Aluminacyclopropene-phosphine complex: a carbene-exchange reagent.
Xu, Huihui; León Baeza, José Miguel; Baceiredo, Antoine; Rojas Guerrero, René Segundo; Saffon-Merceron, Nathalie; Branchadell, Vicenç; Kato, Tsuyoshi; Chemical science 16 (2025) 14225–14230; doi:10.1039/d5sc03846d

data_1574963
_publ_section_title
;
 Aluminacyclopropene-phosphine complex: a carbene-exchange reagent.
;
_journal_issue                   31
_journal_name_full               'Chemical science'
_journal_page_first              14225
_journal_page_last               14230
_journal_paper_doi               10.1039/d5sc03846d
_journal_volume                  16
_journal_year                    2025
_chemical_formula_sum            'C50 H87 Al N5 P Si'
_chemical_formula_weight         844.28
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2019/1
_audit_update_record
;
2025-04-04 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
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_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      22.78
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_cell_volume                     5229.7(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
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_computing_molecular_graphics    'Bruker SHELXTL'
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_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker kappa APEX-II CCD Quazar'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0909
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_max       21
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_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            165290
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_diffrn_reflns_theta_full        25.242
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_diffrn_reflns_theta_min         2.424
_diffrn_source                   'Incoatec microfocus sealed tube'
_exptl_absorpt_coefficient_mu    0.128
_exptl_absorpt_correction_T_max  0.7432
_exptl_absorpt_correction_T_min  0.7100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.072
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_refine_diff_density_max         0.848
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     545
_refine_ls_number_reflns         12500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.0922
_refine_ls_R_factor_gt           0.0533
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0549P)^2^+5.1126P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1247
_refine_ls_wR_factor_ref         0.1462
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8560
_reflns_number_total             12500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03846d2.cif
_cod_data_source_block           8
_cod_depositor_comments
'Adding full bibliography for 1574958--1574964.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1574963
_shelx_shelxl_version_number     2019/1
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_shelx_estimated_absorpt_t_max   0.980
_shelx_res_checksum              69326
_shelx_fab_checksum              56772