Alkali-Controlled C-H Cleavage or N-C Bond Formation by N2-Derived Iron Nitrides and Imides.
MacLeod, K. Cory; Menges, Fabian S.; McWilliams, Sean F.; Craig, Stephanie M.; Mercado, Brandon Q.; Johnson, Mark A.; Holland, Patrick L.; Journal of the American Chemical Society 138 (2016) 11185–11191; doi:10.1021/jacs.6b04984

data_4125206
_publ_section_title
;
 Alkali-Controlled C-H Cleavage or N-C Bond Formation by N2-Derived Iron
 Nitrides and Imides.
;
_journal_issue                   35
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              11185
_journal_page_last               11191
_journal_paper_doi               10.1021/jacs.6b04984
_journal_volume                  138
_journal_year                    2016
_chemical_formula_moiety         'C66 H81 Fe3 N8'
_chemical_formula_sum            'C66 H81 Fe3 N8'
_chemical_formula_weight         1153.93
_space_group_crystal_system      triclinic
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_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_alpha                97.973(7)
_cell_angle_beta                 92.876(7)
_cell_angle_gamma                107.661(8)
_cell_formula_units_Z            2
_cell_length_a                   11.7403(2)
_cell_length_b                   13.7572(3)
_cell_length_c                   21.6519(15)
_cell_measurement_reflns_used    66094
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      2.1
_cell_volume                     3284.2(3)
_computing_cell_refinement
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_collection
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_data_reduction
'CrystalClear-SM Expert 2.0 r15 (Rigaku, 2011)'
_computing_molecular_graphics
;
Dolomanov, O.V., Bourhis, L.J., Gildea, R.J, Howard, J.A.K. & Puschmann, H.
(2009), J. Appl. Cryst. 42, 339-341.
;
_computing_publication_material  'CIFTAB-2014/2 (Sheldrick, 2014)'
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_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 22.2
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Rigaku Saturn 944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.1462
_diffrn_reflns_av_unetI/netI     0.0775
_diffrn_reflns_Laue_measured_fraction_full 0.983
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_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
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_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            117015
_diffrn_reflns_point_group_measured_fraction_full 0.983
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_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.144
_diffrn_reflns_theta_min         2.070
_diffrn_source                   'Rotating Anode'
_exptl_absorpt_coefficient_mu    5.564
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private Communication'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1222
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.050
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_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     717
_refine_ls_number_reflns         11756
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0763
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1238P)^2^+1.8334P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2139
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9307
_reflns_number_total             11756
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4125204--4125208.cif.'
_cod_database_code               4125206
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.388
_shelx_estimated_absorpt_t_max   0.768
_shelx_res_checksum              58065
_shelx_hkl_checksum              62465
_shelx_fab_checksum              23007