Dinitrogen reduction to ammonia with a pincer-Mo complex: new insights into the mechanism of nitride-to-ammonia conversion
Mandal, Souvik; Zhou, Xiaoguang; Bruch, Quinton J.; Allen, Rachel N.; Giordano, Laurence W.; Walker, Nicholas J. I.; Emge, Thomas J.; Hasanayn, Faraj; Miller, Alexander J. M.; Malakar, Santanu; Goldman, Alan S.; Chemical Science 16 (2025) 7347–7365; doi:10.1039/D5SC00454C

data_1574200
_publ_section_title
;
 Dinitrogen reduction to ammonia with a pincer-Mo complex: new insights
 into the mechanism of nitride-to-ammonia conversion
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              7347
_journal_page_last               7365
_journal_paper_doi               10.1039/D5SC00454C
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C37 H60 Cl3 Mo O0.5 P2 S'
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_audit_update_record
;
2024-03-14 deposited with the CCDC.	2025-03-20 downloaded from the CCDC.
;
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_diffrn_measurement_device_type  'Bruker APEX'
_diffrn_measurement_method       '\w scans'
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_exptl_crystal_colour            orange
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^+117.5784P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             15917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc00454c3.cif
_cod_data_source_block           mopspcl3_C2c
_cod_depositor_comments
'Adding full bibliography for 1574195--1574200.cif.'
_cod_original_cell_volume        16149(3)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C37 H60 Cl3 Mo O0.50 P2 S'
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_shelx_res_checksum              19284