The behavior of potassium follows that of calcium in heterobimetallic 'K-H-Al' hydrides on a picolyl-derived chemically non-innocent triaza ligand.
Mandal, Chhotan; Kundu, Abhishek; Panda, Sourav; Mukherjee, Debabrata; Dalton transactions (Cambridge, England : 2003) 55 (2026) 3934–3942; doi:10.1039/d6dt00079g

data_7720150
_publ_section_title
;
 The behavior of potassium follows that of calcium in heterobimetallic
 'K-H-Al' hydrides on a picolyl-derived chemically non-innocent triaza
 ligand.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3934
_journal_page_last               3942
_journal_paper_doi               10.1039/d6dt00079g
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C34 H56.002 Al K N4 Si2'
_chemical_formula_sum            'C34 H56 Al K N4 Si2'
_chemical_formula_weight         643.08
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2025-08-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2025-08-21 deposited with the CCDC.	2026-02-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.6610(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.84850(10)
_cell_length_b                   13.62320(10)
_cell_length_c                   14.21600(10)
_cell_measurement_reflns_used    45277
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      68.1790
_cell_measurement_theta_min      2.2980
_cell_volume                     3718.85(5)
_computing_cell_refinement       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_collection       'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_computing_data_reduction        'CrysAlisPro 1.171.43.119a (Rigaku OD, 2024)'
_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    'olex2.solve 1.5 (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w     14.00 109.00   0.50    0.30    --   40.58  77.00 120.00  190
  2  \w     14.00 109.00   0.50    0.30    --   40.58  77.00   0.00  190
  3  \w     14.00 109.00   0.50    0.30    --   40.58  77.00 -60.00  190
  4  \w     17.00 109.00   0.50    0.30    --   40.58  66.00-180.00  184
  5  \w     14.00 109.00   0.50    0.30    --   40.58  77.00-150.00  190
  6  \w     17.00 109.00   0.50    0.30    --   40.58  66.00  60.00  184
  7  \w     17.00 109.00   0.50    0.30    --   40.58  66.00  90.00  184
  8  \w     17.00 109.00   0.50    0.30    --   40.58  66.00 -30.00  184
  9  \w     17.00 109.00   0.50    0.30    --   40.58  66.00 -90.00  184
 10  \w    102.00 162.00   0.50    0.50    --   96.67 111.00-119.00  120
 11  \w     81.00 164.00   0.50    0.50    --   96.67 145.00-150.00  166
 12  \w     99.00 161.00   0.50    0.50    --   96.67 117.00 -30.00  124
 13  \w     81.00 164.00   0.50    0.50    --   96.67 145.00  90.00  166
 14  \w     99.00 161.00   0.50    0.50    --   96.67 117.00 150.00  124
 15  \w     70.00 165.00   0.50    0.50    --   96.67  77.00  90.00  190
 16  \w     78.00 163.00   0.50    0.50    --   96.67  50.00  60.00  170
 17  \w     78.00 163.00   0.50    0.50    --   96.67  50.00  30.00  170
 18  \w     80.00 163.00   0.50    0.50    --   96.67  42.00  90.00  166
 19  \w     83.00 164.00   0.50    0.50    --   96.67  33.00 150.00  162
 20  \w     75.00 164.00   0.50    0.50    --   96.67  59.00   0.00  178
 21  \w     78.00 163.00   0.50    0.50    --   96.67  50.00 -30.00  170
 22  \w     75.00 164.00   0.50    0.50    --   96.67  59.00-180.00  178
 23  \w     83.00 164.00   0.50    0.50    --   96.67  33.00-120.00  162
 24  \w     83.00 164.00   0.50    0.50    --   96.67  33.00-120.00  162
 25  \w     82.00 167.00   0.50    0.50    --   96.67  25.00 -60.00  170
 26  \w    -35.00  24.00   0.50    0.30    --   40.58 -11.00  30.00  118
 27  \w     30.00  57.00   0.50    0.50    --   96.67 -50.00  60.00   54
 28  \w     29.00  68.00   0.50    0.50    --   96.67 -59.00 120.00   78
 29  \w     29.00  68.00   0.50    0.50    --   96.67 -59.00  30.00   78
 30  \w     30.00  57.00   0.50    0.50    --   96.67 -50.00   0.00   54
 31  \w    -31.00  28.00   0.50    0.30    --   40.58 -21.00  60.00  118
 32  \w     30.00  57.00   0.50    0.50    --   96.67 -50.00-150.00   54
 33  \w     41.00 100.00   0.50    0.30    --   40.58-139.00 -30.00  118
 34  \w     33.00 109.00   0.50    0.50    --   96.67-117.00-150.00  152
 35  \w     33.00 109.00   0.50    0.50    --   96.67-117.00 -60.00  152
 36  \w     33.00 109.00   0.50    0.50    --   96.67-117.00 -30.00  152
 37  \w     23.00 106.00   0.50    0.50    --   96.67 -96.00-150.00  166
 38  \w     33.00 109.00   0.50    0.50    --   96.67-117.00  30.00  152
 39  \w     27.00 127.00   0.50    0.50    --   96.67 -87.00 150.00  200
 40  \w     31.00 109.00   0.50    0.50    --   96.67-111.00 146.00  156
 41  \w     23.00  80.00   0.50    0.30    --   40.58-111.00 146.00  114
 42  \w   -151.00 -55.00   0.50    0.50    --  -82.50 -77.00 -90.00  192
 43  \w   -151.00 -72.00   0.50    0.50    --  -82.50 -77.00 -60.00  158
 44  \w   -109.00 -14.00   0.50    0.30    --  -40.58 -77.00-180.00  190
 45  \w   -151.00 -55.00   0.50    0.50    --  -82.50 -77.00-150.00  192
 46  \w    -83.00 -17.00   0.50    0.50    --  -82.50 111.00-119.00  132
 47  \w    -80.00  -2.00   0.50    0.30    --  -40.58 111.00-119.00  156
 48  \w    -47.00 -15.00   0.50    0.50    --  -82.50  42.00-180.00   64
 49  \w    -37.00  27.00   0.50    0.30    --  -40.58  32.00-180.00  128
 50  \w    -28.00  31.00   0.50    0.30    --  -40.58  21.00-180.00  118
 51  \w    -37.00  27.00   0.50    0.30    --  -40.58  32.00-180.00  128
 52  \w    -24.00  35.00   0.50    0.30    --  -40.58  11.00-120.00  118
 53  \w    -24.00  35.00   0.50    0.30    --  -40.58  11.00   0.00  118
 54  \w    -47.00 -15.00   0.50    0.50    --  -82.50  42.00  30.00   64
 55  \w    -47.00 -15.00   0.50    0.50    --  -82.50  42.00  60.00   64
 56  \w   -156.00 -83.00   0.50    0.50    --  -82.50 -96.00 -90.00  146
 57  \w   -148.00 -81.00   0.50    0.50    --  -82.50-111.00 146.00  134
 58  \w   -109.00 -63.00   0.50    0.30    --  -40.58-139.00 120.00   92
 59  \w   -109.00 -63.00   0.50    0.30    --  -40.58-139.00  60.00   92
 60  \w   -109.00 -63.00   0.50    0.30    --  -40.58-139.00-120.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_unetI/netI     0.0134
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            57360
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         68.174
_diffrn_reflns_theta_min         2.301
_exptl_absorpt_coefficient_mu    2.296
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.43.119a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear greenish blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   greenish
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_preparation       'solvent diffusion'
_exptl_crystal_size_max          0.0134
_exptl_crystal_size_mid          0.0125
_exptl_crystal_size_min          0.0122
_refine_diff_density_max         0.497
_refine_diff_density_min         -0.399
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         6781
_refine_ls_number_restraints     45
_refine_ls_restrained_S_all      1.081
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0556P)^2^+2.4284P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1116
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6568
_reflns_number_total             6781
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00079g2.cif
_cod_data_source_block           dm_cm_alkmes_auto
_cod_depositor_comments
'Adding full bibliography for 7720145--7720151.cif.'
_cod_database_code               7720150
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_max   0.973
_shelx_estimated_absorpt_t_min   0.970
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid body (RIGU) restrains
 C38, C39, C41, C37, C40, C35, C36
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(K0)=Sof(H35)=1-FVAR(1)
 Sof(K1)=FVAR(1)
 Fixed Sof: C30(0.5) H30(0.5) C29(0.5) C34(0.6) H34(0.6) C33(0.5) H33(0.5)
 C32(0.5) H32(0.5) C31(0.6) H31(0.6) C28(0.5) H28A(0.5) H28B(0.5) H28C(0.5)
 C36(0.5) H36(0.5) C35(0.5) C40(0.4) H40(0.4) C39(0.5) C37(0.5) H37(0.5)
 C38(0.4) H38(0.4) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5)
4.a Ternary CH refined with riding coordinates:
 C35(H35), C40(H40)
4.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B), C17(H17A,H17B), C20(H20A,H20B)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C8(H8), C2(H2), C10(H10), C3(H3), C30(H30), C34(H34), C33(H33),
 C32(H32), C31(H31), C36(H36), C37(H37), C38(H38)
4.d Fitted hexagon refined as free rotating group:
 C30(C29,C34,C33,C32,C31)
4.e Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C12(H12A,H12B,H12C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C22(H22A,H22B,H22C), C26(H26A,H26B,H26C), C19(H19A,H19B,H19C), C25(H25A,
 H25B,H25C), C21(H21A,H21B,H21C), C14(H14A,H14B,H14C), C27(H27A,H27B,H27C),
 C28(H28A,H28B,H28C), C41(H41A,H41B,H41C)
;
_shelx_res_checksum              83573
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;