#------------------------------------------------------------------------------
#$Date: 2025-08-22 12:33:34 +0200 (Fri 22 de Aug de 2025) $
#$Revision: 301861 $
#$URL: svn://www.crystallography.net/cod/cif/7/15/09/7150982.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_7150982
loop_
_publ_author_name
'Niu, Hao-Tao'
'Su, Dongdong'
'Jiang, Xueliang'
'Yang, Wenzhi'
'Yin, Zhenming'
'He, Jiaqi'
'Cheng, Jin-Pei'
_publ_section_title
;
 A simple yet highly selective colorimetric sensor for cyanide anion in
 an aqueous environment
;
_journal_issue                   17
_journal_name_full               'Organic & Biomolecular Chemistry'
_journal_page_first              3038
_journal_page_last               3040
_journal_paper_doi               10.1039/b808589g
_journal_volume                  6
_journal_year                    2008
_chemical_formula_sum            'C18 H14 F3 N O4 S'
_chemical_formula_weight         397.36
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                106.89(3)
_cell_angle_beta                 92.62(3)
_cell_angle_gamma                108.79(3)
_cell_formula_units_Z            2
_cell_length_a                   8.5833(17)
_cell_length_b                   10.109(2)
_cell_length_c                   10.778(2)
_cell_measurement_reflns_used    2620
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.8
_cell_volume                     837.1(4)
_computing_cell_refinement       crystalclear
_computing_data_collection       crystalclear
_computing_data_reduction        crystalclear
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5992
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         2.54
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.251
_exptl_absorpt_correction_T_max  0.9753
_exptl_absorpt_correction_T_min  0.9609
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   crystalclear
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             408
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0658P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1081
_reflns_number_gt                2910
_reflns_number_total             3883
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b808589g.txt
_cod_data_source_block           r80426c
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        837.1(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7150982
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.36313(5) 0.53578(4) 0.82602(4) 0.02267(12) Uani 1 1 d . . .
F1 F 0.15492(11) -0.31890(11) 0.57251(10) 0.0312(2) Uani 1 1 d . . .
F2 F 0.34739(12) -0.29929(10) 0.45218(10) 0.0327(2) Uani 1 1 d . . .
F3 F 0.16831(13) -0.19569(11) 0.43923(10) 0.0386(3) Uani 1 1 d . . .
O1 O 1.08144(13) 0.41077(11) 1.10996(11) 0.0244(3) Uani 1 1 d . . .
O2 O 0.78102(13) -0.15045(11) 1.09565(11) 0.0251(3) Uani 1 1 d . . .
O3 O 0.38599(14) 0.03390(12) 0.61552(12) 0.0277(3) Uani 1 1 d . . .
O4 O 0.40768(14) 0.60258(12) 0.71856(12) 0.0295(3) Uani 1 1 d . . .
N1 N 0.45589(14) -0.11076(14) 0.72179(12) 0.0174(3) Uani 1 1 d . . .
H1A H 0.442(2) -0.196(2) 0.7209(17) 0.021 Uiso 1 1 d . . .
C1 C 0.66050(17) 0.14203(16) 0.82644(14) 0.0174(3) Uani 1 1 d . . .
H1 H 0.6182 0.1779 0.7651 0.021 Uiso 1 1 calc R . .
C2 C 0.79480(17) 0.23522(15) 0.92178(15) 0.0172(3) Uani 1 1 d . . .
H2 H 0.8453 0.3348 0.9246 0.021 Uiso 1 1 calc R . .
C3 C 0.85774(16) 0.18589(15) 1.01418(14) 0.0144(3) Uani 1 1 d . . .
C4 C 1.00638(17) 0.28609(15) 1.11149(14) 0.0157(3) Uani 1 1 d . . .
C5 C 1.06153(16) 0.23055(15) 1.21305(14) 0.0151(3) Uani 1 1 d . . .
C6 C 1.19365(17) 0.32508(16) 1.31132(15) 0.0193(3) Uani 1 1 d . . .
H6 H 1.2473 0.4240 1.3133 0.023 Uiso 1 1 calc R . .
C7 C 1.24775(18) 0.27577(17) 1.40666(15) 0.0222(3) Uani 1 1 d . . .
H7 H 1.3382 0.3409 1.4738 0.027 Uiso 1 1 calc R . .
C8 C 1.16973(18) 0.13136(18) 1.40399(15) 0.0224(3) Uani 1 1 d . . .
H8 H 1.2073 0.0977 1.4692 0.027 Uiso 1 1 calc R . .
C9 C 1.03743(17) 0.03602(16) 1.30671(15) 0.0189(3) Uani 1 1 d . . .
H9 H 0.9841 -0.0626 1.3057 0.023 Uiso 1 1 calc R . .
C10 C 0.98233(16) 0.08442(15) 1.21022(14) 0.0154(3) Uani 1 1 d . . .
C11 C 0.84274(17) -0.01969(15) 1.10555(14) 0.0157(3) Uani 1 1 d . . .
C12 C 0.78026(16) 0.03914(15) 1.00927(13) 0.0142(3) Uani 1 1 d . . .
C13 C 0.64647(16) -0.05527(15) 0.91370(14) 0.0151(3) Uani 1 1 d . . .
H13 H 0.5949 -0.1545 0.9116 0.018 Uiso 1 1 calc R . .
C14 C 0.58665(16) -0.00547(16) 0.82018(14) 0.0154(3) Uani 1 1 d . . .
C15 C 0.37487(17) -0.08411(16) 0.62683(14) 0.0179(3) Uani 1 1 d . . .
C16 C 0.25922(18) -0.22648(17) 0.52227(15) 0.0206(3) Uani 1 1 d . . .
C17 C 0.47721(19) 0.41535(19) 0.81710(17) 0.0273(4) Uani 1 1 d . . .
H17A H 0.4592 0.3496 0.7266 0.041 Uiso 1 1 calc R . .
H17B H 0.4392 0.3564 0.8750 0.041 Uiso 1 1 calc R . .
H17C H 0.5961 0.4736 0.8447 0.041 Uiso 1 1 calc R . .
C18 C 0.16154(19) 0.39779(18) 0.76733(19) 0.0285(4) Uani 1 1 d . . .
H18A H 0.0801 0.4446 0.7575 0.043 Uiso 1 1 calc R . .
H18B H 0.1312 0.3439 0.8301 0.043 Uiso 1 1 calc R . .
H18C H 0.1624 0.3289 0.6821 0.043 Uiso 1 1 calc R . .
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'
F F 0.0171 0.0103 '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
O4 S1 C17 105.96(7) . . ?
O4 S1 C18 106.19(8) . . ?
C17 S1 C18 97.55(8) . . ?
C15 N1 C14 126.07(12) . . ?
C15 N1 H1A 121.4(12) . . ?
C14 N1 H1A 111.9(12) . . ?
C2 C1 C14 119.90(12) . . ?
C2 C1 H1 120.1 . . ?
C14 C1 H1 120.1 . . ?
C1 C2 C3 121.18(13) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C2 C3 C12 118.50(13) . . ?
C2 C3 C4 120.07(12) . . ?
C12 C3 C4 121.39(11) . . ?
O1 C4 C3 121.53(12) . . ?
O1 C4 C5 120.79(13) . . ?
C3 C4 C5 117.68(12) . . ?
C6 C5 C10 119.83(12) . . ?
C6 C5 C4 119.20(12) . . ?
C10 C5 C4 120.97(13) . . ?
C7 C6 C5 120.27(13) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
C6 C7 C8 120.00(14) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.31(13) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
C8 C9 C10 120.14(13) . . ?
C8 C9 H9 119.9 . . ?
C10 C9 H9 119.9 . . ?
C9 C10 C5 119.45(13) . . ?
C9 C10 C11 119.45(12) . . ?
C5 C10 C11 121.10(12) . . ?
O2 C11 C10 121.88(12) . . ?
O2 C11 C12 120.40(13) . . ?
C10 C11 C12 117.72(12) . . ?
C13 C12 C3 120.74(12) . . ?
C13 C12 C11 118.47(12) . . ?
C3 C12 C11 120.78(13) . . ?
C12 C13 C14 120.23(12) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C1 119.40(13) . . ?
C13 C14 N1 116.67(12) . . ?
C1 C14 N1 123.91(12) . . ?
O3 C15 N1 128.01(15) . . ?
O3 C15 C16 119.34(13) . . ?
N1 C15 C16 112.63(12) . . ?
F3 C16 F1 107.52(12) . . ?
F3 C16 F2 107.23(13) . . ?
F1 C16 F2 107.16(12) . . ?
F3 C16 C15 110.67(12) . . ?
F1 C16 C15 113.30(12) . . ?
F2 C16 C15 110.69(12) . . ?
S1 C17 H17A 109.5 . . ?
S1 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
S1 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
S1 C18 H18A 109.5 . . ?
S1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
S1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 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
S1 O4 1.5074(12) . ?
S1 C17 1.7773(16) . ?
S1 C18 1.7811(18) . ?
F1 C16 1.3293(17) . ?
F2 C16 1.3316(18) . ?
F3 C16 1.3272(17) . ?
O1 C4 1.2223(16) . ?
O2 C11 1.2252(17) . ?
O3 C15 1.2081(17) . ?
N1 C15 1.3489(17) . ?
N1 C14 1.408(2) . ?
N1 H1A 0.832(17) . ?
C1 C2 1.379(2) . ?
C1 C14 1.3994(19) . ?
C1 H1 0.9500 . ?
C2 C3 1.3947(18) . ?
C2 H2 0.9500 . ?
C3 C12 1.4006(18) . ?
C3 C4 1.477(2) . ?
C4 C5 1.4894(18) . ?
C5 C6 1.387(2) . ?
C5 C10 1.4037(19) . ?
C6 C7 1.387(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.387(2) . ?
C7 H7 0.9500 . ?
C8 C9 1.384(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.3944(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.480(2) . ?
C11 C12 1.4937(18) . ?
C12 C13 1.380(2) . ?
C13 C14 1.3954(18) . ?
C13 H13 0.9500 . ?
C15 C16 1.537(2) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 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
N1 H1A O4 0.832(17) 1.949(18) 2.7817(17) 180(2) 1_545
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
C14 C1 C2 C3 -1.0(2) . . . . ?
C1 C2 C3 C12 -0.7(2) . . . . ?
C1 C2 C3 C4 177.23(13) . . . . ?
C2 C3 C4 O1 -3.3(2) . . . . ?
C12 C3 C4 O1 174.58(13) . . . . ?
C2 C3 C4 C5 176.18(12) . . . . ?
C12 C3 C4 C5 -5.95(19) . . . . ?
O1 C4 C5 C6 3.9(2) . . . . ?
C3 C4 C5 C6 -175.61(12) . . . . ?
O1 C4 C5 C10 -175.88(13) . . . . ?
C3 C4 C5 C10 4.65(19) . . . . ?
C10 C5 C6 C7 0.0(2) . . . . ?
C4 C5 C6 C7 -179.72(13) . . . . ?
C5 C6 C7 C8 0.0(2) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C7 C8 C9 C10 0.4(2) . . . . ?
C8 C9 C10 C5 -0.3(2) . . . . ?
C8 C9 C10 C11 178.89(13) . . . . ?
C6 C5 C10 C9 0.1(2) . . . . ?
C4 C5 C10 C9 179.86(13) . . . . ?
C6 C5 C10 C11 -179.08(13) . . . . ?
C4 C5 C10 C11 0.7(2) . . . . ?
C9 C10 C11 O2 -5.1(2) . . . . ?
C5 C10 C11 O2 174.12(13) . . . . ?
C9 C10 C11 C12 176.07(12) . . . . ?
C5 C10 C11 C12 -4.7(2) . . . . ?
C2 C3 C12 C13 1.1(2) . . . . ?
C4 C3 C12 C13 -176.77(13) . . . . ?
C2 C3 C12 C11 179.83(12) . . . . ?
C4 C3 C12 C11 1.9(2) . . . . ?
O2 C11 C12 C13 3.3(2) . . . . ?
C10 C11 C12 C13 -177.84(12) . . . . ?
O2 C11 C12 C3 -175.42(13) . . . . ?
C10 C11 C12 C3 3.44(19) . . . . ?
C3 C12 C13 C14 0.1(2) . . . . ?
C11 C12 C13 C14 -178.61(12) . . . . ?
C12 C13 C14 C1 -1.8(2) . . . . ?
C12 C13 C14 N1 176.56(12) . . . . ?
C2 C1 C14 C13 2.2(2) . . . . ?
C2 C1 C14 N1 -176.02(13) . . . . ?
C15 N1 C14 C13 176.31(13) . . . . ?
C15 N1 C14 C1 -5.4(2) . . . . ?
C14 N1 C15 O3 -8.2(2) . . . . ?
C14 N1 C15 C16 170.49(13) . . . . ?
O3 C15 C16 F3 -8.20(19) . . . . ?
N1 C15 C16 F3 173.00(12) . . . . ?
O3 C15 C16 F1 -129.05(14) . . . . ?
N1 C15 C16 F1 52.15(17) . . . . ?
O3 C15 C16 F2 110.54(15) . . . . ?
N1 C15 C16 F2 -68.26(15) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30653434
2 PubChem 139190325
