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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/7/71/43/7714348.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_7714348
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            'C10 H5 F N2'
_chemical_formula_weight         172.16
_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_method           SHELXL-2019/2
_audit_update_record
;
2022-10-04 deposited with the CCDC.	2023-10-28 downloaded from the CCDC.
;
_cell_angle_alpha                107.203(2)
_cell_angle_beta                 98.978(2)
_cell_angle_gamma                102.864(2)
_cell_formula_units_Z            2
_cell_length_a                   6.96810(10)
_cell_length_b                   7.37580(10)
_cell_length_c                   9.1552(2)
_cell_measurement_reflns_used    5323
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      68.0620
_cell_measurement_theta_min      5.1980
_cell_volume                     425.581(15)
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.988
_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  0.0160
_diffrn_reflns_av_unetI/netI     0.0114
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            6919
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.975
_diffrn_reflns_theta_min         6.554
_exptl_absorpt_coefficient_mu    0.821
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    1.343
_exptl_crystal_description       block-shape
_exptl_crystal_F_000             176
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.154
_refine_diff_density_rms         0.023
_refine_ls_extinction_coef       0.050(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2019/2 (Sheldrick 2019)'
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0343
_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)+(0.0476P)²+0.0480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0928
_refine_ls_wR_factor_ref         0.0945
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1416
_reflns_number_total             1526
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3dt02681g2.cif
_cod_data_source_block           2comp-f_auto
_cod_original_cell_volume        425.581(14)
_cod_database_code               7714348
_shelx_shelxl_version_number     2019/2
_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'
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
F7 F 0.75137(16) 1.13451(13) 0.93993(9) 0.0958(4) Uani 1 1 d . . . . .
C4 C 0.54591(16) 0.74418(15) 0.48698(12) 0.0455(3) Uani 1 1 d . . . . .
N13 N 0.28003(17) 0.27920(18) -0.05254(12) 0.0733(4) Uani 1 1 d . . . . .
C9 C 0.30493(16) 0.50569(15) 0.22876(12) 0.0455(3) Uani 1 1 d . . . . .
N11 N -0.04033(17) 0.5039(2) 0.29551(15) 0.0826(4) Uani 1 1 d . . . . .
C8 C 0.48832(16) 0.60977(16) 0.32512(12) 0.0467(3) Uani 1 1 d . . . . .
H8 H 0.596855 0.592644 0.280308 0.056 Uiso 1 1 calc R U . . .
C12 C 0.29141(16) 0.38018(17) 0.07173(13) 0.0532(3) Uani 1 1 d . . . . .
C10 C 0.11392(17) 0.50603(17) 0.26799(13) 0.0543(3) Uani 1 1 d . . . . .
C5 C 0.41128(18) 0.78079(18) 0.58303(13) 0.0543(3) Uani 1 1 d . . . . .
H5 H 0.273498 0.716411 0.543691 0.065 Uiso 1 1 calc R U . . .
C3 C 0.75133(18) 0.84064(18) 0.55034(14) 0.0573(3) Uani 1 1 d . . . . .
H3 H 0.842902 0.815852 0.488473 0.069 Uiso 1 1 calc R U . . .
C1 C 0.6841(2) 1.00475(18) 0.79099(14) 0.0644(4) Uani 1 1 d . . . . .
C6 C 0.4813(2) 0.91157(19) 0.73556(15) 0.0642(4) Uani 1 1 d . . . . .
H6 H 0.391971 0.935930 0.799607 0.077 Uiso 1 1 calc R U . . .
C2 C 0.8224(2) 0.97206(19) 0.70261(16) 0.0675(4) Uani 1 1 d . . . . .
H2 H 0.959949 1.036448 0.743959 0.081 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 0.0181 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'
F F 0.0727 0.0534 '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'
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
C3 C4 C5 118.25(10) . . ?
C3 C4 C8 116.80(10) . . ?
C5 C4 C8 124.94(10) . . ?
C8 C9 C10 125.75(10) . . ?
C8 C9 C12 119.50(10) . . ?
C10 C9 C12 114.75(9) . . ?
C9 C8 C4 131.10(10) . . ?
C9 C8 H8 114.4 . . ?
C4 C8 H8 114.4 . . ?
N13 C12 C9 179.41(13) . . ?
N11 C10 C9 178.36(13) . . ?
C6 C5 C4 120.49(11) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C2 C3 C4 121.59(12) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
F7 C1 C6 118.53(13) . . ?
F7 C1 C2 118.51(13) . . ?
C6 C1 C2 122.96(12) . . ?
C1 C6 C5 118.84(12) . . ?
C1 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C1 C2 C3 117.85(12) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 H2 121.1 . . ?
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
F7 C1 1.3505(13) . ?
C4 C3 1.3909(16) . ?
C4 C5 1.3986(16) . ?
C4 C8 1.4519(14) . ?
N13 C12 1.1400(14) . ?
C9 C8 1.3458(15) . ?
C9 C10 1.4320(15) . ?
C9 C12 1.4368(15) . ?
N11 C10 1.1395(15) . ?
C8 H8 0.9300 . ?
C5 C6 1.3782(16) . ?
C5 H5 0.9300 . ?
C3 C2 1.3783(16) . ?
C3 H3 0.9300 . ?
C1 C6 1.365(2) . ?
C1 C2 1.369(2) . ?
C6 H6 0.9300 . ?
C2 H2 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
C10 C9 C8 C4 0.3(2) . . . . ?
C12 C9 C8 C4 -179.38(11) . . . . ?
C3 C4 C8 C9 -175.38(11) . . . . ?
C5 C4 C8 C9 5.55(19) . . . . ?
C3 C4 C5 C6 0.98(17) . . . . ?
C8 C4 C5 C6 -179.97(10) . . . . ?
C5 C4 C3 C2 -1.19(18) . . . . ?
C8 C4 C3 C2 179.68(11) . . . . ?
F7 C1 C6 C5 179.21(11) . . . . ?
C2 C1 C6 C5 -1.0(2) . . . . ?
C4 C5 C6 C1 0.08(19) . . . . ?
F7 C1 C2 C3 -179.41(11) . . . . ?
C6 C1 C2 C3 0.8(2) . . . . ?
C4 C3 C2 C1 0.3(2) . . . . ?
