Catalytic NH<sub>3</sub> oxidation to N<sub>2</sub> by hydrogen atom abstraction using a low-valent molybdenum complex.
Benedict, Rory J.; Heiden, Zachariah M.; Stephens, David N.; Arulsamy, Navamoney; Mock, Michael T.; Chemical communications (Cambridge, England) 61 (2025) 10315–10318; doi:10.1039/d5cc02433a

data_7134649
_publ_section_title
;
 Catalytic NH<sub>3</sub> oxidation to N<sub>2</sub> by hydrogen atom
 abstraction using a low-valent molybdenum complex.
;
_journal_issue                   56
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10315
_journal_page_last               10318
_journal_paper_doi               10.1039/d5cc02433a
_journal_volume                  61
_journal_year                    2025
_chemical_formula_moiety         'C27 H39 Mo N3 O3 P2, C6 H5 F'
_chemical_formula_sum            'C33 H44 F Mo N3 O3 P2'
_chemical_formula_weight         707.59
_chemical_name_common            DS-Mo-1
_chemical_name_systematic        Mo(CO)3(NH3)(P2N2)
_chemical_properties_physical
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_update_record
;
2025-03-16 deposited with the CCDC.	2025-06-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.924(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.868(2)
_cell_length_b                   13.210(2)
_cell_length_c                   18.026(3)
_cell_measurement_reflns_used    9963
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      27.3614
_cell_measurement_theta_min      2.3579
_cell_volume                     3349.1(9)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.16'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 1380)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_solution    'XT, VERSION 2018/2'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1753
_diffrn_reflns_av_unetI/netI     0.0766
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            78535
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         27.10
_diffrn_reflns_theta_min         1.95
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    0.530
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
"Comparison of silver and molybdenum microfocus X-ray sources for
single-crystal structure determination"
J. Appl. Cryst. 48, 3-10.
doi:10.1107/S1600576714022985
;
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1472
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: pentane, fluorobenzene'
_exptl_crystal_size_max          0.162
_exptl_crystal_size_mid          0.101
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.700
_refine_diff_density_min         -0.519
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     564
_refine_ls_number_reflns         7374
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0720
_refine_ls_R_factor_gt           0.0432
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0080P)^2^+4.3781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0961
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5363
_reflns_number_total             7374
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5cc02433a2.cif
_cod_data_source_block           mm139a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7134648--7134649.cif.
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_cod_original_cell_volume        3349.0(8)
_cod_database_code               7134649
_shelx_res_checksum              89142
_shelx_hkl_checksum              43342