Catalytic reduction of dinitrogen to ammonia by use of molybdenum-nitride complexes bearing a tridentate triphosphine as catalysts.
Arashiba, Kazuya; Kinoshita, Eriko; Kuriyama, Shogo; Eizawa, Aya; Nakajima, Kazunari; Tanaka, Hiromasa; Yoshizawa, Kazunari; Nishibayashi, Yoshiaki; Journal of the American Chemical Society 137 (2015) 5666–5669; doi:10.1021/jacs.5b02579

data_4129421
_publ_section_title
;
 Catalytic reduction of dinitrogen to ammonia by use of molybdenum-nitride
 complexes bearing a tridentate triphosphine as catalysts.
;
_journal_issue                   17
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5666
_journal_page_last               5669
_journal_paper_doi               10.1021/jacs.5b02579
_journal_volume                  137
_journal_year                    2015
_chemical_formula_moiety         'C58 H61 B Cl F24 Mo N P3'
_chemical_formula_sum            'C58 H61 B Cl F24 Mo N P3'
_chemical_formula_weight         1463.21
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.902(14)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.486(12)
_cell_length_b                   28.395(18)
_cell_length_c                   16.019(11)
_cell_measurement_reflns_used    1112
_cell_measurement_temperature    93
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.77
_cell_volume                     6336(8)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
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_computing_structure_solution    SIR97
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_R_equivalents  0.1965
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_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.433
_exptl_absorpt_correction_T_max  1.000
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2964.00
_exptl_crystal_size_max          0.130
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_refine_ls_R_factor_gt           0.1085
_refine_ls_shift/su_max          0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[1.7000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2343
_reflns_number_gt                6530
_reflns_number_total             14504
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
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