Bimetallic iron-tin catalyst for N<sub>2</sub> to NH<sub>3</sub> and a silyldiazenido model intermediate.
Dorantes, Michael J.; Moore, James T.; Bill, Eckhard; Mienert, Bernd; Lu, Connie C.; Chemical communications (Cambridge, England) 56 (2020) 11030–11033; doi:10.1039/d0cc04563b

data_7127013
_publ_section_title
;
 Bimetallic iron-tin catalyst for N<sub>2</sub> to NH<sub>3</sub> and a
 silyldiazenido model intermediate.
;
_journal_issue                   75
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11030
_journal_page_last               11033
_journal_paper_doi               10.1039/d0cc04563b
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         2(C42H69FeN6P3SiSn),(C4H10O)
_chemical_formula_sum            'C88 H148 Fe2 N12 O P6 Si2 Sn2'
_chemical_formula_weight         1981.26
_chemical_name_common            LSnFeNNSiMe3(3),18198
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc25d9ws
_audit_creation_method           SHELXL-2018/1
_audit_update_record
;
2020-06-03 deposited with the CCDC.	2020-08-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_length_b                   21.538(2)
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker Phorton II CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0895
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
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_diffrn_reflns_limit_k_max       30
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_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            119559
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.534
_diffrn_reflns_theta_min         2.159
_diffrn_source                   micro
_exptl_absorpt_coefficient_mu    0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, R. Blessing, 1995'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.094
_exptl_crystal_size_mid          0.066
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_refine_diff_density_max         0.772
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_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     538
_refine_ls_number_reflns         14760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.055
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0132P)^2^+8.0833P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0740
_refine_ls_wR_factor_ref         0.0812
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11238
_reflns_number_total             14760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc04563b3.cif
_cod_data_source_block           3_LSnFe(NNSiMe3)_18198
_cod_depositor_comments
'Adding full bibliography for 7127010--7127013.cif.'
_cod_original_cell_volume        4831.8(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7127013
_publcif_datablock.id            {ba776e98-f1ce-4f55-97a3-bec0300f0a23}
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.914
_shelx_estimated_absorpt_t_max   0.943
_shelx_res_checksum              16293
_publcif_funding_html
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