#------------------------------------------------------------------------------
#$Date: 2025-04-05 06:52:02 +0300 (Sat, 05 Apr 2025) $
#$Revision: 299041 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/36/7063672.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_7063672
loop_
_publ_author_name
'Ershova, Irina V.'
'Baryshnikova, Svetlana V.'
'Arsenyev, Maxim V.'
'Belikov, Alexey A.'
'Yakushev, Ilya A.'
'Dorovatovskii, Pavel V.'
'Ilichev, Vasily A.'
'Ketkov, Sergey Yu.'
'Piskunov, Alexandr V.'
_publ_section_title
;
 Luminescent indium complexes with ONN-donor Schiff bases: syntheses,
 structures, and DFT investigations
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4933
_journal_page_last               4942
_journal_paper_doi               10.1039/D4NJ04755A
_journal_volume                  49
_journal_year                    2025
_chemical_formula_moiety         'C28 H28 In2 N6 O6'
_chemical_formula_sum            'C28 H28 In2 N6 O6'
_chemical_formula_weight         774.20
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-10 deposited with the CCDC.	2025-02-18 downloaded from the CCDC.
;
_cell_angle_alpha                77.261(5)
_cell_angle_beta                 82.036(18)
_cell_angle_gamma                89.638(19)
_cell_formula_units_Z            1
_cell_length_a                   7.9004(19)
_cell_length_b                   8.4003(17)
_cell_length_c                   11.382(3)
_cell_measurement_reflns_used    2060
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.960
_cell_measurement_theta_min      1.962
_cell_volume                     729.4(3)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_data_reduction        XDS
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.955
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Rayonix SX165 CCD'
_diffrn_measurement_method       φ
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.75268
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_unetI/netI     0.0538
_diffrn_reflns_Laue_measured_fraction_full 0.955
_diffrn_reflns_Laue_measured_fraction_max 0.953
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5470
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.953
_diffrn_reflns_theta_full        26.847
_diffrn_reflns_theta_max         26.960
_diffrn_reflns_theta_min         1.962
_exptl_absorpt_coefficient_mu    1.893
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.001
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.762
_exptl_crystal_density_meas      ?
_exptl_crystal_description       nugget
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.325
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2549
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0378
_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)+(0.0358P)²+2.1340P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0924
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2240
_reflns_number_total             2549
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4nj04755a2.cif
_cod_data_source_block           ersh14
_cod_depositor_comments
;
The following automatic conversions were performed:

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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7063671--7063674.cif.
;
_cod_database_code               7063672
_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   0.895
_shelx_estimated_absorpt_t_max   0.963
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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
In1 In 0.48394(5) 0.71031(4) 0.37604(3) 0.02615(13) Uani 1 1 d . . . . .
O1 O 0.3847(4) 0.4525(4) 0.4310(3) 0.0290(8) Uani 1 1 d . . . . .
O2 O -0.1128(6) 0.3296(6) 0.0820(4) 0.0450(10) Uani 1 1 d . . . . .
O3 O -0.0895(5) 0.0827(5) 0.1852(4) 0.0392(9) Uani 1 1 d . . . . .
N1 N 0.2872(5) 0.6691(5) 0.2440(4) 0.0244(8) Uani 1 1 d . . . . .
N2 N 0.4353(5) 0.9694(6) 0.2137(4) 0.0290(9) Uani 1 1 d . . . . .
N3 N -0.0567(6) 0.2306(6) 0.1650(4) 0.0339(10) Uani 1 1 d . . . . .
C1 C 0.7359(7) 0.6862(7) 0.2835(5) 0.0323(12) Uani 1 1 d . . . . .
H1A H 0.770147 0.787501 0.223430 0.048 Uiso 1 1 calc R U . . .
H1B H 0.735434 0.595439 0.242232 0.048 Uiso 1 1 calc R U . . .
H1C H 0.816848 0.664611 0.342716 0.048 Uiso 1 1 calc R U . . .
C2 C 0.3256(7) 0.8079(7) 0.5100(5) 0.0337(12) Uani 1 1 d . . . . .
H2A H 0.302379 0.724054 0.585549 0.051 Uiso 1 1 calc R U . . .
H2B H 0.217469 0.842322 0.480317 0.051 Uiso 1 1 calc R U . . .
H2C H 0.384218 0.902087 0.525450 0.051 Uiso 1 1 calc R U . . .
C3 C 0.2761(6) 0.4013(6) 0.3720(4) 0.0257(10) Uani 1 1 d . . . . .
C4 C 0.2105(6) 0.2387(6) 0.4037(5) 0.0286(11) Uani 1 1 d . . . . .
H4 H 0.243801 0.165878 0.472681 0.034 Uiso 1 1 calc R U . . .
C5 C 0.1014(6) 0.1838(7) 0.3383(5) 0.0288(11) Uani 1 1 d . . . . .
H5 H 0.060106 0.073734 0.360349 0.035 Uiso 1 1 calc R U . . .
C6 C 0.0511(6) 0.2915(7) 0.2383(5) 0.0289(11) Uani 1 1 d . . . . .
C7 C 0.1056(6) 0.4530(7) 0.2044(4) 0.0277(11) Uani 1 1 d . . . . .
H7 H 0.066673 0.524246 0.136968 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2178(6) 0.5099(6) 0.2700(4) 0.0270(10) Uani 1 1 d . . . . .
C9 C 0.2468(7) 0.7850(7) 0.1596(4) 0.0290(11) Uani 1 1 d . . . . .
H9 H 0.165125 0.764503 0.110464 0.035 Uiso 1 1 calc R U . . .
C10 C 0.3236(6) 0.9467(6) 0.1379(4) 0.0268(10) Uani 1 1 d . . . . .
C11 C 0.2846(6) 1.0722(6) 0.0438(4) 0.0272(10) Uani 1 1 d . . . . .
H11 H 0.206412 1.053567 -0.008310 0.033 Uiso 1 1 calc R U . . .
C12 C 0.3620(7) 1.2252(7) 0.0275(5) 0.0327(11) Uani 1 1 d . . . . .
H12 H 0.337841 1.312601 -0.036134 0.039 Uiso 1 1 calc R U . . .
C13 C 0.4744(7) 1.2480(7) 0.1053(5) 0.0323(11) Uani 1 1 d . . . . .
H13 H 0.528075 1.351647 0.096751 0.039 Uiso 1 1 calc R U . . .
C14 C 0.5074(6) 1.1168(6) 0.1963(5) 0.0279(10) Uani 1 1 d . . . . .
H14 H 0.585843 1.133054 0.249024 0.033 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0027 0.0018 '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'
In In -0.5973 1.4575 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0071 0.0037 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0124 0.0069 '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
C2 In1 C1 148.2(2) . . ?
C2 In1 O1 98.64(19) . . ?
C1 In1 O1 102.57(18) . . ?
C2 In1 N1 102.38(17) . . ?
C1 In1 N1 106.83(17) . . ?
O1 In1 N1 70.80(13) . . ?
C2 In1 N2 89.32(17) . . ?
C1 In1 N2 91.11(17) . . ?
O1 In1 N2 136.91(13) . . ?
N1 In1 N2 66.13(14) . . ?
C2 In1 O1 82.71(16) . 2_666 ?
C1 In1 O1 83.12(16) . 2_666 ?
O1 In1 O1 68.96(13) . 2_666 ?
N1 In1 O1 139.74(13) . 2_666 ?
N2 In1 O1 154.02(13) . 2_666 ?
C3 O1 In1 120.4(3) . . ?
C3 O1 In1 128.5(3) . 2_666 ?
In1 O1 In1 111.04(13) . 2_666 ?
C9 N1 C8 124.1(4) . . ?
C9 N1 In1 122.0(4) . . ?
C8 N1 In1 113.9(3) . . ?
C14 N2 C10 118.0(4) . . ?
C14 N2 In1 127.8(3) . . ?
C10 N2 In1 114.2(3) . . ?
O3 N3 O2 122.0(4) . . ?
O3 N3 C6 119.6(4) . . ?
O2 N3 C6 118.5(5) . . ?
In1 C1 H1A 109.5 . . ?
In1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
In1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
In1 C2 H2A 109.5 . . ?
In1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
In1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 C4 122.2(4) . . ?
O1 C3 C8 120.2(5) . . ?
C4 C3 C8 117.6(4) . . ?
C5 C4 C3 121.8(5) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 118.9(5) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 122.4(5) . . ?
C7 C6 N3 118.8(5) . . ?
C5 C6 N3 118.7(5) . . ?
C6 C7 C8 119.1(5) . . ?
C6 C7 H7 120.4 . . ?
C8 C7 H7 120.4 . . ?
C7 C8 N1 125.3(4) . . ?
C7 C8 C3 120.1(5) . . ?
N1 C8 C3 114.6(4) . . ?
N1 C9 C10 121.1(5) . . ?
N1 C9 H9 119.5 . . ?
C10 C9 H9 119.5 . . ?
N2 C10 C11 121.9(5) . . ?
N2 C10 C9 116.6(4) . . ?
C11 C10 C9 121.5(4) . . ?
C12 C11 C10 118.9(5) . . ?
C12 C11 H11 120.5 . . ?
C10 C11 H11 120.5 . . ?
C13 C12 C11 118.9(5) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C12 C13 C14 118.7(5) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
N2 C14 C13 123.5(5) . . ?
N2 C14 H14 118.3 . . ?
C13 C14 H14 118.3 . . ?
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
In1 C2 2.138(5) . ?
In1 C1 2.149(5) . ?
In1 O1 2.232(4) . ?
In1 N1 2.383(4) . ?
In1 N2 2.591(4) . ?
In1 O1 2.657(3) 2_666 ?
O1 C3 1.290(6) . ?
O2 N3 1.243(6) . ?
O3 N3 1.235(6) . ?
N1 C9 1.281(7) . ?
N1 C8 1.402(7) . ?
N2 C14 1.329(7) . ?
N2 C10 1.358(6) . ?
N3 C6 1.440(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.416(8) . ?
C3 C8 1.438(7) . ?
C4 C5 1.358(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(8) . ?
C7 C8 1.385(7) . ?
C7 H7 0.9500 . ?
C9 C10 1.448(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.394(7) . ?
C11 C12 1.390(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.387(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
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
In1 O1 C3 C4 179.8(3) . . . . ?
In1 O1 C3 C4 -1.3(6) 2_666 . . . ?
In1 O1 C3 C8 0.1(6) . . . . ?
In1 O1 C3 C8 179.0(3) 2_666 . . . ?
O1 C3 C4 C5 -177.3(4) . . . . ?
C8 C3 C4 C5 2.4(7) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C4 C5 C6 C7 -1.2(7) . . . . ?
C4 C5 C6 N3 176.5(4) . . . . ?
O3 N3 C6 C7 171.3(4) . . . . ?
O2 N3 C6 C7 -8.1(7) . . . . ?
O3 N3 C6 C5 -6.5(7) . . . . ?
O2 N3 C6 C5 174.1(4) . . . . ?
C5 C6 C7 C8 1.6(7) . . . . ?
N3 C6 C7 C8 -176.0(4) . . . . ?
C6 C7 C8 N1 178.1(4) . . . . ?
C6 C7 C8 C3 0.0(7) . . . . ?
C9 N1 C8 C7 4.3(7) . . . . ?
In1 N1 C8 C7 -177.6(4) . . . . ?
C9 N1 C8 C3 -177.4(4) . . . . ?
In1 N1 C8 C3 0.7(5) . . . . ?
O1 C3 C8 C7 177.8(4) . . . . ?
C4 C3 C8 C7 -1.9(7) . . . . ?
O1 C3 C8 N1 -0.5(6) . . . . ?
C4 C3 C8 N1 179.8(4) . . . . ?
C8 N1 C9 C10 179.9(4) . . . . ?
In1 N1 C9 C10 2.0(6) . . . . ?
C14 N2 C10 C11 0.3(7) . . . . ?
In1 N2 C10 C11 -178.9(3) . . . . ?
C14 N2 C10 C9 -179.8(4) . . . . ?
In1 N2 C10 C9 1.1(5) . . . . ?
N1 C9 C10 N2 -2.0(7) . . . . ?
N1 C9 C10 C11 177.9(4) . . . . ?
N2 C10 C11 C12 -0.2(7) . . . . ?
C9 C10 C11 C12 179.8(4) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C10 N2 C14 C13 0.1(7) . . . . ?
In1 N2 C14 C13 179.2(3) . . . . ?
C12 C13 C14 N2 -0.6(7) . . . . ?
