#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:24:32 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180181 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/77/7107708.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_7107708
loop_
_publ_author_name
'Yuncong Chen'
'Chrengcheng Zhu'
'Zhenghao Yang'
'Jing Li'
'Yang Jiao'
'Weijiang He'
'Junjie Chen'
'Zijian Guo'
_publ_section_title
;
 A new 'turn-on' chemodosimeter for Hg2+: ICT fluorophore formation via
 Hg2+-induced carbaldehyde recovery from 1,3_dithiane
;
_journal_name_full               Chem.Commun.
_journal_page_first              5094
_journal_paper_doi               10.1039/c2cc31217d
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C11 H13 N3 O S2'
_chemical_formula_weight         267.36
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   17.6742(11)
_cell_length_b                   7.0921(13)
_cell_length_c                   19.3659(14)
_cell_measurement_reflns_used    2739
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.30
_cell_volume                     2427.5(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12993
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.425
_exptl_absorpt_correction_T_max  0.9668
_exptl_absorpt_correction_T_min  0.9508
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs;bruker,2000
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         2590
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0768
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0700P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1444
_refine_ls_wR_factor_ref         0.1510
_reflns_number_gt                1941
_reflns_number_total             2590
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31217d.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7107708
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.8668(2) 0.2500 0.3588(2) 0.0335(9) Uani 1 2 d S
C3 C 0.7150(2) 0.2500 0.3892(2) 0.0353(10) Uani 1 2 d S
H3 H 0.6644 0.2500 0.4023 0.042 Uiso 1 2 calc SR
C4 C 0.8469(2) 0.2500 0.4297(2) 0.0364(10) Uani 1 2 d S
C5 C 0.7310(2) 0.2500 0.3202(2) 0.0391(10) Uani 1 2 d S
C6 C 0.8113(2) 0.2500 0.3050(2) 0.0355(10) Uani 1 2 d S
C7 C 0.7708(3) 0.2500 0.4423(2) 0.0401(10) Uani 1 2 d S
H7 H 0.7546 0.2500 0.4880 0.048 Uiso 1 2 calc SR
C11 C 0.9062(2) 0.2500 0.4843(2) 0.0335(9) Uani 1 2 d S
H11 H 0.9559 0.2500 0.4619 0.040 Uiso 1 2 calc SR
C12 C 0.6909(3) 0.2500 0.1978(2) 0.0439(12) Uani 1 2 d S
H12A H 0.7444 0.2500 0.1892 0.066 Uiso 1 2 calc SR
H12B H 0.6687 0.3605 0.1776 0.066 Uiso 0.50 1 calc PR
H12C H 0.6687 0.1395 0.1776 0.066 Uiso 0.50 1 calc PR
C13 C 0.5981(2) 0.2500 0.2887(2) 0.0409(11) Uani 1 2 d S
H13A H 0.5673 0.2500 0.2479 0.061 Uiso 1 2 d SR
H13B H 0.5874 0.3605 0.3156 0.061 Uiso 0.50 1 d PR
H13C H 0.5874 0.1395 0.3156 0.061 Uiso 0.50 1 d PR
C14 C 0.9597(2) 0.1430(5) 0.60632(17) 0.0455(8) Uani 1 1 d .
H14A H 0.9427 0.0984 0.6511 0.055 Uiso 1 1 calc R
H14B H 1.0111 0.0984 0.5995 0.055 Uiso 1 1 calc R
C15 C 0.3377(2) 0.2500 0.6218(2) 0.0364(10) Uani 1 2 d S
C18 C 0.3077(2) 0.2500 0.6902(2) 0.0378(10) Uani 1 2 d S
C19 C 0.1841(3) 0.2500 0.6431(2) 0.0419(11) Uani 1 2 d S
H19 H 0.1317 0.2500 0.6470 0.050 Uiso 1 2 calc SR
C20 C 0.2907(3) 0.2500 0.5624(3) 0.0431(11) Uani 1 2 d S
C22 C 0.2157(3) 0.2500 0.5762(3) 0.0474(12) Uani 1 2 d S
H22 H 0.1826 0.2500 0.5389 0.057 Uiso 1 2 calc SR
C23 C 0.3190(3) 0.2500 0.4903(3) 0.0439(11) Uani 1 2 d S
H23 H 0.2749 0.2500 0.4596 0.053 Uiso 1 2 calc SR
C25 C 0.2263(3) 0.2500 0.7028(2) 0.0406(11) Uani 1 2 d S
C26 C 0.1143(3) 0.2500 0.7755(3) 0.0457(12) Uani 1 2 d S
H26A H 0.1017 0.2500 0.8237 0.069 Uiso 1 2 d SR
H26B H 0.0937 0.1395 0.7540 0.069 Uiso 0.50 1 d PR
H26C H 0.0937 0.3605 0.7540 0.069 Uiso 0.50 1 d PR
C27 C 0.4517(2) 0.1434(5) 0.43223(18) 0.0487(9) Uani 1 1 d .
H27A H 0.4969 0.1002 0.4559 0.058 Uiso 1 1 calc R
H27B H 0.4548 0.1002 0.3848 0.058 Uiso 1 1 calc R
C28 C 0.2379(3) 0.2500 0.8301(2) 0.0409(11) Uani 1 2 d S
H28A H 0.2911 0.2500 0.8203 0.061 Uiso 1 2 calc SR
H28B H 0.2252 0.1395 0.8563 0.061 Uiso 0.50 1 calc PR
H28C H 0.2252 0.3605 0.8563 0.061 Uiso 0.50 1 calc PR
N1 N 0.6777(2) 0.2500 0.26937(19) 0.0377(9) Uani 1 2 d S
N2 N 0.8464(2) 0.2500 0.2450(2) 0.0431(9) Uani 1 2 d S
N3 N 0.9341(2) 0.2500 0.3317(2) 0.0384(9) Uani 1 2 d S
N4 N 0.1967(2) 0.2500 0.7673(2) 0.0461(10) Uani 1 2 d S
N5 N 0.3635(2) 0.2500 0.7344(2) 0.0415(9) Uani 1 2 d S
N6 N 0.4121(2) 0.2500 0.6248(2) 0.0398(9) Uani 1 2 d S
O1 O 0.92202(18) 0.2500 0.26137(16) 0.0395(7) Uani 1 2 d S
O2 O 0.42773(17) 0.2500 0.69491(17) 0.0408(7) Uani 1 2 d S
S1 S 0.90050(6) 0.04565(14) 0.54096(5) 0.0504(3) Uani 1 1 d .
S2 S 0.37578(5) 0.04106(13) 0.46966(5) 0.0450(3) Uani 1 1 d .
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'
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
N3 C1 C4 128.2(4) . .
N3 C1 C6 109.4(4) . .
C4 C1 C6 122.3(4) . .
C5 C3 C7 124.2(4) . .
C5 C3 H3 117.9 . .
C7 C3 H3 117.9 . .
C7 C4 C1 114.7(4) . .
C7 C4 C11 124.4(4) . .
C1 C4 C11 120.9(4) . .
N1 C5 C3 124.2(4) . .
N1 C5 C6 122.1(4) . .
C3 C5 C6 113.7(4) . .
N2 C6 C1 108.6(4) . .
N2 C6 C5 129.8(4) . .
C1 C6 C5 121.6(4) . .
C4 C7 C3 123.5(4) . .
C4 C7 H7 118.2 . .
C3 C7 H7 118.2 . .
C4 C11 S1 112.92(19) . 7_565
C4 C11 S1 112.92(19) . .
S1 C11 S1 105.6(2) 7_565 .
C4 C11 H11 108.4 . .
S1 C11 H11 108.4 7_565 .
S1 C11 H11 108.4 . .
N1 C12 H12A 109.5 . .
N1 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
N1 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N1 C13 H13A 109.7 . .
N1 C13 H13B 109.3 . .
H13A C13 H13B 109.5 . .
N1 C13 H13C 109.3 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C14 C14 S1 112.80(12) 7_565 .
C14 C14 H14A 109.0 7_565 .
S1 C14 H14A 109.0 . .
C14 C14 H14B 109.0 7_565 .
S1 C14 H14B 109.0 . .
H14A C14 H14B 107.8 . .
N6 C15 C20 128.3(4) . .
N6 C15 C18 109.3(4) . .
C20 C15 C18 122.4(4) . .
N5 C18 C15 109.2(4) . .
N5 C18 C25 129.4(5) . .
C15 C18 C25 121.5(4) . .
C25 C19 C22 123.9(4) . .
C25 C19 H19 118.1 . .
C22 C19 H19 118.1 . .
C22 C20 C15 114.4(4) . .
C22 C20 C23 121.1(4) . .
C15 C20 C23 124.5(4) . .
C20 C22 C19 124.8(4) . .
C20 C22 H22 117.6 . .
C19 C22 H22 117.6 . .
C20 C23 S2 112.9(2) . 7_565
C20 C23 S2 112.9(2) . .
S2 C23 S2 107.8(3) 7_565 .
C20 C23 H23 107.6 . .
S2 C23 H23 107.6 7_565 .
S2 C23 H23 107.6 . .
N4 C25 C19 124.5(5) . .
N4 C25 C18 122.4(4) . .
C19 C25 C18 113.1(4) . .
N4 C26 H26A 109.6 . .
N4 C26 H26B 109.4 . .
H26A C26 H26B 109.5 . .
N4 C26 H26C 109.4 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C27 C27 S2 115.44(12) 7_565 .
C27 C27 H27A 108.4 7_565 .
S2 C27 H27A 108.4 . .
C27 C27 H27B 108.4 7_565 .
S2 C27 H27B 108.4 . .
H27A C27 H27B 107.5 . .
N4 C28 H28A 109.5 . .
N4 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N4 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C5 N1 C12 126.7(4) . .
C5 N1 C13 118.9(4) . .
C12 N1 C13 114.5(3) . .
C6 N2 O1 104.8(4) . .
C1 N3 O1 104.9(3) . .
C25 N4 C28 126.4(4) . .
C25 N4 C26 118.9(4) . .
C28 N4 C26 114.7(4) . .
C18 N5 O2 105.1(4) . .
C15 N6 O2 104.0(4) . .
N2 O1 N3 112.2(3) . .
N5 O2 N6 112.5(3) . .
C14 S1 C11 95.00(18) . .
C27 S2 C23 100.43(19) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N3 1.299(6) .
C1 C4 1.419(6) .
C1 C6 1.431(6) .
C3 C5 1.366(7) .
C3 C7 1.426(6) .
C3 H3 0.9300 .
C4 C7 1.366(6) .
C4 C11 1.489(6) .
C5 N1 1.362(6) .
C5 C6 1.449(6) .
C6 N2 1.316(6) .
C7 H7 0.9300 .
C11 S1 1.820(3) 7_565
C11 S1 1.820(3) .
C11 H11 0.9800 .
C12 N1 1.406(6) .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 N1 1.455(6) .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C14 C14 1.518(7) 7_565
C14 S1 1.782(3) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 N6 1.317(6) .
C15 C20 1.419(6) .
C15 C18 1.426(6) .
C18 N5 1.306(6) .
C18 C25 1.460(6) .
C19 C25 1.377(7) .
C19 C22 1.410(7) .
C19 H19 0.9300 .
C20 C22 1.353(7) .
C20 C23 1.483(7) .
C22 H22 0.9300 .
C23 S2 1.833(3) 7_565
C23 S2 1.833(3) .
C23 H23 0.9800 .
C25 N4 1.354(6) .
C26 N4 1.464(6) .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27 C27 1.512(7) 7_565
C27 S2 1.689(4) .
C27 H27A 0.9700 .
C27 H27B 0.9700 .
C28 N4 1.418(6) .
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
N2 O1 1.374(5) .
N3 O1 1.378(5) .
N5 O2 1.368(5) .
N6 O2 1.385(5) .
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_4
N3 C1 C4 C7 180.0 . .
C6 C1 C4 C7 0.0 . .
N3 C1 C4 C11 0.0 . .
C6 C1 C4 C11 180.0 . .
C7 C3 C5 N1 180.0 . .
C7 C3 C5 C6 0.0 . .
N3 C1 C6 N2 0.0 . .
C4 C1 C6 N2 180.0 . .
N3 C1 C6 C5 180.0 . .
C4 C1 C6 C5 0.0 . .
N1 C5 C6 N2 0.0 . .
C3 C5 C6 N2 180.0 . .
N1 C5 C6 C1 180.0 . .
C3 C5 C6 C1 0.0 . .
C1 C4 C7 C3 0.0 . .
C11 C4 C7 C3 180.0 . .
C5 C3 C7 C4 0.0 . .
C7 C4 C11 S1 -59.8(2) . 7_565
C1 C4 C11 S1 120.2(2) . 7_565
C7 C4 C11 S1 59.8(2) . .
C1 C4 C11 S1 -120.2(2) . .
N6 C15 C18 N5 0.000(1) . .
C20 C15 C18 N5 180.0 . .
N6 C15 C18 C25 180.000(1) . .
C20 C15 C18 C25 0.000(1) . .
N6 C15 C20 C22 180.0 . .
C18 C15 C20 C22 0.000(1) . .
N6 C15 C20 C23 0.000(1) . .
C18 C15 C20 C23 180.0 . .
C15 C20 C22 C19 0.000(1) . .
C23 C20 C22 C19 180.0 . .
C25 C19 C22 C20 0.000(1) . .
C22 C20 C23 S2 118.7(2) . 7_565
C15 C20 C23 S2 -61.3(2) . 7_565
C22 C20 C23 S2 -118.7(2) . .
C15 C20 C23 S2 61.3(2) . .
C22 C19 C25 N4 180.000(1) . .
C22 C19 C25 C18 0.000(1) . .
N5 C18 C25 N4 0.000(2) . .
C15 C18 C25 N4 180.000(1) . .
N5 C18 C25 C19 180.000(1) . .
C15 C18 C25 C19 0.000(1) . .
C3 C5 N1 C12 180.0 . .
C6 C5 N1 C12 0.0 . .
C3 C5 N1 C13 0.0 . .
C6 C5 N1 C13 180.0 . .
C1 C6 N2 O1 0.0 . .
C5 C6 N2 O1 180.0 . .
C4 C1 N3 O1 180.0 . .
C6 C1 N3 O1 0.0 . .
C19 C25 N4 C28 180.000(1) . .
C18 C25 N4 C28 0.000(2) . .
C19 C25 N4 C26 0.000(1) . .
C18 C25 N4 C26 180.000(1) . .
C15 C18 N5 O2 0.0 . .
C25 C18 N5 O2 180.0 . .
C20 C15 N6 O2 180.0 . .
C18 C15 N6 O2 0.0 . .
C6 N2 O1 N3 0.0 . .
C1 N3 O1 N2 0.0 . .
C18 N5 O2 N6 0.0 . .
C15 N6 O2 N5 0.0 . .
C14 C14 S1 C11 25.33(15) 7_565 .
C4 C11 S1 C14 -164.5(3) . .
S1 C11 S1 C14 -40.7(2) 7_565 .
C27 C27 S2 C23 3.99(19) 7_565 .
C20 C23 S2 C27 -131.6(3) . .
S2 C23 S2 C27 -6.1(3) 7_565 .
