Ruthenium(II) carbonyl amidates - a new class of precursors for atomic layer deposition.
Obenlüneschloß, Jorit; Nies, Cara-Lena; Gock, Michael; Unkrig-Bau, Michael; Huster, Jan-Niklas; Nolan, Michael; Devi, Anjana; Dalton transactions (Cambridge, England : 2003) 55 (2026) 4046–4050; doi:10.1039/d5dt02610e

data_7720639
_publ_section_title
;
 Ruthenium(II) carbonyl amidates - a new class of precursors for atomic
 layer deposition.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4046
_journal_page_last               4050
_journal_paper_doi               10.1039/d5dt02610e
_journal_volume                  55
_journal_year                    2026
_chemical_formula_moiety         'C18 H32 N2 O4 Ru'
_chemical_formula_sum            'C18 H32 N2 O4 Ru'
_chemical_formula_weight         441.52
_chemical_melting_point          377
_chemical_name_common            'Ruthenium dicarbonyl bisamidate'
_chemical_name_systematic        Ru(tBuiPrAD)2(CO)2
_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_date             2025-09-13
_audit_creation_method
;
Olex2 1.5
(compiled 2025.05.31 svn.r86d253d1 for OlexSys, GUI svn.r7254)
;
_audit_update_record
;
2025-09-13 deposited with the CCDC.	2026-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.662(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9411(2)
_cell_length_b                   7.74730(10)
_cell_length_c                   19.6643(3)
_cell_measurement_reflns_used    23176
_cell_measurement_temperature    100
_cell_measurement_theta_max      75.8380
_cell_measurement_theta_min      3.0940
_cell_volume                     2156.53(6)
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_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_environment      N~2~
_diffrn_ambient_temperature      100
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.972
_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     83.00 178.00   0.50    0.16    --  105.91  77.00  30.00  190
  2  \w     93.00 178.00   0.50    0.16    --  105.91  30.00  30.00  170
  3  \w    101.00 178.00   0.50    0.16    --  105.91  78.00 -43.00  154
  4  \w     93.00 178.00   0.50    0.16    --  105.91  30.00 -60.00  170
  5  \w     92.00 178.00   0.50    0.16    --  105.91  15.00 -90.00  172
  6  \w     93.00 178.00   0.50    0.16    --  105.91  45.00-150.00  170
  7  \w   -108.00 -19.00   0.50    0.16    --  -91.75  78.00 -43.00  178
  8  \w    -68.00 -19.00   0.50    0.16    --  -91.75  61.00-150.00   98
  9  \w    -48.00 -20.00   0.50    0.16    --  -91.75  45.00 -90.00   56
 10  \w    -48.00 -20.00   0.50    0.16    --  -91.75  45.00 -60.00   56
 11  \w    -48.00 -20.00   0.50    0.16    --  -91.75  45.00 -30.00   56
 12  \w    -48.00 -20.00   0.50    0.16    --  -91.75  45.00-120.00   56
 13  \w    -48.00 -20.00   0.50    0.16    --  -91.75  45.00  30.00   56
 14  \w    -48.00 -20.00   0.50    0.16    --  -91.75  45.00  60.00   56
 15  \w    -48.00 -20.00   0.50    0.16    --  -91.75  45.00  90.00   56
 16  \w    -68.00 -19.00   0.50    0.16    --  -91.75  61.00 150.00   98
 17  \w   -119.00 -24.00   0.50    0.05    --  -47.03 -77.00 150.00  190
 18  \w   -119.00 -24.00   0.50    0.05    --  -47.03 -77.00  90.00  190
 19  \w   -119.00 -24.00   0.50    0.05    --  -47.03 -77.00  30.00  190
 20  \w   -119.00 -24.00   0.50    0.05    --  -47.03 -77.00 -60.00  190
 21  \w   -118.00 -32.00   0.50    0.05    --  -47.03 -57.00 -60.00  172
 22  \w   -118.00 -32.00   0.50    0.05    --  -47.03 -57.00-150.00  172
 23  \w   -163.00 -79.00   0.50    0.16    --  -91.75 -78.00-169.00  168
 24  \w   -163.00 -69.00   0.50    0.16    --  -91.75 -77.00-120.00  188
 25  \w   -163.00 -79.00   0.50    0.16    --  -91.75 -45.00-120.00  168
 26  \w   -163.00 -79.00   0.50    0.16    --  -91.75 -45.00  60.00  168
 27  \w   -166.00 -79.00   0.50    0.16    --  -91.75 -30.00  90.00  174
 28  \w   -166.00 -79.00   0.50    0.16    --  -91.75 -30.00 120.00  174
 29  \w   -119.00 -73.00   0.50    0.05    --  -47.03-125.00   0.00   92
 30  \w    -70.00  26.00   0.50    0.05    --  -47.03  78.00 -43.00  192
 31  \w    -23.00  28.00   0.50    0.05    --  -47.03  19.00-120.00  102
 32  \w   -119.00 -73.00   0.50    0.05    --  -47.03-125.00  30.00   92
 33  \w     34.00 112.00   0.50    0.16    --  105.91-125.00 -30.00  156
 34  \w     33.00 102.00   0.50    0.16    --  105.91 -94.00  30.00  138
 35  \w     33.00  74.00   0.50    0.16    --  105.91 -61.00  60.00   82
 36  \w    -21.00  70.00   0.50    0.05    --   47.03 -78.00-169.00  182
 37  \w     33.00 114.00   0.50    0.16    --  105.91 -78.00-169.00  162
 38  \w     33.00  74.00   0.50    0.16    --  105.91 -61.00-150.00   82
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0472875000
_diffrn_orient_matrix_UB_12      -0.0481686000
_diffrn_orient_matrix_UB_13      -0.0564919000
_diffrn_orient_matrix_UB_21      0.0437191000
_diffrn_orient_matrix_UB_22      -0.1610977000
_diffrn_orient_matrix_UB_23      0.0440135000
_diffrn_orient_matrix_UB_31      -0.0877063000
_diffrn_orient_matrix_UB_32      -0.1061499000
_diffrn_orient_matrix_UB_33      -0.0414027000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0840
_diffrn_reflns_av_unetI/netI     0.0334
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37559
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.649
_diffrn_reflns_theta_min         3.122
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    6.066
_exptl_absorpt_correction_T_max  0.890
_exptl_absorpt_correction_T_min  0.165
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: hexane'
_exptl_crystal_size_max          0.342
_exptl_crystal_size_mid          0.274
_exptl_crystal_size_min          0.168
_refine_diff_density_max         1.312
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0339
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0526P)^2^+1.4808P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0897
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4029
_reflns_number_total             4413
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt02610e2.cif
_cod_data_source_block           jo-hp-051-2maybe_auto
_cod_database_code               7720639
_shelx_shelxl_version_number     2019/3
_chemical_oxdiff_formula         RuN2O4C18H32
_diffrn_oxdiff_ac3_digest_hkl    416cac3cabf77accf9372a7673c66a2f983a26
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C10(H10), C2(H2)
2.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C12(H12A,H12B,H12C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C),
 C15(H15A,H15B,H15C), C11(H11A,H11B,H11C), C16(H16A,H16B,H16C), C6(H6A,H6B,H6C),
  C3(H3A,H3B,H3C), C4(H4A,H4B,H4C)
;
_shelx_res_checksum              46939
_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
;
_oxdiff_exptl_absorpt_empirical_full_max 2.236
_oxdiff_exptl_absorpt_empirical_full_min 0.542