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_1576641
_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         'C26 H53 Al N2 O2 Si2'
_chemical_formula_sum            'C26 H53 Al N2 O2 Si2'
_chemical_formula_weight         508.86
_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
_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                90
_cell_angle_beta                 101.267(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.5390(6)
_cell_length_b                   10.1981(3)
_cell_length_c                   39.1578(16)
_cell_measurement_reflns_used    17696
_cell_measurement_temperature    100
_cell_measurement_theta_max      71.07
_cell_measurement_theta_min      2.30
_cell_volume                     6085.7(4)
_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)'
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_details
;
 4625 frames, detector distance = 80 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  0.0597
_diffrn_reflns_av_unetI/netI     0.0684
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26715
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        66.495
_diffrn_reflns_theta_max         66.495
_diffrn_reflns_theta_min         2.301
_diffrn_source                   Cu-Genix
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_source_voltage           50
_exptl_absorpt_coefficient_mu    1.510
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.8343
_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    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2240
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.077
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.373
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     627
_refine_ls_number_reflns         10567
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.986
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0643
_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^)+(0.1025P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1560
_refine_ls_wR_factor_ref         0.1824
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6488
_reflns_number_total             10567
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6sc00437g2.cif
_cod_data_source_block           sv1824
_cod_depositor_comments
'Adding full bibliography for 1576637--1576642.cif.'
_cod_database_code               1576641
_shelx_shelxl_version_number     2019/3
_olex2_refinement_description
;
1.a Ternary CH refined with riding coordinates:
 C15(H15), C41(H41)
1.b Secondary CH2 refined with riding coordinates:
 C17(H17A,H17B), C43(H43A,H43B), C40(H40A,H40B), C14(H14A,H14B)
1.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C30(H30A,H30B,H30C), C34(H34A,H34B,H34C), C28(H28A,H28B,
 H28C), C47(H47A,H47B,H47C), C32(H32A,H32B,H32C), C52(H52A,H52B,H52C), C26(H26A,
 H26B,H26C), C13(H13A,H13B,H13C), C8(H8A,H8B,H8C), C36(H36A,H36B,H36C), C4(H4A,
 H4B,H4C), C21(H21A,H21B,H21C), C23(H23A,H23B,H23C), C2(H2A,H2B,H2C), C24(H24A,
 H24B,H24C), C25(H25A,H25B,H25C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C),
 C46(H46A,H46B,H46C), C44(H44A,H44B,H44C), C22(H22A,H22B,H22C), C39(H39A,H39B,
 H39C), C18(H18A,H18B,H18C), C51(H51A,H51B,H51C), C20(H20A,H20B,H20C), C50(H50A,
 H50B,H50C), C16(H16A,H16B,H16C), C48(H48A,H48B,H48C), C37(H37A,H37B,H37C),
 C49(H49A,H49B,H49C), C42(H42A,H42B,H42C)
;
_shelx_res_checksum              44915
_olex2_submission_special_instructions 'No special instructions were received'
_stoe_detector_distance          '80.0 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   6.0
_stoe_evaluation_integration_b   0.0
_stoe_evaluation_integration_ems 0.025
_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 96.5
_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 141.1
_stoe_evaluation_lana_max_2theta_desired 141.1
_stoe_evaluation_lana_mean_redundancy 2.5
_stoe_evaluation_lana_number_refls_after_or 27819
_stoe_evaluation_lana_number_refls_outliers 4932
_stoe_evaluation_lana_number_refls_total 32751
_stoe_evaluation_lana_number_refls_unique 11253
_stoe_evaluation_lana_number_refls_written 27819
_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 2/m
_stoe_evaluation_lana_table
;
2Theta          11.3   26.7   42.1   57.5   72.9   88.3  103.7  119.1  134.5
<Resolution>    5.92   3.20   2.08   1.61   1.29   1.11   0.98   0.90   0.84
N(total)          75    569   2060   3703   4677   5276   7932   5620   2839
<Redundancy>     1.6    1.8    2.5    2.7    2.4    2.4    3.1    2.4    1.8
Complet. [%%]    74.2   98.6   97.9   97.6   99.4   99.5  100.0   97.2   84.5
<I/sigma>      130.7   46.9   19.6   12.9    6.9    4.1    3.0    2.4    2.2
R(int)         0.024  0.021  0.031  0.043  0.063  0.097  0.125  0.154  0.190
;
_stoe_measurement_identifier     sv1824
_stoe_measurement_max_exposure_per_frame '20.0 s'
_stoe_measurement_mean_exposure_per_frame '20.0 s'
_stoe_measurement_min_exposure_per_frame '20.0 s'
_stoe_measurement_total_exposure_time '25.7 h'
_stoe_measurement_total_frame_number 4625
_stoe_measurement_total_run_number 21
_stoe_measurement_tube_power     '30.0 W'