#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:11:43 +0300 (Fri, 05 May 2023) $
#$Revision: 283293 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/18/7711881.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_7711881
loop_
_publ_author_name
'Jiang, Ming'
'Zhang, Juzheng'
'Xu, Shihang'
'Li, Yanping'
'Li, Wenjuan'
'Liang, Hong'
'Yang, Feng'
_publ_section_title
;
 Designing a multitarget In(III) compound to overcome the resistance of
 lung cancer cells to cisplatin.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              269
_journal_page_last               280
_journal_paper_doi               10.1039/d2dt03374g
_journal_volume                  52
_journal_year                    2023
_chemical_formula_moiety         'C14 H13 Cl2 In N4 S'
_chemical_formula_sum            'C14 H13 Cl2 In N4 S'
_chemical_formula_weight         455.06
_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
_audit_creation_date             2022-11-09
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2022-11-13 deposited with the CCDC.	2022-12-02 downloaded from the CCDC.
;
_cell_angle_alpha                103.089(4)
_cell_angle_beta                 97.971(4)
_cell_angle_gamma                94.566(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4956(3)
_cell_length_b                   8.4579(4)
_cell_length_c                   13.7053(8)
_cell_measurement_reflns_used    2758
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      24.6470
_cell_measurement_theta_min      3.7610
_cell_volume                     832.56(7)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296.15
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9784
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  38.00   1.00    5.00    --   17.61 -57.00  30.00   89
  2  ω    -19.00  31.00   1.00    5.00    --   17.61  90.00  65.00   50
  3  ω     -4.00  86.00   1.00    5.00    --   17.61  57.00 -30.00   90
  4  ω    -40.00  49.00   1.00    5.00    --  -19.88  57.00 -90.00   89
  5  ω    -89.00   2.00   1.00    5.00    --  -19.88 -57.00  60.00   91
  6  ω    -89.00   2.00   1.00    5.00    --  -19.88 -57.00 150.00   91
  7  ω    -20.00  60.00   1.00    5.00    --   17.61 -99.00 -30.00   80
  8  ω    -51.00  38.00   1.00    5.00    --   17.61 -57.00-180.00   89
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0269859000
_diffrn_orient_matrix_UB_12      0.0087697000
_diffrn_orient_matrix_UB_13      0.0483652000
_diffrn_orient_matrix_UB_21      0.0106406000
_diffrn_orient_matrix_UB_22      0.0861764000
_diffrn_orient_matrix_UB_23      0.0073113000
_diffrn_orient_matrix_UB_31      -0.0917131000
_diffrn_orient_matrix_UB_32      -0.0030442000
_diffrn_orient_matrix_UB_33      -0.0224964000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9761
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.377
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    1.865
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.74388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'dull yellowish yellow'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             448
_exptl_crystal_preparation       'heated 343k'
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2918
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0305
_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)+(0.0288P)²+0.1341P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0696
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2459
_reflns_number_total             2918
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt03374g2.cif
_cod_data_source_block           c3
_cod_depositor_comments
'Adding full bibliography for 7711878--7711882.cif.'
_cod_database_code               7711881
_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   0.821
_shelx_estimated_absorpt_t_min   0.695
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 N4(H4), C00D(H00D), C00E(H00E), C00G(H00G), C00H(H00H), C00I(H00I),
 C00J(H00J), C00K(H00K), C00L(H00L), C00M(H00M)
2.b Idealised Me refined as rotating group:
 C00F(H00A,H00B,H00C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.359
_oxdiff_exptl_absorpt_empirical_full_min 0.794
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 0.74522(4) 0.30724(3) 0.73977(2) 0.03946(11) Uani 1 1 d . . . . .
Cl1 Cl 0.92196(16) 0.25039(14) 0.88286(8) 0.0621(3) Uani 1 1 d . . . . .
S1 S 0.88124(17) 0.14552(14) 0.60161(9) 0.0601(3) Uani 1 1 d . . . . .
Cl2 Cl 0.44687(15) 0.18106(14) 0.72956(13) 0.0808(4) Uani 1 1 d . . . . .
N3 N 0.7653(4) 0.4061(3) 0.5312(2) 0.0359(7) Uani 1 1 d . . . . .
N2 N 0.7386(4) 0.4644(3) 0.6290(2) 0.0334(7) Uani 1 1 d . . . . .
N1 N 0.6965(4) 0.5608(4) 0.8205(2) 0.0399(8) Uani 1 1 d . . . . .
N4 N 0.8505(4) 0.1914(4) 0.4186(2) 0.0424(8) Uani 1 1 d . . . . .
H4 H 0.877797 0.093005 0.411267 0.051 Uiso 1 1 calc R U . . .
C009 C 0.6933(4) 0.6109(4) 0.6545(3) 0.0344(9) Uani 1 1 d . . . . .
C00A C 0.8238(5) 0.2625(4) 0.5138(3) 0.0360(9) Uani 1 1 d . . . . .
C00B C 0.6715(5) 0.6669(4) 0.7618(3) 0.0376(9) Uani 1 1 d . . . . .
C00C C 0.8420(4) 0.2487(4) 0.3296(3) 0.0354(9) Uani 1 1 d . . . . .
C00D C 0.8052(5) 0.4048(5) 0.3231(3) 0.0425(10) Uani 1 1 d . . . . .
H00D H 0.779500 0.479052 0.379238 0.051 Uiso 1 1 calc R U . . .
C00E C 0.8786(5) 0.1402(5) 0.2440(3) 0.0413(9) Uani 1 1 d . . . . .
H00E H 0.902113 0.035145 0.247503 0.050 Uiso 1 1 calc R U . . .
C00F C 0.6694(5) 0.7181(5) 0.5830(3) 0.0494(11) Uani 1 1 d . . . . .
H00A H 0.744050 0.689247 0.531649 0.074 Uiso 1 1 calc R U . . .
H00B H 0.704088 0.829928 0.619295 0.074 Uiso 1 1 calc R U . . .
H00C H 0.544563 0.704543 0.551767 0.074 Uiso 1 1 calc R U . . .
C00G C 0.6322(5) 0.8234(5) 0.8026(3) 0.0500(11) Uani 1 1 d . . . . .
H00G H 0.611839 0.896116 0.761654 0.060 Uiso 1 1 calc R U . . .
C00H C 0.6852(5) 0.6063(5) 0.9190(3) 0.0527(11) Uani 1 1 d . . . . .
H00H H 0.701957 0.531182 0.958719 0.063 Uiso 1 1 calc R U . . .
C00I C 0.8802(5) 0.1864(5) 0.1547(3) 0.0510(11) Uani 1 1 d . . . . .
H00I H 0.904728 0.112733 0.097933 0.061 Uiso 1 1 calc R U . . .
C00J C 0.8458(5) 0.3414(6) 0.1484(3) 0.0534(11) Uani 1 1 d . . . . .
H00J H 0.848560 0.373434 0.087977 0.064 Uiso 1 1 calc R U . . .
C00K C 0.8075(5) 0.4479(5) 0.2319(3) 0.0485(10) Uani 1 1 d . . . . .
H00K H 0.782231 0.552016 0.227118 0.058 Uiso 1 1 calc R U . . .
C00L C 0.6238(6) 0.8694(5) 0.9046(4) 0.0579(13) Uani 1 1 d . . . . .
H00L H 0.600560 0.974798 0.933396 0.070 Uiso 1 1 calc R U . . .
C00M C 0.6496(6) 0.7601(6) 0.9636(4) 0.0610(13) Uani 1 1 d . . . . .
H00M H 0.643089 0.789501 1.032560 0.073 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'
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'
N N 0.0061 0.0033 '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
Cl1 In1 S1 100.33(4) . . ?
Cl2 In1 Cl1 106.54(5) . . ?
Cl2 In1 S1 107.73(5) . . ?
N2 In1 Cl1 144.03(8) . . ?
N2 In1 S1 77.47(7) . . ?
N2 In1 Cl2 108.27(8) . . ?
N2 In1 N1 71.89(11) . . ?
N1 In1 Cl1 95.55(9) . . ?
N1 In1 S1 145.64(9) . . ?
N1 In1 Cl2 96.47(8) . . ?
C00A S1 In1 96.20(12) . . ?
C00A N3 N2 114.3(3) . . ?
N3 N2 In1 121.9(2) . . ?
C009 N2 In1 119.5(2) . . ?
C009 N2 N3 118.3(3) . . ?
C00B N1 In1 115.6(2) . . ?
C00H N1 In1 124.4(3) . . ?
C00H N1 C00B 119.9(3) . . ?
C00A N4 H4 114.0 . . ?
C00A N4 C00C 132.0(3) . . ?
C00C N4 H4 114.0 . . ?
N2 C009 C00B 115.2(3) . . ?
N2 C009 C00F 123.1(3) . . ?
C00B C009 C00F 121.6(3) . . ?
N3 C00A S1 127.6(3) . . ?
N3 C00A N4 119.2(3) . . ?
N4 C00A S1 113.2(3) . . ?
N1 C00B C009 117.1(3) . . ?
N1 C00B C00G 120.4(4) . . ?
C00G C00B C009 122.5(4) . . ?
C00D C00C N4 124.6(3) . . ?
C00D C00C C00E 119.1(4) . . ?
C00E C00C N4 116.2(3) . . ?
C00C C00D H00D 120.6 . . ?
C00K C00D C00C 118.9(4) . . ?
C00K C00D H00D 120.6 . . ?
C00C C00E H00E 119.7 . . ?
C00I C00E C00C 120.7(4) . . ?
C00I C00E H00E 119.7 . . ?
C009 C00F H00A 109.5 . . ?
C009 C00F H00B 109.5 . . ?
C009 C00F H00C 109.5 . . ?
H00A C00F H00B 109.5 . . ?
H00A C00F H00C 109.5 . . ?
H00B C00F H00C 109.5 . . ?
C00B C00G H00G 120.5 . . ?
C00L C00G C00B 119.1(4) . . ?
C00L C00G H00G 120.5 . . ?
N1 C00H H00H 119.0 . . ?
N1 C00H C00M 122.1(4) . . ?
C00M C00H H00H 119.0 . . ?
C00E C00I H00I 119.9 . . ?
C00E C00I C00J 120.3(4) . . ?
C00J C00I H00I 119.9 . . ?
C00I C00J H00J 120.3 . . ?
C00K C00J C00I 119.3(4) . . ?
C00K C00J H00J 120.3 . . ?
C00D C00K H00K 119.1 . . ?
C00J C00K C00D 121.7(4) . . ?
C00J C00K H00K 119.1 . . ?
C00G C00L H00L 120.0 . . ?
C00M C00L C00G 119.9(4) . . ?
C00M C00L H00L 120.0 . . ?
C00H C00M H00M 120.7 . . ?
C00L C00M C00H 118.6(4) . . ?
C00L C00M H00M 120.7 . . ?
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 Cl1 2.3749(11) . ?
In1 S1 2.4657(10) . ?
In1 Cl2 2.3718(12) . ?
In1 N2 2.232(3) . ?
In1 N1 2.263(3) . ?
S1 C00A 1.754(4) . ?
N3 N2 1.368(4) . ?
N3 C00A 1.306(4) . ?
N2 C009 1.295(4) . ?
N1 C00B 1.342(5) . ?
N1 C00H 1.334(5) . ?
N4 H4 0.8600 . ?
N4 C00A 1.357(5) . ?
N4 C00C 1.406(5) . ?
C009 C00B 1.475(5) . ?
C009 C00F 1.481(5) . ?
C00B C00G 1.387(5) . ?
C00C C00D 1.390(5) . ?
C00C C00E 1.391(5) . ?
C00D H00D 0.9300 . ?
C00D C00K 1.381(5) . ?
C00E H00E 0.9300 . ?
C00E C00I 1.368(6) . ?
C00F H00A 0.9600 . ?
C00F H00B 0.9600 . ?
C00F H00C 0.9600 . ?
C00G H00G 0.9300 . ?
C00G C00L 1.375(6) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.370(5) . ?
C00I H00I 0.9300 . ?
C00I C00J 1.375(6) . ?
C00J H00J 0.9300 . ?
C00J C00K 1.367(5) . ?
C00K H00K 0.9300 . ?
C00L H00L 0.9300 . ?
C00L C00M 1.368(6) . ?
C00M H00M 0.9300 . ?
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 S1 C00A N3 12.9(3) . . . . ?
In1 S1 C00A N4 -169.0(2) . . . . ?
In1 N2 C009 C00B 7.3(4) . . . . ?
In1 N2 C009 C00F -174.4(3) . . . . ?
In1 N1 C00B C009 -4.8(4) . . . . ?
In1 N1 C00B C00G 177.0(3) . . . . ?
In1 N1 C00H C00M -177.8(3) . . . . ?
N3 N2 C009 C00B -178.5(3) . . . . ?
N3 N2 C009 C00F -0.1(5) . . . . ?
N2 N3 C00A S1 -3.6(5) . . . . ?
N2 N3 C00A N4 178.4(3) . . . . ?
N2 C009 C00B N1 -1.4(5) . . . . ?
N2 C009 C00B C00G 176.7(3) . . . . ?
N1 C00B C00G C00L 1.6(6) . . . . ?
N1 C00H C00M C00L 0.5(7) . . . . ?
N4 C00C C00D C00K 177.6(3) . . . . ?
N4 C00C C00E C00I -177.6(3) . . . . ?
C009 C00B C00G C00L -176.5(3) . . . . ?
C00A N3 N2 In1 -10.8(4) . . . . ?
C00A N3 N2 C009 175.1(3) . . . . ?
C00A N4 C00C C00D 1.7(6) . . . . ?
C00A N4 C00C C00E 179.9(4) . . . . ?
C00B N1 C00H C00M -0.4(6) . . . . ?
C00B C00G C00L C00M -1.6(6) . . . . ?
C00C N4 C00A S1 -171.9(3) . . . . ?
C00C N4 C00A N3 6.3(6) . . . . ?
C00C C00D C00K C00J -0.4(6) . . . . ?
C00C C00E C00I C00J 0.1(6) . . . . ?
C00D C00C C00E C00I 0.7(5) . . . . ?
C00E C00C C00D C00K -0.5(5) . . . . ?
C00E C00I C00J C00K -0.9(6) . . . . ?
C00F C009 C00B N1 -179.8(3) . . . . ?
C00F C009 C00B C00G -1.6(5) . . . . ?
C00G C00L C00M C00H 0.6(7) . . . . ?
C00H N1 C00B C009 177.6(3) . . . . ?
C00H N1 C00B C00G -0.6(5) . . . . ?
C00I C00J C00K C00D 1.1(6) . . . . ?
