Hydrogen production from formic acid catalyzed by a phosphine free manganese complex: investigation and mechanistic insights
Léval, Alexander; Agapova, Anastasiya; Steinlechner, Christoph; Alberico, Elisabetta; Junge, Henrik; Beller, Matthias; Green Chemistry 22 (2020) 913–920; doi:10.1039/C9GC02453K

data_7239785
_publ_section_title
;
 Hydrogen production from formic acid catalyzed by a phosphine free
 manganese complex: investigation and mechanistic insights
;
_journal_issue                   3
_journal_name_full               'Green Chemistry'
_journal_page_first              913
_journal_page_last               920
_journal_paper_doi               10.1039/C9GC02453K
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C11 H9 Br Mn N3 O3'
_chemical_formula_weight         366.06
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-06-11 deposited with the CCDC.	2019-10-09 downloaded from the CCDC.
;
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_diffrn_ambient_temperature      150(2)
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_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
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_diffrn_source                   'fine-focus sealed tube'
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_colour            orange-red
_exptl_crystal_density_diffrn    1.809
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_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^)+(0.0289P)^2^+0.5027P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0507
_refine_ls_wR_factor_ref         0.0525
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2922
_reflns_number_total             3248
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9gc02453k2.cif
_cod_data_source_block           AX1625
_cod_depositor_comments
;Adding full bibliography for 7239784--7239785.cif.

 Adding full bibliography for 7239784--7239785.cif.
;
_cod_original_cell_volume        1344.0(4)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7239785
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              83368