(diphosphine)2 complexes.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7550
_journal_page_last               7554
_journal_paper_doi               10.1039/c6dt00884d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C24 H64 Fe2 N2 P8'
_chemical_formula_sum            'C24 H64 Fe2 N2 P8'
_chemical_formula_weight         740.23
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-01-15 deposited with the CCDC.
2016-04-05 downloaded from the CCDC.
;
_cell_angle_alpha                90.674(3)
_cell_angle_beta                 90.671(4)
_cell_angle_gamma                115.639(3)
_cell_formula_units_Z            2
_cell_length_a                   9.3450(4)
_cell_length_b                   9.6733(3)
_cell_length_c                   23.4652(10)
_cell_measurement_reflns_used    6128
_cell_measurement_temperature    173
_cell_measurement_theta_max      29.2810
_cell_measurement_theta_min      4.0200
_cell_volume                     1911.86(14)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 15.9825
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.838
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15856
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         29.32
_diffrn_reflns_theta_min         2.94
_exptl_absorpt_coefficient_mu    1.110
_exptl_absorpt_correction_T_max  0.937
_exptl_absorpt_correction_T_min  0.728
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET) 
(compiled Dec  3 2012,18:21:49) 
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            Red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'tabular needles'
_exptl_crystal_F_000             788
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.774
_refine_diff_density_min         -0.637
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         8760
_refine_ls_number_restraints     452
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0431
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0329P)^2^+2.1850P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0900
_refine_ls_wR_factor_ref         0.0984
_reflns_number_gt                7245
_reflns_number_total             8760
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00884d2.cif
_cod_data_source_block           ASH1301
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7038956.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7038956