Reactivity of metal hydrides with CO<sub>2</sub>: going beyond formate with a high-valent cationic pentahydride Mo(vi) complex.
Queyriaux, Nicolas; Cabrera-Trujillo, Jorge J; Durvin, Nina; Vendier, Laure; Miqueu, Karinne; Simonneau, Antoine; Chemical science 15 (2024) 20582–20589; doi:10.1039/d4sc04345f

data_1573265
_publ_section_title
;
 Reactivity of metal hydrides with CO<sub>2</sub>: going beyond formate
 with a high-valent cationic pentahydride Mo(vi) complex.
;
_journal_issue                   48
_journal_name_full               'Chemical science'
_journal_page_first              20582
_journal_page_last               20589
_journal_paper_doi               10.1039/d4sc04345f
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C20 H53 Mo P4, C24 H20 B'
_chemical_formula_sum            'C44 H66 B0 Mo N P4'
_chemical_formula_weight         828.79
_space_group_crystal_system      monoclinic
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_space_group_name_Hall           '-P 2ybc'
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_atom_sites_solution_hydrogens   mixed
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_audit_update_record
;
2024-06-25 deposited with the CCDC.	2024-11-25 downloaded from the CCDC.
;
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_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
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_diffrn_reflns_point_group_measured_fraction_full 0.996
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.120a (Rigaku Oxford Diffraction, 2021)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.229
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1756
_exptl_crystal_size_max          0.100
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_exptl_crystal_size_min          0.02
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_refine_diff_density_min         -1.941
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_refine_ls_extinction_coef       0.0010(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.159
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     479
_refine_ls_number_reflns         7622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.159
_refine_ls_R_factor_all          0.1170
_refine_ls_R_factor_gt           0.0781
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1736P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2800
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5143
_reflns_number_total             7622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4sc04345f3.cif
_cod_data_source_block           NDN220622
_cod_depositor_comments
'Adding full bibliography for 1573265--1573268.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1573265
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              46057
_publcif_funding_html
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;