A carbene stabilized precursor for the spatial atomic layer deposition of copper thin films.
Boysen, Nils; Misimi, Bujamin; Muriqi, Arbresha; Wree, Jan-Lucas; Hasselmann, Tim; Rogalla, Detlef; Haeger, Tobias; Theirich, Detlef; Nolan, Michael; Riedl, Thomas; Devi, Anjana; Chemical communications (Cambridge, England) 56 (2020) 13752–13755; doi:10.1039/d0cc05781a

data_7127391
_publ_section_title
;
 A carbene stabilized precursor for the spatial atomic layer deposition of
 copper thin films.
;
_journal_issue                   89
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              13752
_journal_page_last               13755
_journal_paper_doi               10.1039/d0cc05781a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety         'C17 H40 Cu N3 Si2'
_chemical_formula_sum            'C17 H40 Cu N3 Si2'
_chemical_formula_weight         406.24
_chemical_melting_point          366
_chemical_name_common            Cu(NHC)(hmds)
_chemical_name_systematic
'(1,3-di-tert-butyl-imidazolin-2-ylidene) copper(I) bis(trimethylsilyl)amide'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_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             2020-05-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.02.04 svn.rd84adfe8 for OlexSys, GUI svn.r6032)
;
_audit_update_record
;
2020-05-29 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                104.257(5)
_cell_angle_beta                 103.276(5)
_cell_angle_gamma                101.697(5)
_cell_formula_units_Z            2
_cell_length_a                   8.8580(5)
_cell_length_b                   9.6854(6)
_cell_length_c                   14.7645(9)
_cell_measurement_reflns_used    3430
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      72.8630
_cell_measurement_theta_min      4.8950
_cell_volume                     1148.85(13)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4409
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.966
_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   -115.00 -16.00   1.00    1.00    --  -41.10 -37.00   0.00   99
  2  \w    -96.00  -2.00   1.00    1.00    --  -41.10 125.00-120.00   94
  3  \w    -40.00  -4.00   1.00    1.00    --  -41.10 125.00-180.00   36
  4  \w    -67.00  26.00   1.00    1.00    --  -41.10  37.00-180.00   93
  5  \w     53.00  82.00   1.00    1.00    --   41.10-125.00-180.00   29
  6  \w     93.00 154.00   1.00    4.00    --  106.28 111.00  30.00   61
  7  \w     93.00 138.00   1.00    4.00    --  106.28 178.00-150.00   45
  8  \w     35.00 110.00   1.00    4.00    --  106.28-111.00-180.00   75
  9  \w     26.00 104.00   1.00    4.00    --  106.28 -94.00-120.00   78
 10  \w    108.00 139.00   1.00    4.00    --  106.28 -77.00 -60.00   31
 11  \w    112.00 153.00   1.00    4.00    --  106.28 111.00 -60.00   41
 12  \w     79.00 148.00   1.00    4.00    --  106.28  30.00   0.00   69
 13  \w    133.00 158.00   1.00    4.00    --  106.28  77.00 -90.00   25
 14  \w     84.00 112.00   1.00    4.00    --  106.28-111.00  30.00   28
 15  \w     80.00 114.00   1.00    4.00    --  106.28  77.00 -90.00   34
 16  \w     31.00 107.00   1.00    4.00    --  106.28 -77.00 -60.00   76
 17  \w     94.00 150.00   1.00    4.00    --  106.28 111.00-180.00   56
 18  \w     54.00  87.00   1.00    4.00    --  106.28-111.00-150.00   33
 19  \w     73.00 147.00   1.00    4.00    --  106.28  77.00   0.00   74
 20  \w     77.00 157.00   1.00    4.00    --  106.28  61.00  90.00   80
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1518798000
_diffrn_orient_matrix_UB_12      0.1260104000
_diffrn_orient_matrix_UB_13      0.0638581000
_diffrn_orient_matrix_UB_21      -0.0277466000
_diffrn_orient_matrix_UB_22      0.0847020000
_diffrn_orient_matrix_UB_23      -0.0752575000
_diffrn_orient_matrix_UB_31      -0.1034589000
_diffrn_orient_matrix_UB_32      0.0779865000
_diffrn_orient_matrix_UB_33      0.0543140000
_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  0.0248
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7922
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.145
_diffrn_reflns_theta_min         4.900
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    2.347
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.702
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
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 whiteish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   whiteish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_description       needle
_exptl_crystal_F_000             440
_exptl_crystal_preparation       'Crystallization in Hexane.'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Hexane'
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.108
_refine_diff_density_max         0.381
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4445
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0327
_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^)+(0.0446P)^2^+0.1915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0856
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3838
_reflns_number_total             4445
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc05781a2.cif
_cod_data_source_block           nb-77
_cod_depositor_comments          'Adding full bibliography for 7127391.cif.'
_cod_original_cell_volume        1148.84(13)
_cod_database_code               7127391
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C17 H40 N3 Si2 Cu1'
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00A(H00C,H00D)
2.b Idealised Me refined as rotating group:
 C00C(H00E,H00F,H00G), C00D(H00H,H00I,H00J), C00E(H00K,H00L,H00M), C00F(H00N,
 H00O,H00P), C00G(H00Q,H00R,H00S), C00H(H00T,H00U,H00V), C00I(H00W,H00X,H00Y),
 C00J(H00Z,H,HA), C00K(H00,HB,HC), C00L(H1,HD,HE), C00M(H2,HF,HG), C00N(H3,HH,
 HI)
;
_shelx_res_checksum              21622
_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 1.194
_oxdiff_exptl_absorpt_empirical_full_min 0.873