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_1548321
_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         'C24 H43 Cl F3 Mo N2 O3 P2 S'
_chemical_formula_sum            'C24 H43 Cl F3 Mo N2 O3 P2 S'
_chemical_formula_weight         690.01
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 109.7844(7)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   33.3044(7)
_cell_length_b                   15.2043(3)
_cell_length_c                   13.0074(3)
_cell_measurement_reflns_used    23442
_cell_measurement_temperature    183
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.13
_cell_volume                     6197.8(2)
_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      183
_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  0.0350
_diffrn_reflns_limit_h_max       43
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29890
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  0.930
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2856.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         4.700
_refine_diff_density_min         -1.360
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
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_refine_ls_number_reflns         7091
_refine_ls_R_factor_gt           0.0516
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[12.0000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1050
_reflns_number_gt                6194
_reflns_number_total             7091
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ncomms4737-s4.cif
_cod_data_source_block           20120216
_cod_original_cell_volume        6197.8(3)
_cod_database_code               1548321