Unveiling surface reactivity: the crucial role of auxiliary ligands in gallium amidinate-based precursors for atomic layer deposition.
Pugliese, Eva; Coutancier, Damien; Pavard, Paul-Alexis; Hervochon, Julien; van der Linden, Bram; Casaretto, Nicolas; Bourcier, Sophie; Pourtois, Geoffrey; Bouttemy, Muriel; Auffrant, Audrey; Schneider, Nathanaelle; Dalton transactions (Cambridge, England : 2003) 54 (2025) 5182–5191; doi:10.1039/d4dt03498h

data_7718096
_publ_section_title
;
 Unveiling surface reactivity: the crucial role of auxiliary ligands in
 gallium amidinate-based precursors for atomic layer deposition.
;
_journal_issue                   12
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5182
_journal_page_last               5191
_journal_paper_doi               10.1039/d4dt03498h
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         '0.057(C30 H63 Li3 N6)'
_chemical_formula_sum            'C1.71 H3.6 Li0.17 N0.34'
_chemical_formula_weight         30.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-02-14
_audit_creation_method
;
Olex2 1.3
(compiled Nov 21 2019 18:26:39 for OlexSys, GUI svn.r6003)
;
_audit_update_record
;
2024-12-12 deposited with the CCDC.	2025-02-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.049(3)
_cell_angle_gamma                90
_cell_formula_units_Z            70
_cell_length_a                   16.5502(14)
_cell_length_b                   11.7796(10)
_cell_length_c                   19.403(2)
_cell_measurement_reflns_used    3672
_cell_measurement_temperature    149.99
_cell_measurement_theta_max      23.65
_cell_measurement_theta_min      2.19
_cell_volume                     3454.4(6)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      149.99
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0607
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23662
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.731
_diffrn_reflns_theta_min         2.695
_diffrn_source_current           31.0
_diffrn_source_power             1.705
_diffrn_source_voltage           55.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.059
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.7109
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0656 before and 0.0582 after correction.
The Ratio of minimum to maximum transmission is 0.9535.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.444
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3662
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0528
_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^)+(0.0630P)^2^+3.1789P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1503
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2631
_reflns_number_total             3662
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d4dt03498h2.cif
_cod_data_source_block           LLi
_cod_depositor_comments
'Adding full bibliography for 7718096--7718097.cif.'
_cod_original_cell_volume        3454.3(6)
_cod_original_formula_sum        'C1.71 H3.60 Li0.17 N0.34'
_cod_database_code               7718096
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.991
_shelx_estimated_absorpt_t_min   0.981
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C00E-H00P \\sim C00E-H00T
 with sigma of 0.02
 C00E-H00R \\sim C00E-H00S
 with sigma of 0.02
 C00E-H00Q \\sim C00E-H00U
 with sigma of 0.02
3. Others
 Sof(H00S)=Sof(H00T)=Sof(H00U)=1-FVAR(1)
 Sof(H00P)=Sof(H00Q)=Sof(H00R)=FVAR(1)
 Fixed Sof: H00A(0.5) H00B(0.5) H00C(0.5)
4.a Idealised Me refined as rotating group:
 C007(H00A,H00B,H00C), C009(H00D,H00E,H00F), C00A(H00G,H00H,H00I), C00C(H00J,
 H00K,H00L), C00D(H00M,H00N,H00O), C00E(H00P,H00Q,H00R), C00F(H00V,H00W,H00X),
 C00G(H00Y,H,HA), C00H(H00Z,HB,HC), C00I(H00,HD,HE), C00J(H1,HF,HG)
;
_shelx_res_checksum              56710
_olex2_submission_special_instructions 'No special instructions were received'