A molybdenum complex bearing PNP-type pincer ligands leads to the catalytic reduction of dinitrogen into ammonia.
Arashiba, Kazuya; Miyake, Yoshihiro; Nishibayashi, Yoshiaki; Nature chemistry 3 (2011) 120–125; doi:10.1038/nchem.906

data_1508152
_publ_section_title
;
 A molybdenum complex bearing PNP-type pincer ligands leads to the
 catalytic reduction of dinitrogen into ammonia.
;
_journal_issue                   2
_journal_name_full               'Nature chemistry'
_journal_page_first              120
_journal_page_last               125
_journal_paper_doi               10.1038/nchem.906
_journal_volume                  3
_journal_year                    2011
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C23.75 H44.50 Cl4.50 Mo N P2 '
_chemical_formula_sum            'C23.75 H44.5 Cl4.5 Mo N P2'
_chemical_formula_weight         661.55
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      5
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 125.4800(10)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   28.6387(12)
_cell_length_b                   14.9963(8)
_cell_length_c                   19.6011(7)
_cell_measurement_reflns_used    30067
_cell_measurement_temperature    173.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     6855.1(5)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_ambient_temperature      173.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            32859
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.846
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             2740.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.41
_refine_diff_density_min         -1.11
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  7172 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.00(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_reflns         15167
_refine_ls_R_factor_gt           0.0407
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[3.9000\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0950
_reflns_number_gt                13878
_reflns_number_total             15167
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            nchem.906-s2.cif
_cod_data_source_block           '_20080808'
_cod_original_formula_sum        'C23.75 H44.50 Cl4.50 Mo N P2 '
_cod_database_code               1508152