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_1548320
_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_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C24 H44.33 Cl Mo N2 P2'
_chemical_formula_sum            'C24 H44.33 Cl Mo N2 P2'
_chemical_formula_weight         554.30
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      178
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   16.3159(5)
_cell_length_b                   16.3159(5)
_cell_length_c                   19.6989(5)
_cell_measurement_reflns_used    31804
_cell_measurement_temperature    198
_cell_measurement_theta_max      27.44
_cell_measurement_theta_min      3.06
_cell_volume                     4541.5(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      198
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0528
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43844
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.909
_exptl_absorpt_correction_T_min  0.908
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1747.98
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.370
_refine_diff_density_min         -1.300
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1406 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.10(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     168
_refine_ls_number_reflns         3451
_refine_ls_R_factor_gt           0.1103
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[62.2000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2165
_reflns_number_gt                3348
_reflns_number_total             3451
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ncomms4737-s3.cif
_cod_data_source_block           '[Mo(N)Cl(PNP)].(1/6)C6H14'
_cod_original_cell_volume        4541.4(2)
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_database_code               1548320