Al(II) Transfer Harnessing a Well-Defined Cadmium Precursor
Herle, Dominic; Wurm, Frerik; Lichtenberg, Crispin; Dankert, Fabian Maurice; Chemical Science  (2026) –; doi:10.1039/D6SC00437G

data_1576637
_publ_section_title
;
 Al(ii) transfer harnessing a well-defined cadmium precursor.
;
_journal_issue                   16
_journal_name_full               'Chemical science'
_journal_page_first              7997
_journal_page_last               8006
_journal_paper_doi               10.1039/d6sc00437g
_journal_volume                  17
_journal_year                    2026
_chemical_formula_moiety         'C25 H51 Al N2 O Si2'
_chemical_formula_sum            'C25 H51 Al N2 O Si2'
_chemical_formula_weight         478.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2025-12-10
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2025-12-16 deposited with the CCDC.	2026-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                77.047(6)
_cell_angle_beta                 89.104(6)
_cell_angle_gamma                70.336(6)
_cell_formula_units_Z            2
_cell_length_a                   8.7124(6)
_cell_length_b                   9.3436(7)
_cell_length_c                   19.0266(15)
_cell_measurement_reflns_used    7591
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.70
_cell_measurement_theta_min      4.78
_cell_volume                     1418.40(19)
_computing_cell_refinement
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_data_reduction
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100
_diffrn_detector                 Pilatus200K
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.955
_diffrn_measurement_details
;
 3203 frames, detector distance = 60 mm
;
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'rotation method, \w scans'
_diffrn_radiation_collimation    '1.2 mm, 0.6 diameter'
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54186
_diffrn_reflns_av_R_equivalents  0.0750
_diffrn_reflns_av_unetI/netI     0.0752
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.955
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13741
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.955
_diffrn_reflns_theta_full        67.686
_diffrn_reflns_theta_max         71.965
_diffrn_reflns_theta_min         4.780
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_target            Cu
_diffrn_source_type              'Genix Cu 3D HF'
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.564
_exptl_absorpt_correction_T_max  0.9603
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE X-Red32, absorption correction by Gaussian integration, analogous to
P. Coppens, "The Evaluation of Absorption and Extinction in Single-Crystal
Structure Analysis", published in: F. R. Ahmed (Editor), "Crystallographic
Computing", Munksgaard, Copenhagen (1970), 255 - 270. Afterwards scaling of
reflection intensities was performed within STOE LANA. J. Koziskova, F. Hahn,
J. Richter, J. Kozisek, Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136-140.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             528
_exptl_crystal_size_max          0.084
_exptl_crystal_size_mid          0.055
_exptl_crystal_size_min          0.026
_refine_diff_density_max         0.512
_refine_diff_density_min         -0.291
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         5331
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.1358
_refine_ls_R_factor_gt           0.0797
_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^)+(0.1276P)^2^+0.6685P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1974
_refine_ls_wR_factor_ref         0.2393
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3209
_reflns_number_total             5331
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00437g2.cif
_cod_data_source_block           sv1803
_cod_depositor_comments
'Adding full bibliography for 1576637--1576642.cif.'
_cod_database_code               1576637
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C13(H13A,H13B), C14(H14A,H14B)
1.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,
 H10B,H10C), C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C)
;
_shelx_res_checksum              73590
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '60.0 mm'
_stoe_detector_pixelsize_x       '0.172 mm'
_stoe_detector_pixelsize_y       '0.172 mm'
_stoe_detector_size_x            '7.0 cm'
_stoe_detector_size_y            '8.4 cm'
_stoe_evaluation_integration_a   8.0
_stoe_evaluation_integration_b   0.0
_stoe_evaluation_integration_ems 0.030
_stoe_evaluation_lana_bis_l_even_max -
_stoe_evaluation_lana_bis_l_odd_max -
_stoe_evaluation_lana_bos_l_even_max -
_stoe_evaluation_lana_bos_l_odd_max -
_stoe_evaluation_lana_completeness 95.5
_stoe_evaluation_lana_dxs_max_order 1
_stoe_evaluation_lana_dys_max_order 1
_stoe_evaluation_lana_fs_max_order 3
_stoe_evaluation_lana_max_2theta_available 144.0
_stoe_evaluation_lana_max_2theta_desired 144.0
_stoe_evaluation_lana_mean_redundancy 2.6
_stoe_evaluation_lana_number_refls_after_or 13748
_stoe_evaluation_lana_number_refls_outliers 2753
_stoe_evaluation_lana_number_refls_total 16501
_stoe_evaluation_lana_number_refls_unique 5336
_stoe_evaluation_lana_number_refls_written 13748
_stoe_evaluation_lana_or_c1      0.035
_stoe_evaluation_lana_or_c2      0
_stoe_evaluation_lana_or_c3      0
_stoe_evaluation_lana_or_c4      0.7
_stoe_evaluation_lana_point_group -1
_stoe_evaluation_lana_table
;
2Theta          16.7   31.7   46.7   61.7   76.7   91.7  106.7  121.7  136.7
<Resolution>    4.58   2.71   1.94   1.49   1.24   1.07   0.96   0.88   0.83
N(total)         103    459    719   1116   1934   4226   3484   3021   1439
<Redundancy>     1.6    2.1    1.8    1.8    2.2    3.7    3.1    2.7    1.9
Complet. [%%]    96.6   99.5   98.4   98.3   99.3   98.9   96.3   97.0   81.2
<I/sigma>      132.5   52.5   21.0   13.4    6.4    3.5    2.6    2.1    1.8
R(int)         0.013  0.022  0.042  0.066  0.078  0.128  0.162  0.195  0.248
;
_stoe_measurement_identifier     sv1803
_stoe_measurement_max_exposure_per_frame '50.0 s'
_stoe_measurement_mean_exposure_per_frame '50.0 s'
_stoe_measurement_min_exposure_per_frame '50.0 s'
_stoe_measurement_total_exposure_time '44.5 h'
_stoe_measurement_total_frame_number 3203
_stoe_measurement_total_run_number 29
_stoe_measurement_tube_power     '30.0 W'