#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:54:16 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293131 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716096.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_7716096
loop_
_publ_author_name
'Amadi, Chijioke Kingsley'
'Karimpour, Touraj'
'Jafari, Maziar'
'Peng, Zhiyuan'
'Van Gerven, David'
'Brune, Veronika'
'Hartl, Fabian'
'Siaj, Mohamed'
'Mathur, Sanjay'
_publ_section_title
;
 Synthesis and theoretical study of a mixed-ligand indium(III) complex for
 fabrication of β-In₂S₃ thin films via
 chemical vapor deposition.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9874
_journal_page_last               9886
_journal_paper_doi               10.1039/d4dt00394b
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C13 H16 F3 In N2 O S2'
_chemical_formula_sum            'C13 H16 F3 In N2 O S2'
_chemical_formula_weight         452.22
_chemical_name_systematic        In(HSEt)2NMe)NO
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_block_doi                 10.5517/ccdc.csd.cc2fhkp6
_audit_creation_date             2022-08-23
_audit_creation_method
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_audit_update_record
;
2023-03-16 deposited with the CCDC.	2024-05-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   11.1065(3)
_cell_length_b                   13.0043(5)
_cell_length_c                   22.9345(7)
_cell_measurement_reflns_used    8098
_cell_measurement_temperature    100.00
_cell_measurement_theta_max      28.24
_cell_measurement_theta_min      3.00
_cell_volume                     3312.48(19)
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            28635
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.876
_diffrn_reflns_theta_min         2.553
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.710
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6852
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0771 before and 0.0665 after correction.
The Ratio of minimum to maximum transmission is 0.9189.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       block
_exptl_crystal_F_000             1792
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.575
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0254P)²+7.1955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0759
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3116
_reflns_number_total             3937
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt00394b3.cif
_cod_data_source_block           mo_amadi_sns_in_lis_0m
_cod_depositor_comments
'Adding full bibliography for 7716095--7716096.cif.'
_cod_database_code               7716096
_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_max   0.967
_shelx_estimated_absorpt_t_min   0.904
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C00D(H00B,H00D), C00G(H00F,H00G), C00I(H00I,H00J), C00J(H00K,H00L)
2.b Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00E(H00E), C00H(H00H), C00K(H00M)
2.c Idealised Me refined as rotating group:
 C00L(H00N,H00O,H00P)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'
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
In01 In 0.39950(2) 0.54908(2) 0.65956(2) 0.01137(7) Uani 1 1 d . . . . .
S002 S 0.51646(7) 0.69098(7) 0.62149(4) 0.01559(17) Uani 1 1 d . . . . .
S003 S 0.39525(8) 0.48370(7) 0.75874(4) 0.01941(18) Uani 1 1 d . . . . .
F004 F 0.15571(19) 0.58055(16) 0.51170(10) 0.0250(5) Uani 1 1 d . . . . .
F005 F 0.2184(2) 0.46225(18) 0.45330(9) 0.0281(5) Uani 1 1 d . . . . .
O006 O 0.2658(2) 0.49287(19) 0.60400(10) 0.0168(5) Uani 1 1 d . . . . .
F007 F 0.0938(2) 0.42414(18) 0.52197(11) 0.0327(6) Uani 1 1 d . . . . .
N008 N 0.5158(2) 0.4236(2) 0.62024(12) 0.0139(6) Uani 1 1 d . . . . .
N009 N 0.2677(3) 0.6762(2) 0.69339(12) 0.0167(6) Uani 1 1 d . . . . .
C00A C 0.6165(3) 0.3976(3) 0.64975(15) 0.0162(7) Uani 1 1 d . . . . .
H00A H 0.628356 0.425564 0.687578 0.019 Uiso 1 1 calc R U . . .
C00B C 0.4984(3) 0.3845(3) 0.56608(14) 0.0145(7) Uani 1 1 d . . . . .
C00C C 0.7021(3) 0.3328(3) 0.62779(16) 0.0186(7) Uani 1 1 d . . . . .
H00C H 0.772149 0.316515 0.649727 0.022 Uiso 1 1 calc R U . . .
C00D C 0.2249(3) 0.6429(3) 0.75161(16) 0.0223(8) Uani 1 1 d . . . . .
H00B H 0.160778 0.590822 0.746388 0.027 Uiso 1 1 calc R U . . .
H00D H 0.188817 0.702744 0.771782 0.027 Uiso 1 1 calc R U . . .
C00E C 0.3926(3) 0.4133(3) 0.53216(14) 0.0153(7) Uani 1 1 d . . . . .
H00E H 0.394179 0.396081 0.491914 0.018 Uiso 1 1 calc R U . . .
C00F C 0.2929(3) 0.4616(3) 0.55144(15) 0.0150(7) Uani 1 1 d . . . . .
C00G C 0.3422(3) 0.7709(3) 0.69809(16) 0.0225(8) Uani 1 1 d . . . . .
H00F H 0.399269 0.763176 0.730951 0.027 Uiso 1 1 calc R U . . .
H00G H 0.289082 0.830079 0.706826 0.027 Uiso 1 1 calc R U . . .
C00H C 0.5828(3) 0.3169(3) 0.54226(16) 0.0193(7) Uani 1 1 d . . . . .
H00H H 0.569710 0.288367 0.504662 0.023 Uiso 1 1 calc R U . . .
C00I C 0.4124(4) 0.7932(3) 0.64267(16) 0.0235(8) Uani 1 1 d . . . . .
H00I H 0.458663 0.857529 0.648164 0.028 Uiso 1 1 calc R U . . .
H00J H 0.354720 0.804675 0.610434 0.028 Uiso 1 1 calc R U . . .
C00J C 0.3231(3) 0.5977(3) 0.79018(16) 0.0221(8) Uani 1 1 d . . . . .
H00K H 0.287638 0.579135 0.828364 0.026 Uiso 1 1 calc R U . . .
H00L H 0.385182 0.650926 0.797171 0.026 Uiso 1 1 calc R U . . .
C00K C 0.6845(3) 0.2917(3) 0.57306(16) 0.0201(7) Uani 1 1 d . . . . .
H00M H 0.742407 0.246178 0.556771 0.024 Uiso 1 1 calc R U . . .
C00L C 0.1627(3) 0.6933(3) 0.65508(17) 0.0271(9) Uani 1 1 d . . . . .
H00N H 0.190460 0.715718 0.616547 0.041 Uiso 1 1 calc R U . . .
H00O H 0.110963 0.746499 0.672065 0.041 Uiso 1 1 calc R U . . .
H00P H 0.117131 0.629188 0.651197 0.041 Uiso 1 1 calc R U . . .
C00M C 0.1904(3) 0.4826(3) 0.50904(17) 0.0216(8) Uani 1 1 d . . . . .
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'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
S002 In01 S003 127.98(3) . . ?
O006 In01 S002 115.36(7) . . ?
O006 In01 S003 115.79(7) . . ?
O006 In01 N008 84.87(10) . . ?
O006 In01 N009 90.28(10) . . ?
N008 In01 S002 95.70(7) . . ?
N008 In01 S003 97.57(7) . . ?
N008 In01 N009 174.98(10) . . ?
N009 In01 S002 85.23(8) . . ?
N009 In01 S003 85.67(7) . . ?
C00I S002 In01 96.85(13) . . ?
C00J S003 In01 95.38(12) . . ?
C00F O006 In01 120.5(2) . . ?
C00A N008 In01 116.9(2) . . ?
C00A N008 C00B 118.9(3) . . ?
C00B N008 In01 123.6(2) . . ?
C00D N009 In01 107.1(2) . . ?
C00D N009 C00G 110.8(3) . . ?
C00G N009 In01 105.1(2) . . ?
C00L N009 In01 113.8(2) . . ?
C00L N009 C00D 109.1(3) . . ?
C00L N009 C00G 110.9(3) . . ?
N008 C00A H00A 118.4 . . ?
N008 C00A C00C 123.1(3) . . ?
C00C C00A H00A 118.4 . . ?
N008 C00B C00E 120.5(3) . . ?
N008 C00B C00H 119.9(3) . . ?
C00H C00B C00E 119.6(3) . . ?
C00A C00C H00C 120.8 . . ?
C00A C00C C00K 118.4(3) . . ?
C00K C00C H00C 120.8 . . ?
N009 C00D H00B 108.8 . . ?
N009 C00D H00D 108.8 . . ?
N009 C00D C00J 114.0(3) . . ?
H00B C00D H00D 107.7 . . ?
C00J C00D H00B 108.8 . . ?
C00J C00D H00D 108.8 . . ?
C00B C00E H00E 116.3 . . ?
C00F C00E C00B 127.4(3) . . ?
C00F C00E H00E 116.3 . . ?
O006 C00F C00E 129.5(3) . . ?
O006 C00F C00M 111.2(3) . . ?
C00E C00F C00M 119.2(3) . . ?
N009 C00G H00F 109.1 . . ?
N009 C00G H00G 109.1 . . ?
N009 C00G C00I 112.5(3) . . ?
H00F C00G H00G 107.8 . . ?
C00I C00G H00F 109.1 . . ?
C00I C00G H00G 109.1 . . ?
C00B C00H H00H 119.9 . . ?
C00K C00H C00B 120.1(3) . . ?
C00K C00H H00H 119.9 . . ?
S002 C00I H00I 108.7 . . ?
S002 C00I H00J 108.7 . . ?
C00G C00I S002 114.1(3) . . ?
C00G C00I H00I 108.7 . . ?
C00G C00I H00J 108.7 . . ?
H00I C00I H00J 107.6 . . ?
S003 C00J H00K 108.9 . . ?
S003 C00J H00L 108.9 . . ?
C00D C00J S003 113.4(3) . . ?
C00D C00J H00K 108.9 . . ?
C00D C00J H00L 108.9 . . ?
H00K C00J H00L 107.7 . . ?
C00C C00K H00M 120.2 . . ?
C00H C00K C00C 119.5(3) . . ?
C00H C00K H00M 120.2 . . ?
N009 C00L H00N 109.5 . . ?
N009 C00L H00O 109.5 . . ?
N009 C00L H00P 109.5 . . ?
H00N C00L H00O 109.5 . . ?
H00N C00L H00P 109.5 . . ?
H00O C00L H00P 109.5 . . ?
F004 C00M F005 107.4(3) . . ?
F004 C00M F007 107.4(3) . . ?
F004 C00M C00F 111.0(3) . . ?
F005 C00M F007 106.4(3) . . ?
F005 C00M C00F 113.6(3) . . ?
F007 C00M C00F 110.7(3) . . ?
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
In01 S002 2.4197(9) . ?
In01 S003 2.4288(9) . ?
In01 O006 2.089(2) . ?
In01 N008 2.268(3) . ?
In01 N009 2.340(3) . ?
S002 C00I 1.827(4) . ?
S003 C00J 1.834(4) . ?
F004 C00M 1.332(4) . ?
F005 C00M 1.342(4) . ?
O006 C00F 1.307(4) . ?
F007 C00M 1.349(4) . ?
N008 C00A 1.350(4) . ?
N008 C00B 1.356(4) . ?
N009 C00D 1.482(4) . ?
N009 C00G 1.488(5) . ?
N009 C00L 1.477(4) . ?
C00A H00A 0.9500 . ?
C00A C00C 1.367(5) . ?
C00B C00E 1.458(5) . ?
C00B C00H 1.396(5) . ?
C00C H00C 0.9500 . ?
C00C C00K 1.378(5) . ?
C00D H00B 0.9900 . ?
C00D H00D 0.9900 . ?
C00D C00J 1.522(5) . ?
C00E H00E 0.9500 . ?
C00E C00F 1.348(5) . ?
C00F C00M 1.521(5) . ?
C00G H00F 0.9900 . ?
C00G H00G 0.9900 . ?
C00G C00I 1.519(5) . ?
C00H H00H 0.9500 . ?
C00H C00K 1.373(5) . ?
C00I H00I 0.9900 . ?
C00I H00J 0.9900 . ?
C00J H00K 0.9900 . ?
C00J H00L 0.9900 . ?
C00K H00M 0.9500 . ?
C00L H00N 0.9800 . ?
C00L H00O 0.9800 . ?
C00L H00P 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
In01 S002 C00I C00G 31.6(3) . . . . ?
In01 S003 C00J C00D 39.7(3) . . . . ?
In01 O006 C00F C00E 35.0(5) . . . . ?
In01 O006 C00F C00M -147.2(2) . . . . ?
In01 N008 C00A C00C -171.7(3) . . . . ?
In01 N008 C00B C00E -7.5(4) . . . . ?
In01 N008 C00B C00H 171.9(2) . . . . ?
In01 N009 C00D C00J 42.2(3) . . . . ?
In01 N009 C00G C00I 50.8(3) . . . . ?
O006 C00F C00M F004 52.0(4) . . . . ?
O006 C00F C00M F005 173.2(3) . . . . ?
O006 C00F C00M F007 -67.2(4) . . . . ?
N008 C00A C00C C00K -0.4(5) . . . . ?
N008 C00B C00E C00F -13.6(5) . . . . ?
N008 C00B C00H C00K -1.3(5) . . . . ?
N009 C00D C00J S003 -60.0(4) . . . . ?
N009 C00G C00I S002 -59.6(4) . . . . ?
C00A N008 C00B C00E -178.1(3) . . . . ?
C00A N008 C00B C00H 1.2(5) . . . . ?
C00A C00C C00K C00H 0.3(5) . . . . ?
C00B N008 C00A C00C -0.4(5) . . . . ?
C00B C00E C00F O006 -0.9(6) . . . . ?
C00B C00E C00F C00M -178.5(3) . . . . ?
C00B C00H C00K C00C 0.6(5) . . . . ?
C00D N009 C00G C00I 166.1(3) . . . . ?
C00E C00B C00H C00K 178.0(3) . . . . ?
C00E C00F C00M F004 -130.0(3) . . . . ?
C00E C00F C00M F005 -8.7(5) . . . . ?
C00E C00F C00M F007 110.9(4) . . . . ?
C00G N009 C00D C00J -71.9(4) . . . . ?
C00H C00B C00E C00F 167.1(4) . . . . ?
C00L N009 C00D C00J 165.7(3) . . . . ?
C00L N009 C00G C00I -72.6(4) . . . . ?
