Catalytic Formation of Ammonia from Molecular Dinitrogen by Use of Dinitrogen-Bridged Dimolybdenum-Dinitrogen Complexes Bearing PNP-Pincer Ligands: Remarkable Effect of Substituent at PNP-Pincer Ligand.
Kuriyama, Shogo; Arashiba, Kazuya; Nakajima, Kazunari; Tanaka, Hiromasa; Kamaru, Nobuaki; Yoshizawa, Kazunari; Nishibayashi, Yoshiaki; Journal of the American Chemical Society 136 (2014) 9719–9731; doi:10.1021/ja5044243

data_4122098
_publ_section_title
;
 Catalytic Formation of Ammonia from Molecular Dinitrogen by Use of
 Dinitrogen-Bridged Dimolybdenum-Dinitrogen Complexes Bearing PNP-Pincer
 Ligands: Remarkable Effect of Substituent at PNP-Pincer Ligand.
;
_journal_issue                   27
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9719
_journal_page_last               9731
_journal_paper_doi               10.1021/ja5044243
_journal_volume                  136
_journal_year                    2014
_chemical_formula_moiety         'C57 H102 Mo2 N12 P4'
_chemical_formula_sum            'C57 H102 Mo2 N12 P4'
_chemical_formula_weight         1271.29
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                95.687(4)
_cell_angle_beta                 114.830(4)
_cell_angle_gamma                106.543(4)
_cell_formula_units_Z            2
_cell_length_a                   14.832(3)
_cell_length_b                   15.833(3)
_cell_length_c                   17.039(3)
_cell_measurement_reflns_used    21417
_cell_measurement_temperature    173
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.02
_cell_volume                     3369.4(11)
_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)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.48
_diffrn_standards_number         0
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_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[7.3000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                12783
_reflns_number_total             15220
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja5044243_si_002.cif
_cod_data_source_block           '[Mo(N2)2(3d)]2(mu-N2)_(1d)'
_cod_depositor_comments
'Adding full bibliography for 4122097--4122101.cif.'
_cod_original_cell_volume        3369.2(9)
_cod_database_code               4122098