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_1574958
_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            'C75 H130 Al2 N6 P2 Si2'
_chemical_formula_weight         1287.92
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
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_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/2
_audit_update_record
;
2025-04-04 deposited with the CCDC.	2025-06-30 downloaded from the CCDC.
;
_cell_angle_alpha                91.039(2)
_cell_angle_beta                 104.121(2)
_cell_angle_gamma                105.729(2)
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_cell_length_b                   10.7334(7)
_cell_length_c                   19.3518(13)
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.14
_cell_measurement_theta_min      2.60
_cell_volume                     2021.7(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
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_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT (Sheldrick 2015)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker D8-Venture Photon III-C14 detector'
_diffrn_measurement_method       'Phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0415
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
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_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            73223
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.415
_diffrn_reflns_theta_min         2.597
_diffrn_source                   'Fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6995
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.058
_exptl_crystal_description       plate
_exptl_crystal_F_000             706
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_exptl_crystal_size_mid          0.120
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_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10097
_refine_ls_number_restraints     347
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0572
_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^)+(0.0951P)^2^+0.7759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1758
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7110
_reflns_number_total             10097
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5sc03846d2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 1574958--1574964.cif.'
_cod_database_code               1574958
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_min   0.944
_shelx_estimated_absorpt_t_max   0.994
_shelx_res_checksum              16407