#------------------------------------------------------------------------------
#$Date: 2020-05-20 01:19:02 +0300 (Wed, 20 May 2020) $
#$Revision: 252176 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/00/35/4003542.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4003542
loop_
_publ_author_name
'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'
_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
_diffrn_reflns_limit_l_max       11
_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/[σ²(Fo²)+(0.0939P)²+16.6490P] where P=(Fo²+2Fc²)/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 > 2σ(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_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.751
_shelx_estimated_absorpt_t_max   0.867
_exptl_absorpt_special_details   'Bruker SADABS'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
In1 In 0.12493(5) 0.250000 0.88748(9) 0.0756(4) Uani 1 2 d S TU P . .
C2 C 0.2400(9) 0.0831(10) 1.0382(19) 0.151(4) Uani 1 1 d D U . . .
N3 N 0.1183(14) 0.167(2) 1.136(3) 0.154(6) Uani 0.5 1 d . U P . .
N4 N 0.0099(16) 0.250000 0.668(3) 0.251(9) Uani 1 2 d S TU P . .
C5 C 0.258(2) 0.250000 0.598(3) 0.194(11) Uani 1 2 d S TU P . .
N6 N 0.219(3) 0.280(2) 0.739(4) 0.162(9) Uani 0.25 1 d D U P . .
N7 N 0.113(2) 0.168(3) 0.640(4) 0.219(6) Uani 0.5 1 d . U P . .
N8 N 0.207(3) 0.1488(18) 0.937(6) 0.137(4) Uani 0.25 1 d D U P . .
N9 N 0.081(3) 0.250000 1.115(4) 0.160(7) Uani 0.5 2 d S TU P . .
N10 N 0.174(3) 0.158(3) 1.020(5) 0.134(4) Uani 0.25 1 d . U P . .
C11 C 0.030(2) 0.250000 1.224(4) 0.243(12) Uani 1 2 d S TU P . .
N11 N 0.2470(14) 0.1517(18) 0.799(3) 0.158(8) Uani 0.5 1 d . U P . .
C13 C -0.0312(18) 0.053(2) 0.855(3) 0.289(8) Uani 1 1 d D U . . .
H13A H -0.074098 0.079996 0.899209 0.433 Uiso 1 1 calc R U . . .
H13B H -0.045580 -0.001674 0.824443 0.433 Uiso 1 1 calc R U . . .
H13C H 0.009556 0.049196 0.923509 0.433 Uiso 1 1 calc R U . . .
C5A C 0.254(2) 0.1755(18) 0.544(3) 0.355(19) Uani 1 1 d D U . . .
H5A1 H 0.259521 0.135349 0.619920 0.532 Uiso 1 1 calc R U . . .
H5A2 H 0.205337 0.168058 0.498652 0.532 Uiso 1 1 calc R U . . .
H5A3 H 0.293648 0.168056 0.474942 0.532 Uiso 1 1 calc R U . . .
N7A N 0.0366(10) 0.1794(13) 0.763(2) 0.212(5) Uani 1 1 d . U . . .
C14 C 0.1882(11) 0.0072(10) 1.051(2) 0.190(5) Uani 1 1 d D U . . .
H14A H 0.141171 0.017787 1.002220 0.285 Uiso 1 1 calc R U . . .
H14B H 0.212756 -0.040281 1.009267 0.285 Uiso 1 1 calc R U . . .
H14C H 0.178086 -0.003673 1.150972 0.285 Uiso 1 1 calc R U . . .
C21A C 0.002(3) 0.179(2) 1.215(5) 0.45(2) Uani 1 1 d . U . . .
H21A H 0.041701 0.138228 1.228443 0.678 Uiso 1 1 calc R U . . .
H21B H -0.036216 0.171554 1.286851 0.678 Uiso 1 1 calc R U . . .
H21C H -0.019987 0.171553 1.121270 0.678 Uiso 1 1 calc R U . . .
C13A C 0.0594(15) 0.0427(17) 0.691(3) 0.271(8) Uani 1 1 d D U . . .
H13D H 0.087075 0.061103 0.608425 0.406 Uiso 1 1 calc R U . . .
H13E H 0.093267 0.039542 0.772237 0.406 Uiso 1 1 calc R U . . .
H13F H 0.038131 -0.011329 0.673171 0.406 Uiso 1 1 calc R U . . .
C24 C 0.3074(11) 0.1368(12) 1.056(2) 0.187(5) Uani 1 1 d . U . . .
H24A H 0.342874 0.110561 1.119789 0.280 Uiso 1 1 calc R U . . .
H24B H 0.331179 0.145190 0.963916 0.280 Uiso 1 1 calc R U . . .
H24C H 0.292180 0.189507 1.094627 0.280 Uiso 1 1 calc R U . . .
C18 C -0.0048(13) 0.1044(15) 0.724(2) 0.224(6) Uani 1 1 d D U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N10 In1 N10 89(3) . 7_565 ?
N10 In1 N9 65.8(17) . . ?
N10 In1 N9 65.8(17) 7_565 . ?
N10 In1 N7A 159.9(15) . 7_565 ?
N10 In1 N7A 103.5(14) 7_565 7_565 ?
N9 In1 N7A 104.3(12) . 7_565 ?
N10 In1 N7A 103.5(14) . . ?
N10 In1 N7A 159.9(15) 7_565 . ?
N9 In1 N7A 104.3(12) . . ?
N7A In1 N7A 60.7(11) 7_565 . ?
N10 In1 N8 97.2(16) . 7_565 ?
N10 In1 N8 26.0(15) 7_565 7_565 ?
N9 In1 N8 91.7(16) . 7_565 ?
N7A In1 N8 100.7(13) 7_565 7_565 ?
N7A In1 N8 157.7(15) . 7_565 ?
N10 In1 N8 26.0(15) . . ?
N10 In1 N8 97.2(16) 7_565 . ?
N9 In1 N8 91.7(16) . . ?
N7A In1 N8 157.7(15) 7_565 . ?
N7A In1 N8 100.7(13) . . ?
N8 In1 N8 94(2) 7_565 . ?
N10 In1 N6 102(2) . . ?
N10 In1 N6 84.8(17) 7_565 . ?
N9 In1 N6 147.7(17) . . ?
N7A In1 N6 95.0(17) 7_565 . ?
N7A In1 N6 107.7(13) . . ?
N8 In1 N6 59.0(15) 7_565 . ?
N8 In1 N6 78.4(18) . . ?
N10 In1 N6 84.8(17) . 7_565 ?
N10 In1 N6 102(2) 7_565 7_565 ?
N9 In1 N6 147.7(17) . 7_565 ?
N7A In1 N6 107.7(13) 7_565 7_565 ?
N7A In1 N6 95.0(17) . 7_565 ?
N8 In1 N6 78.4(18) 7_565 7_565 ?
N8 In1 N6 59.0(15) . 7_565 ?
N6 In1 N6 24.7(17) . 7_565 ?
N10 In1 N7 152.2(18) . 7_565 ?
N10 In1 N7 101.2(17) 7_565 7_565 ?
N9 In1 N7 141.9(13) . 7_565 ?
N7A In1 N7 41.4(9) 7_565 7_565 ?
N7A In1 N7 75.5(11) . 7_565 ?
N8 In1 N7 82.3(17) 7_565 7_565 ?
N8 In1 N7 126.2(17) . 7_565 ?
N6 In1 N7 53.9(17) . 7_565 ?
N6 In1 N7 67.8(14) 7_565 7_565 ?
N10 In1 N7 101.2(17) . . ?
N10 In1 N7 152.2(18) 7_565 . ?
N9 In1 N7 141.9(13) . . ?
N7A In1 N7 75.5(11) 7_565 . ?
N7A In1 N7 41.4(9) . . ?
N8 In1 N7 126.2(17) 7_565 . ?
N8 In1 N7 82.3(17) . . ?
N6 In1 N7 67.8(14) . . ?
N6 In1 N7 53.9(17) 7_565 . ?
N7 In1 N7 59(2) 7_565 . ?
N10 In1 N3 33.0(15) . . ?
N10 In1 N3 82.0(16) 7_565 . ?
N9 In1 N3 34.2(9) . . ?
N7A In1 N3 132.0(8) 7_565 . ?
N7A In1 N3 99.4(9) . . ?
N8 In1 N3 102.5(16) 7_565 . ?
N8 In1 N3 58.9(14) . . ?
N6 In1 N3 133.0(16) . . ?
N6 In1 N3 117.9(11) 7_565 . ?
N7 In1 N3 173.0(11) 7_565 . ?
N7 In1 N3 119.9(15) . . ?
C24 C2 N8 88(2) . . ?
C24 C2 C14 159.6(17) . . ?
N8 C2 C14 111.9(19) . . ?
C24 C2 N10 98(2) . . ?
N8 C2 N10 35(2) . . ?
C14 C2 N10 100(2) . . ?
N10 N3 N9 107(3) . . ?
N10 N3 In1 52(2) . . ?
N9 N3 In1 57.7(14) . . ?
N7 N4 N7 71(3) . 7_565 ?
N7 N4 N7A 104.8(17) . 7_565 ?
N7 N4 N7A 51.8(15) 7_565 7_565 ?
N7 N4 N7A 51.8(15) . . ?
N7 N4 N7A 104.8(17) 7_565 . ?
N7A N4 N7A 97.1(19) 7_565 . ?
C5A C5 C5A 134(4) 7_565 . ?
C5A C5 N6 91(2) 7_565 . ?
C5A C5 N6 126(2) . . ?
C5A C5 N6 126(2) 7_565 7_565 ?
C5A C5 N6 91(2) . 7_565 ?
N6 C5 N6 36(3) . 7_565 ?
N6 N6 N11 146(3) 7_565 7_565 ?
N6 N6 C5 72.2(15) 7_565 . ?
N11 N6 C5 117(3) 7_565 . ?
N6 N6 In1 77.6(8) 7_565 . ?
N11 N6 In1 100.8(17) 7_565 . ?
C5 N6 In1 142(2) . . ?
N7A N7 N4 42.0(13) . . ?
N7A N7 C18 36.1(11) . . ?
N4 N7 C18 61.6(13) . . ?
N7A N7 In1 56.6(10) . . ?
N4 N7 In1 71.0(13) . . ?
C18 N7 In1 89.7(13) . . ?
N10 N8 C2 81(4) . . ?
N10 N8 N11 167(5) . . ?
C2 N8 N11 112(4) . . ?
N10 N8 In1 71(4) . . ?
C2 N8 In1 151(3) . . ?
N11 N8 In1 96.3(18) . . ?
C11 N9 N3 101.4(19) . . ?
C11 N9 N3 101.4(19) . 7_565 ?
N3 N9 N3 126(4) . 7_565 ?
C11 N9 In1 158(4) . . ?
N3 N9 In1 88.1(16) . . ?
N3 N9 In1 88.1(16) 7_565 . ?
N8 N10 N3 173(6) . . ?
N8 N10 C2 64(3) . . ?
N3 N10 C2 117(3) . . ?
N8 N10 In1 83(4) . . ?
N3 N10 In1 95(3) . . ?
C2 N10 In1 147(3) . . ?
C21A C11 C21A 134(7) 7_565 . ?
C21A C11 N9 102(2) 7_565 . ?
C21A C11 N9 102(2) . . ?
N6 N11 N8 103(2) 7_565 . ?
N7 N7A C18 98(2) . . ?
N7 N7A N4 86(2) . . ?
C18 N7A N4 108.8(13) . . ?
N7 N7A In1 82.0(12) . . ?
C18 N7A In1 153.3(16) . . ?
N4 N7A In1 97.9(13) . . ?
C13A C18 C13 92(2) . . ?
C13A C18 N7A 102.6(19) . . ?
C13 C18 N7A 113.4(19) . . ?
C13A C18 N7 65.3(18) . . ?
C13 C18 N7 137.2(19) . . ?
N7A C18 N7 46.2(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
In1 N10 2.11(5) . ?
In1 N10 2.11(5) 7_565 ?
In1 N9 2.26(3) . ?
In1 N7A 2.245(14) 7_565 ?
In1 N7A 2.245(14) . ?
In1 N8 2.22(4) 7_565 ?
In1 N8 2.22(4) . ?
In1 N6 2.21(4) . ?
In1 N6 2.21(4) 7_565 ?
In1 N7 2.66(3) 7_565 ?
In1 N7 2.66(3) . ?
In1 N3 2.67(2) . ?
C2 C24 1.47(2) . ?
C2 N8 1.53(3) . ?
C2 C14 1.527(9) . ?
C2 N10 1.68(5) . ?
N3 N10 1.46(5) . ?
N3 N9 1.50(4) . ?
N4 N7 2.26(5) . ?
N4 N7 2.26(5) 7_565 ?
N4 N7A 1.51(2) 7_565 ?
N4 N7A 1.51(2) . ?
C5 C5A 1.30(2) 7_565 ?
C5 C5A 1.30(2) . ?
C5 N6 1.55(3) . ?
C5 N6 1.55(3) 7_565 ?
N6 N6 0.95(7) 7_565 ?
N6 N11 1.33(4) 7_565 ?
N7 N7A 1.78(4) . ?
N7 C18 2.44(5) . ?
N8 N10 0.98(6) . ?
N8 N11 1.46(5) . ?
N9 C11 1.35(4) . ?
C11 C21A 1.25(4) 7_565 ?
C11 C21A 1.25(4) . ?
C13 C18 1.543(10) . ?
N7A C18 1.45(2) . ?
C13A C18 1.533(10) . ?
