Unique behaviour of dinitrogen-bridged dimolybdenum complexes bearing pincer ligand towards catalytic formation of ammonia
Hiromasa Tanaka; Kazuya Arashiba; Shogo Kuriyama; Akira Sasada; Kazunari Nakajima; Kazunari Yoshizawa; Yoshiaki Nishibayashi; Nature Communications 5 (2014) 3737–; doi:10.1038/ncomms4737

data_1548322
_publ_section_title
;
 Unique behaviour of dinitrogen-bridged dimolybdenum complexes bearing
 pincer ligand towards catalytic formation of ammonia
;
_journal_name_full               'Nature Communications'
_journal_page_first              3737
_journal_paper_doi               10.1038/ncomms4737
_journal_volume                  5
_journal_year                    2014
_chemical_formula_moiety         'C33 H57 Cl F3 Mo N3 O4 P2 S'
_chemical_formula_sum            'C33 H57 Cl F3 Mo N3 O4 P2 S'
_chemical_formula_weight         842.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 119.0773(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   16.4904(4)
_cell_length_b                   16.7621(3)
_cell_length_c                   16.7720(4)
_cell_measurement_reflns_used    25752
_cell_measurement_temperature    198
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.04
_cell_volume                     4051.71(16)
_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      198
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            39582
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.778
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1760.00
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.814
_refine_diff_density_min         -0.775
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     493
_refine_ls_number_reflns         9260
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[3.5450\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0718
_reflns_number_gt                7098
_reflns_number_total             9260
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ncomms4737-s5.cif
_cod_data_source_block           '[Mo(NH)Cl(PNP)(py)]OTf.thf'
_cod_original_cell_volume        4051.73(15)
_cod_database_code               1548322