In Situ Activation of an Indium(III) Triazenide Precursor for Epitaxial Growth of Indium Nitride by Atomic Layer Deposition
O’Brien, Nathan J.; Rouf, Polla; Samii, Rouzbeh; Rönnby, Karl; Buttera, Sydney C.; Hsu, Chih-Wei; Ivanov, Ivan G.; Kessler, Vadim; Ojamäe, Lars; Pedersen, Henrik; Chemistry of Materials  (2020) –; doi:10.1021/acs.chemmater.9b05171

data_4003542
_publ_section_title
;
 In Situ Activation of an Indium(III) Triazenide Precursor for Epitaxial
 Growth of Indium Nitride by Atomic Layer Deposition
;
_journal_name_full               'Chemistry of Materials'
_journal_paper_doi               10.1021/acs.chemmater.9b05171
_journal_year                    2020
_chemical_formula_sum            'C18 H42 In N9'
_chemical_formula_weight         499.42
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.575(8)
_cell_length_b                   16.067(7)
_cell_length_c                   9.310(4)
_cell_measurement_reflns_used    7011
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.19
_cell_measurement_theta_min      2.48
_cell_volume                     2629(2)
_computing_cell_refinement       'Bruker SAINTPLUS'
_computing_data_collection       'Bruker Apex2'
_computing_data_reduction        'Bruker SAINTPLUS'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker D8 SMART Apex2 CCD'
_diffrn_measurement_method       'Omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14756
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.782
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.919
_exptl_absorpt_correction_T_max  0.867
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.262
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.160
_exptl_transmission_factor_max   0.867
_exptl_transmission_factor_min   0.751
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.742
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2424
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1061
_refine_ls_R_factor_gt           0.0945
_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^)+(0.0939P)^2^+16.6490P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2309
_refine_ls_wR_factor_ref         0.2368
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1944
_reflns_number_total             2424
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cm9b05171_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Empirical' was
changed to 'empirical' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               4003542
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.751
_shelx_estimated_absorpt_t_max   0.867
_exptl_absorpt_special_details   'Bruker SADABS'
_shelx_res_checksum              36943
_shelx_hkl_checksum              15560