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#$Date: 2023-10-31 01:55:06 +0200 (Tue, 31 Oct 2023) $
#$Revision: 287169 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/43/7714347.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_7714347
loop_
_publ_author_name
'Kumar, Krishna'
'Sahani, Raj Kumar'
'Garai, Somenath'
'Bhattacharya, Subrato'
_publ_section_title
;
 Synthesis and Structural Features of Indium(III)
 furan-2-thiocarboxylates: Efficient Catalytic Activity Toward
 Multicomponent Reactions via Knoevenagel Condensation
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D3DT02681G
_journal_year                    2023
_chemical_formula_sum            'C16 H13 N3 O4'
_chemical_formula_weight         311.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-10-10 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.751(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   13.8640(3)
_cell_length_b                   11.0917(3)
_cell_length_c                   20.7199(5)
_cell_measurement_reflns_used    7012
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      67.9150
_cell_measurement_theta_min      4.5590
_cell_volume                     2979.52(14)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.774
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_unetI/netI     0.0374
_diffrn_reflns_Laue_measured_fraction_full 0.960
_diffrn_reflns_Laue_measured_fraction_max 0.774
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            8750
_diffrn_reflns_point_group_measured_fraction_full 0.960
_diffrn_reflns_point_group_measured_fraction_max 0.774
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         87.552
_diffrn_reflns_theta_min         4.564
_exptl_absorpt_coefficient_mu    0.854
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_description       needle
_exptl_crystal_F_000             1296
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2633
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0576
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0977P)²+1.9095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1653
_refine_ls_wR_factor_ref         0.1783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2243
_reflns_number_total             2633
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02681g2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7714347
_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.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -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
O001 O 0.45007(11) 0.99266(13) 0.40206(8) 0.0556(4) Uani 1 1 d . . . . .
O002 O 0.70635(13) 0.70634(16) 0.41186(10) 0.0747(5) Uani 1 1 d . . . . .
N003 N 0.32427(15) 0.97415(18) 0.44572(10) 0.0615(5) Uani 1 1 d . . . . .
C004 C 0.47944(14) 0.63934(18) 0.37750(10) 0.0447(5) Uani 1 1 d . . . . .
C005 C 0.39999(15) 0.91607(19) 0.43167(10) 0.0476(5) Uani 1 1 d . . . . .
C006 C 0.42829(15) 0.79937(19) 0.44468(10) 0.0477(5) Uani 1 1 d . . . . .
C007 C 0.53605(16) 0.95153(19) 0.39029(11) 0.0503(5) Uani 1 1 d . . . . .
N008 N 0.32663(17) 0.6574(2) 0.49432(13) 0.0771(7) Uani 1 1 d . . . . .
C009 C 0.51270(17) 0.52382(19) 0.39746(11) 0.0561(5) Uani 1 1 d . . . . .
H009 H 0.560931 0.510473 0.441342 0.067 Uiso 1 1 calc R U . . .
C00A C 0.57065(15) 0.83892(18) 0.40294(10) 0.0474(5) Uani 1 1 d . . . . .
C00B C 0.51648(14) 0.74280(17) 0.42850(10) 0.0454(5) Uani 1 1 d . . . . .
H00B H 0.565703 0.710178 0.471530 0.054 Uiso 1 1 calc R U . . .
C00D C 0.37140(16) 0.7231(2) 0.47235(11) 0.0540(5) Uani 1 1 d . . . . .
C00E C 0.40924(17) 0.6584(2) 0.31120(12) 0.0594(6) Uani 1 1 d . . . . .
H00E H 0.386855 0.736241 0.296794 0.071 Uiso 1 1 calc R U . . .
C00F C 0.40597(16) 0.4491(2) 0.28902(11) 0.0561(5) Uani 1 1 d . . . . .
C00G C 0.66997(17) 0.8066(2) 0.39698(13) 0.0586(6) Uani 1 1 d . . . . .
C00H C 0.47591(18) 0.4275(2) 0.35367(13) 0.0635(6) Uani 1 1 d . . . . .
H00H H 0.498129 0.349517 0.367745 0.076 Uiso 1 1 calc R U . . .
C00I C 0.37255(18) 0.5630(2) 0.26664(12) 0.0649(6) Uani 1 1 d . . . . .
H00I H 0.325919 0.575795 0.222170 0.078 Uiso 1 1 calc R U . . .
C00J C 0.5835(2) 1.0495(2) 0.36241(15) 0.0660(6) Uani 1 1 d . . . . .
H00A H 0.621111 1.103875 0.399452 0.079 Uiso 1 1 calc R U . . .
H00C H 0.529719 1.095330 0.328259 0.079 Uiso 1 1 calc R U . . .
N1 N 0.3638(2) 0.3450(3) 0.24382(19) 0.0779(7) Uani 1 1 d . . . . .
O1A O 0.302(4) 0.363(3) 0.1960(18) 0.135(14) Uani 0.3333 1 d . . P A 2
O2A O 0.3769(18) 0.2412(16) 0.2655(12) 0.140(10) Uani 0.3333 1 d . . P A 2
C00L C 0.7267(2) 0.9043(3) 0.3754(2) 0.0920(10) Uani 1 1 d . . . . .
H00D H 0.767602 0.868429 0.350864 0.110 Uiso 1 1 calc R U . . .
H00F H 0.773735 0.943624 0.416241 0.110 Uiso 1 1 calc R U . . .
C00N C 0.6560(3) 0.9978(3) 0.3298(2) 0.0926(10) Uani 1 1 d . . . . .
H00G H 0.616182 0.961416 0.285798 0.111 Uiso 1 1 calc R U . . .
H00J H 0.697040 1.062302 0.321024 0.111 Uiso 1 1 calc R U . . .
O2C O 0.4183(7) 0.2667(7) 0.2500(6) 0.084(3) Uani 0.3333 1 d . . P A 3
O1C O 0.2818(19) 0.362(3) 0.192(2) 0.144(12) Uani 0.3333 1 d . . P A 3
O2B O 0.3712(11) 0.2374(17) 0.2789(11) 0.097(5) Uani 0.3333 1 d . . P A 1
O1B O 0.3191(18) 0.355(2) 0.1816(13) 0.091(5) Uani 0.3333 1 d . . P A 1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
C005 O001 C007 118.77(15) . . ?
C009 C004 C00E 118.8(2) . . ?
C009 C004 C00B 119.97(17) . . ?
C00E C004 C00B 121.18(18) . . ?
N003 C005 C006 127.42(19) . . ?
N003 C005 O001 110.90(18) . . ?
C006 C005 O001 121.67(17) . . ?
C005 C006 C00D 119.42(18) . . ?
C005 C006 C00B 123.57(18) . . ?
C00D C006 C00B 116.97(17) . . ?
C00A C007 O001 123.42(19) . . ?
C00A C007 C00J 125.7(2) . . ?
O001 C007 C00J 110.87(18) . . ?
C004 C009 C00H 121.2(2) . . ?
C004 C009 H009 119.4 . . ?
C00H C009 H009 119.4 . . ?
C007 C00A C00G 119.7(2) . . ?
C007 C00A C00B 122.99(18) . . ?
C00G C00A C00B 117.14(17) . . ?
C00A C00B C006 109.11(16) . . ?
C00A C00B C004 112.20(16) . . ?
C006 C00B C004 111.49(16) . . ?
C00A C00B H00B 108.0 . . ?
C006 C00B H00B 108.0 . . ?
C004 C00B H00B 108.0 . . ?
N008 C00D C006 177.6(2) . . ?
C00I C00E C004 120.6(2) . . ?
C00I C00E H00E 119.7 . . ?
C004 C00E H00E 119.7 . . ?
C00H C00F C00I 122.0(2) . . ?
C00H C00F N1 118.1(2) . . ?
C00I C00F N1 119.9(2) . . ?
O002 C00G C00A 121.3(2) . . ?
O002 C00G C00L 121.6(2) . . ?
C00A C00G C00L 117.1(2) . . ?
C00F C00H C009 118.6(2) . . ?
C00F C00H H00H 120.7 . . ?
C009 C00H H00H 120.7 . . ?
C00F C00I C00E 118.8(2) . . ?
C00F C00I H00I 120.6 . . ?
C00E C00I H00I 120.6 . . ?
C007 C00J C00N 110.6(2) . . ?
C007 C00J H00A 109.5 . . ?
C00N C00J H00A 109.5 . . ?
C007 C00J H00C 109.5 . . ?
C00N C00J H00C 109.5 . . ?
H00A C00J H00C 108.1 . . ?
O2C N1 O1C 125(2) . . ?
O1A N1 O2A 118.4(16) . . ?
O1B N1 O2B 123.4(15) . . ?
O1A N1 C00F 116.8(17) . . ?
O2C N1 C00F 115.6(5) . . ?
O1C N1 C00F 117.2(17) . . ?
O2A N1 C00F 122.0(9) . . ?
O1B N1 C00F 122.6(13) . . ?
O2B N1 C00F 113.8(7) . . ?
C00G C00L C00N 113.0(2) . . ?
C00G C00L H00D 109.0 . . ?
C00N C00L H00D 109.0 . . ?
C00G C00L H00F 109.0 . . ?
C00N C00L H00F 109.0 . . ?
H00D C00L H00F 107.8 . . ?
C00L C00N C00J 111.6(3) . . ?
C00L C00N H00G 109.3 . . ?
C00J C00N H00G 109.3 . . ?
C00L C00N H00J 109.3 . . ?
C00J C00N H00J 109.3 . . ?
H00G C00N H00J 108.0 . . ?
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
O001 C005 1.372(2) . ?
O001 C007 1.376(3) . ?
O002 C00G 1.215(3) . ?
N003 C005 1.349(3) . ?
C004 C009 1.375(3) . ?
C004 C00E 1.390(3) . ?
C004 C00B 1.521(3) . ?
C005 C006 1.352(3) . ?
C006 C00D 1.410(3) . ?
C006 C00B 1.514(3) . ?
C007 C00A 1.330(3) . ?
C007 C00J 1.489(3) . ?
N008 C00D 1.150(3) . ?
C009 C00H 1.377(3) . ?
C009 H009 0.9300 . ?
C00A C00G 1.470(3) . ?
C00A C00B 1.504(3) . ?
C00B H00B 0.9800 . ?
C00E C00I 1.378(3) . ?
C00E H00E 0.9300 . ?
C00F C00H 1.368(3) . ?
C00F C00I 1.369(3) . ?
C00F N1 1.471(3) . ?
C00G C00L 1.499(3) . ?
C00H H00H 0.9300 . ?
C00I H00I 0.9300 . ?
C00J C00N 1.510(4) . ?
C00J H00A 0.9700 . ?
C00J H00C 0.9700 . ?
N1 O1A 1.08(4) . ?
N1 O2C 1.128(9) . ?
N1 O1C 1.27(3) . ?
N1 O2A 1.23(2) . ?
N1 O1B 1.22(3) . ?
N1 O2B 1.38(2) . ?
C00L C00N 1.507(4) . ?
C00L H00D 0.9700 . ?
C00L H00F 0.9700 . ?
C00N H00G 0.9700 . ?
C00N H00J 0.9700 . ?
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
C007 O001 C005 N003 173.88(18) . . . . ?
C007 O001 C005 C006 -5.0(3) . . . . ?
N003 C005 C006 C00D 4.1(3) . . . . ?
O001 C005 C006 C00D -177.19(18) . . . . ?
N003 C005 C006 C00B -178.44(19) . . . . ?
O001 C005 C006 C00B 0.2(3) . . . . ?
C005 O001 C007 C00A 3.5(3) . . . . ?
C005 O001 C007 C00J -176.20(19) . . . . ?
C00E C004 C009 C00H -1.5(3) . . . . ?
C00B C004 C009 C00H 176.2(2) . . . . ?
O001 C007 C00A C00G -172.5(2) . . . . ?
C00J C007 C00A C00G 7.2(3) . . . . ?
O001 C007 C00A C00B 2.9(3) . . . . ?
C00J C007 C00A C00B -177.5(2) . . . . ?
C007 C00A C00B C006 -6.7(3) . . . . ?
C00G C00A C00B C006 168.72(18) . . . . ?
C007 C00A C00B C004 117.3(2) . . . . ?
C00G C00A C00B C004 -67.2(2) . . . . ?
C005 C006 C00B C00A 5.2(3) . . . . ?
C00D C006 C00B C00A -177.26(18) . . . . ?
C005 C006 C00B C004 -119.2(2) . . . . ?
C00D C006 C00B C004 58.3(2) . . . . ?
C009 C004 C00B C00A 121.7(2) . . . . ?
C00E C004 C00B C00A -60.6(2) . . . . ?
C009 C004 C00B C006 -115.6(2) . . . . ?
C00E C004 C00B C006 62.2(2) . . . . ?
C009 C004 C00E C00I 0.9(3) . . . . ?
C00B C004 C00E C00I -176.8(2) . . . . ?
C007 C00A C00G O002 175.9(2) . . . . ?
C00B C00A C00G O002 0.3(3) . . . . ?
C007 C00A C00G C00L -1.0(3) . . . . ?
C00B C00A C00G C00L -176.6(2) . . . . ?
C00I C00F C00H C009 0.6(4) . . . . ?
N1 C00F C00H C009 -177.3(2) . . . . ?
C004 C009 C00H C00F 0.8(4) . . . . ?
C00H C00F C00I C00E -1.2(4) . . . . ?
N1 C00F C00I C00E 176.7(2) . . . . ?
C004 C00E C00I C00F 0.4(4) . . . . ?
C00A C007 C00J C00N 17.4(4) . . . . ?
O001 C007 C00J C00N -162.9(2) . . . . ?
C00H C00F N1 O1A 172(3) . . . . ?
C00I C00F N1 O1A -6(3) . . . . ?
C00H C00F N1 O2C -33.6(7) . . . . ?
C00I C00F N1 O2C 148.4(7) . . . . ?
C00H C00F N1 O1C 162(2) . . . . ?
C00I C00F N1 O1C -16(2) . . . . ?
C00H C00F N1 O2A 11.3(17) . . . . ?
C00I C00F N1 O2A -166.7(17) . . . . ?
C00H C00F N1 O1B -164.0(12) . . . . ?
C00I C00F N1 O1B 18.0(12) . . . . ?
C00H C00F N1 O2B 21.6(8) . . . . ?
C00I C00F N1 O2B -156.4(7) . . . . ?
O002 C00G C00L C00N 153.7(3) . . . . ?
C00A C00G C00L C00N -29.4(4) . . . . ?
C00G C00L C00N C00J 53.7(4) . . . . ?
C007 C00J C00N C00L -46.7(4) . . . . ?
