Thermal atomic layer deposition of Er2O3 films from a volatile, thermally stable enaminolate precursor
Jayakodiarachci, Navoda; Liu, Rui; Dharmadasa, Chamod; Hu, Xiaobing; Savage, Don; Ward, Cassandra L.; Evans, Paul G.; Winter, Charles; Dalton Transactions  (2023) –; doi:10.1039/D3DT01824E

data_7713575
_publ_section_title
;
 Thermal atomic layer deposition of Er2O3 films from a volatile, thermally
 stable enaminolate precursor
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT01824E
_journal_year                    2023
_chemical_formula_moiety         'C24 H48 Er N3 O3'
_chemical_formula_sum            'C24 H48 Er N3 O3'
_chemical_formula_weight         593.91
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2022-10-24
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-05-30 deposited with the CCDC.	2023-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.316(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.8012(7)
_cell_length_b                   21.6980(15)
_cell_length_c                   14.4627(11)
_cell_measurement_reflns_used    9952
_cell_measurement_temperature    102.00
_cell_measurement_theta_max      30.53
_cell_measurement_theta_min      2.38
_cell_volume                     2919.9(4)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      102.00
_diffrn_detector                 'Photon III'
_diffrn_detector_type            'CPAD area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '\k--geometry diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_collimation    '0.8 mm pinhole collimator'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            128020
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.541
_diffrn_reflns_theta_min         2.382
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'Incoatec I\mS'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.899
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0930 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.8949.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            pink
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_description       block
_exptl_crystal_F_000             1220
_exptl_crystal_recrystallization_method sublimation
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.532
_refine_diff_density_min         -0.475
_refine_diff_density_rms         0.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         8917
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0190
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0114P)^2^+1.9313P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0358
_refine_ls_wR_factor_ref         0.0366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8245
_reflns_number_total             8917
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d3dt01824e2.cif
_cod_data_source_block           chw_cd_erl13_2
_cod_database_code               7713575
_shelx_shelxl_version_number     2019/2
_shelx_estimated_absorpt_t_max   0.801
_shelx_estimated_absorpt_t_min   0.722
_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 Aromatic/amide H refined with riding coordinates:
 C17(H17), C1(H1), C9(H9)
2.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C7(H7A,H7B,H7C), C23(H23A,H23B,H23C), C6(H6A,H6B,H6C),
 C5(H5A,H5B,H5C), C21(H21A,H21B,H21C), C4(H4A,H4B,H4C), C15(H15A,H15B,H15C),
 C16(H16A,H16B,H16C), C20(H20A,H20B,H20C), C22(H22A,H22B,H22C), C24(H24A,H24B,
 H24C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              87418
_olex2_exptl_crystal_mounting_method
'The crystal was mounted on a MicroMount (MiTeGen) with polyfluoroether oil (Fomblin YR-1800, Alfa Aesar)'
_olex2_submission_special_instructions 'No special instructions were received'