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#$Date: 2025-07-06 20:04:39 +0300 (Sun, 06 Jul 2025) $
#$Revision: 300967 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/79/7717989.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_7717989
loop_
_publ_author_name
'Chen, Xiao'
'Zhang, Qinguo'
'Kaswer, Ashley'
'Kim, Hyunjeong'
'Ahmed, Maisha'
'Neary, Michelle C.'
'Cheng, Shu-Yuan'
'Zhang, Guoqi'
'Rauceo, Jason M.'
_publ_section_title
;
 Indium(III)-terpyridine complexes: synthesis, structures and remarkable
 antifungal and anticancer activities.
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              4656
_journal_page_last               4663
_journal_paper_doi               10.1039/d4dt03492a
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C15 H10 Cl4 In N3, C H4 O'
_chemical_formula_sum            'C16 H14 Cl4 In N3 O'
_chemical_formula_weight         520.92
_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   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2025-02-03 deposited with the CCDC.	2025-02-10 downloaded from the CCDC.
;
_cell_angle_alpha                104.902(2)
_cell_angle_beta                 92.935(2)
_cell_angle_gamma                93.306(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6481(5)
_cell_length_b                   10.2867(6)
_cell_length_c                   10.9814(6)
_cell_measurement_reflns_used    9707
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      44.17
_cell_measurement_theta_min      2.36
_cell_volume                     940.27(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX4'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 with PHOTON III detector'
_diffrn_measurement_method       'φ and ω shutterless scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0422
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            72062
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         44.251
_diffrn_reflns_theta_min         1.924
_exptl_absorpt_coefficient_mu    1.835
_exptl_absorpt_correction_T_max  0.7487
_exptl_absorpt_correction_T_min  0.5303
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.840
_exptl_crystal_description       block
_exptl_crystal_F_000             512
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.420
_exptl_crystal_size_min          0.050
_refine_diff_density_max         2.737
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         14805
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0347
_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)+(0.0451P)²+0.4164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0865
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12894
_reflns_number_total             14805
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt03492a2.cif
_cod_data_source_block           gz1667-1
_cod_depositor_comments
'Adding full bibliography for 7717989--7717991.cif.'
_cod_database_code               7717989
_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   0.467
_shelx_estimated_absorpt_t_max   0.914
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 0.30556(2) 0.66115(2) 0.24436(2) 0.01536(2) Uani 1 1 d . . . . .
Cl1 Cl 0.20854(4) 0.87573(3) 0.21631(3) 0.02258(5) Uani 1 1 d . . . . .
Cl2 Cl 0.27689(5) 0.54835(5) 0.02590(4) 0.03449(8) Uani 1 1 d . . . . .
Cl3 Cl 0.40912(3) 0.45963(3) 0.30201(3) 0.02194(5) Uani 1 1 d . . . . .
Cl4 Cl 0.38866(6) 0.88455(5) 0.87309(3) 0.03336(8) Uani 1 1 d . . . . .
N1 N 0.07791(11) 0.61607(10) 0.32257(10) 0.01647(14) Uani 1 1 d . . . . .
N2 N 0.32789(10) 0.75582(10) 0.45496(9) 0.01436(12) Uani 1 1 d . . . . .
N3 N 0.54641(11) 0.76914(10) 0.29677(10) 0.01614(14) Uani 1 1 d . . . . .
C11 C -0.04391(13) 0.54739(13) 0.24910(13) 0.01929(18) Uani 1 1 d . . . . .
H11A H -0.033005 0.512695 0.161284 0.023 Uiso 1 1 calc R U . . .
C12 C -0.18543(13) 0.52528(13) 0.29708(14) 0.02081(19) Uani 1 1 d . . . . .
H12A H -0.270526 0.476619 0.243232 0.025 Uiso 1 1 calc R U . . .
C13 C -0.19981(13) 0.57570(13) 0.42509(14) 0.02054(19) Uani 1 1 d . . . . .
H13A H -0.295329 0.561850 0.460582 0.025 Uiso 1 1 calc R U . . .
C14 C -0.07261(13) 0.64727(13) 0.50194(13) 0.01929(17) Uani 1 1 d . . . . .
H14A H -0.080759 0.682850 0.590024 0.023 Uiso 1 1 calc R U . . .
C15 C 0.06575(12) 0.66557(11) 0.44762(11) 0.01591(15) Uani 1 1 d . . . . .
C21 C 0.20832(12) 0.73673(11) 0.52234(11) 0.01579(15) Uani 1 1 d . . . . .
C22 C 0.22197(15) 0.77844(12) 0.65365(12) 0.01922(17) Uani 1 1 d . . . . .
H22A H 0.136694 0.767461 0.702202 0.023 Uiso 1 1 calc R U . . .
C23 C 0.36536(16) 0.83683(13) 0.71109(12) 0.02047(18) Uani 1 1 d . . . . .
C24 C 0.48992(15) 0.85665(12) 0.64056(12) 0.01927(17) Uani 1 1 d . . . . .
H24A H 0.587505 0.897032 0.680076 0.023 Uiso 1 1 calc R U . . .
C25 C 0.46496(12) 0.81460(11) 0.50952(11) 0.01534(14) Uani 1 1 d . . . . .
C31 C 0.64852(13) 0.77611(13) 0.21108(12) 0.01970(18) Uani 1 1 d . . . . .
H31A H 0.620758 0.733124 0.124657 0.024 Uiso 1 1 calc R U . . .
C32 C 0.79420(14) 0.84431(14) 0.24444(14) 0.0220(2) Uani 1 1 d . . . . .
H32A H 0.865503 0.847483 0.182093 0.026 Uiso 1 1 calc R U . . .
C33 C 0.83306(14) 0.90746(13) 0.37039(14) 0.0215(2) Uani 1 1 d . . . . .
H33A H 0.931699 0.955191 0.395410 0.026 Uiso 1 1 calc R U . . .
C34 C 0.72743(13) 0.90092(12) 0.46030(13) 0.01895(17) Uani 1 1 d . . . . .
H34A H 0.752217 0.944375 0.547057 0.023 Uiso 1 1 calc R U . . .
C35 C 0.58429(12) 0.82911(11) 0.42016(11) 0.01523(14) Uani 1 1 d . . . . .
O1 O -0.1161(2) 0.7509(2) 0.79189(16) 0.0569(6) Uani 1 1 d . . . . .
H1 H -0.207(5) 0.694(4) 0.790(4) 0.075(12) Uiso 1 1 d . . . . .
C41 C -0.0958(5) 0.8126(4) 0.9206(2) 0.0728(10) Uani 1 1 d . . . . .
H41A H 0.005511 0.863752 0.939565 0.109 Uiso 1 1 calc R U . . .
H41B H -0.100685 0.743601 0.967701 0.109 Uiso 1 1 calc R U . . .
H41C H -0.178060 0.873895 0.945279 0.109 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 0.0033 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
N1 In1 N2 72.26(3) . . ?
N1 In1 N3 143.79(4) . . ?
N2 In1 N3 71.55(3) . . ?
N1 In1 Cl2 105.50(3) . . ?
N2 In1 Cl2 176.31(3) . . ?
N3 In1 Cl2 110.70(3) . . ?
N1 In1 Cl1 89.25(3) . . ?
N2 In1 Cl1 88.33(3) . . ?
N3 In1 Cl1 88.64(3) . . ?
Cl2 In1 Cl1 94.615(15) . . ?
N1 In1 Cl3 89.11(3) . . ?
N2 In1 Cl3 84.42(3) . . ?
N3 In1 Cl3 88.49(3) . . ?
Cl2 In1 Cl3 92.659(15) . . ?
Cl1 In1 Cl3 172.719(12) . . ?
C11 N1 C15 120.09(10) . . ?
C11 N1 In1 122.50(8) . . ?
C15 N1 In1 117.37(7) . . ?
C21 N2 C25 122.11(10) . . ?
C21 N2 In1 118.21(7) . . ?
C25 N2 In1 119.19(7) . . ?
C31 N3 C35 119.76(10) . . ?
C31 N3 In1 122.75(8) . . ?
C35 N3 In1 117.49(7) . . ?
N1 C11 C12 122.13(12) . . ?
N1 C11 H11A 118.9 . . ?
C12 C11 H11A 118.9 . . ?
C13 C12 C11 118.45(11) . . ?
C13 C12 H12A 120.8 . . ?
C11 C12 H12A 120.8 . . ?
C12 C13 C14 119.47(11) . . ?
C12 C13 H13A 120.3 . . ?
C14 C13 H13A 120.3 . . ?
C15 C14 C13 119.04(12) . . ?
C15 C14 H14A 120.5 . . ?
C13 C14 H14A 120.5 . . ?
N1 C15 C14 120.81(11) . . ?
N1 C15 C21 116.34(9) . . ?
C14 C15 C21 122.83(11) . . ?
N2 C21 C22 120.76(10) . . ?
N2 C21 C15 115.48(10) . . ?
C22 C21 C15 123.73(10) . . ?
C23 C22 C21 117.41(11) . . ?
C23 C22 H22A 121.3 . . ?
C21 C22 H22A 121.3 . . ?
C22 C23 C24 121.69(11) . . ?
C22 C23 Cl4 118.80(10) . . ?
C24 C23 Cl4 119.52(10) . . ?
C25 C24 C23 117.05(11) . . ?
C25 C24 H24A 121.5 . . ?
C23 C24 H24A 121.5 . . ?
N2 C25 C24 120.94(10) . . ?
N2 C25 C35 114.89(10) . . ?
C24 C25 C35 124.16(10) . . ?
N3 C31 C32 122.03(12) . . ?
N3 C31 H31A 119.0 . . ?
C32 C31 H31A 119.0 . . ?
C33 C32 C31 118.55(12) . . ?
C33 C32 H32A 120.7 . . ?
C31 C32 H32A 120.7 . . ?
C32 C33 C34 119.84(11) . . ?
C32 C33 H33A 120.1 . . ?
C34 C33 H33A 120.1 . . ?
C33 C34 C35 118.45(12) . . ?
C33 C34 H34A 120.8 . . ?
C35 C34 H34A 120.8 . . ?
N3 C35 C34 121.35(11) . . ?
N3 C35 C25 116.31(9) . . ?
C34 C35 C25 122.34(10) . . ?
C41 O1 H1 100(3) . . ?
O1 C41 H41A 109.5 . . ?
O1 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O1 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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 N1 2.2586(10) . ?
In1 N2 2.2602(10) . ?
In1 N3 2.2771(9) . ?
In1 Cl2 2.3743(4) . ?
In1 Cl1 2.4915(3) . ?
In1 Cl3 2.5161(3) . ?
Cl4 C23 1.7172(13) . ?
N1 C11 1.3393(15) . ?
N1 C15 1.3481(16) . ?
N2 C21 1.3360(14) . ?
N2 C25 1.3371(14) . ?
N3 C31 1.3353(16) . ?
N3 C35 1.3509(15) . ?
C11 C12 1.3866(17) . ?
C11 H11A 0.9500 . ?
C12 C13 1.382(2) . ?
C12 H12A 0.9500 . ?
C13 C14 1.3987(18) . ?
C13 H13A 0.9500 . ?
C14 C15 1.3884(16) . ?
C14 H14A 0.9500 . ?
C15 C21 1.4875(16) . ?
C21 C22 1.3913(17) . ?
C22 C23 1.3912(18) . ?
C22 H22A 0.9500 . ?
C23 C24 1.3940(19) . ?
C24 C25 1.3934(17) . ?
C24 H24A 0.9500 . ?
C25 C35 1.4871(16) . ?
C31 C32 1.3900(17) . ?
C31 H31A 0.9500 . ?
C32 C33 1.383(2) . ?
C32 H32A 0.9500 . ?
C33 C34 1.3904(19) . ?
C33 H33A 0.9500 . ?
C34 C35 1.3941(15) . ?
C34 H34A 0.9500 . ?
O1 C41 1.390(3) . ?
O1 H1 0.94(4) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O1 H1 Cl3 0.94(4) 2.30(4) 3.1820(17) 156(4) 2_566 yes
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
C15 N1 C11 C12 0.44(18) . . . . ?
In1 N1 C11 C12 -177.09(9) . . . . ?
N1 C11 C12 C13 -0.28(19) . . . . ?
C11 C12 C13 C14 0.18(18) . . . . ?
C12 C13 C14 C15 -0.24(18) . . . . ?
C11 N1 C15 C14 -0.50(17) . . . . ?
In1 N1 C15 C14 177.15(8) . . . . ?
C11 N1 C15 C21 178.15(10) . . . . ?
In1 N1 C15 C21 -4.19(12) . . . . ?
C13 C14 C15 N1 0.40(17) . . . . ?
C13 C14 C15 C21 -178.16(10) . . . . ?
C25 N2 C21 C22 0.29(17) . . . . ?
In1 N2 C21 C22 172.20(8) . . . . ?
C25 N2 C21 C15 -177.91(10) . . . . ?
In1 N2 C21 C15 -6.00(12) . . . . ?
N1 C15 C21 N2 6.72(14) . . . . ?
C14 C15 C21 N2 -174.66(10) . . . . ?
N1 C15 C21 C22 -171.42(11) . . . . ?
C14 C15 C21 C22 7.20(17) . . . . ?
N2 C21 C22 C23 -1.73(17) . . . . ?
C15 C21 C22 C23 176.32(11) . . . . ?
C21 C22 C23 C24 1.75(19) . . . . ?
C21 C22 C23 Cl4 -177.89(9) . . . . ?
C22 C23 C24 C25 -0.37(18) . . . . ?
Cl4 C23 C24 C25 179.27(9) . . . . ?
C21 N2 C25 C24 1.20(17) . . . . ?
In1 N2 C25 C24 -170.63(8) . . . . ?
C21 N2 C25 C35 -179.31(10) . . . . ?
In1 N2 C25 C35 8.86(12) . . . . ?
C23 C24 C25 N2 -1.13(17) . . . . ?
C23 C24 C25 C35 179.43(11) . . . . ?
C35 N3 C31 C32 -0.34(18) . . . . ?
In1 N3 C31 C32 178.94(10) . . . . ?
N3 C31 C32 C33 -0.5(2) . . . . ?
C31 C32 C33 C34 0.4(2) . . . . ?
C32 C33 C34 C35 0.48(18) . . . . ?
C31 N3 C35 C34 1.27(17) . . . . ?
In1 N3 C35 C34 -178.04(8) . . . . ?
C31 N3 C35 C25 -179.02(10) . . . . ?
In1 N3 C35 C25 1.67(12) . . . . ?
C33 C34 C35 N3 -1.34(17) . . . . ?
C33 C34 C35 C25 178.97(11) . . . . ?
N2 C25 C35 N3 -6.83(14) . . . . ?
C24 C25 C35 N3 172.65(11) . . . . ?
N2 C25 C35 C34 172.88(10) . . . . ?
C24 C25 C35 C34 -7.65(17) . . . . ?
