Reactivity of an arsanyl-phosphagallene: decarbonylation of CO2 and COS to form phosphaketenes
Szych, Lilian S.; Bresien, Jonas; Fischer, Lukas; Ernst, Moritz J.; Goicoechea, Jose M.; Chemical Science 16 (2025) 7397–7410; doi:10.1039/D5SC00295H

data_1574166
_publ_section_title
;
 Reactivity of an arsanyl-phosphagallene: decarbonylation of CO2 and COS
 to form phosphaketenes
;
_journal_issue                   17
_journal_name_full               'Chemical Science'
_journal_page_first              7397
_journal_page_last               7410
_journal_paper_doi               10.1039/D5SC00295H
_journal_volume                  16
_journal_year                    2025
_chemical_formula_moiety         'C59 H88 As Ga N7 P, 0.5(C6 H6)'
_chemical_formula_sum            'C62 H91 As Ga N7 P'
_chemical_formula_weight         1110.02
_chemical_name_systematic
;
 [{N(2,6-iPr-C6H3)}2(CMe)2CH]Ga(tBuN3)PAs[{N(2,6-iPr-C6H3)}2(CH2)2]*0.5C6H6
;
_space_group_crystal_system      triclinic
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;
2024-12-12 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
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_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_source                   'micro-focus sealed X-ray tube'
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_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.72a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.209
_exptl_crystal_description       block
_exptl_crystal_F_000             2364
_exptl_crystal_size_max          0.220
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_refine_diff_density_max         0.595
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_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0258
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+2.1368P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0660
_refine_ls_wR_factor_ref         0.0690
_reflns_Friedel_coverage         0.000
_reflns_number_gt                22600
_reflns_number_total             25265
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_depositor_comments
'Adding full bibliography for 1574160--1574169.cif.'
_cod_original_cell_volume        6097.58(15)
_cod_database_code               1574166
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.695
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_shelx_res_checksum              23174