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[1]DNTT.cif
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data_2
_audit_creation_method SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum
'C22 H12 S2'
_chemical_formula_weight 340.44
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'
'S' 'S' 0.1246 0.1234
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M P21
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
_cell_length_a 6.187(4)
_cell_length_b 7.662(6)
_cell_length_c 16.208(11)
_cell_angle_alpha 90.00
_cell_angle_beta 92.49(2)
_cell_angle_gamma 90.00
_cell_volume 767.7(9)
_cell_formula_units_Z 2
_cell_measurement_temperature 293(2)
_cell_measurement_reflns_used ?
_cell_measurement_theta_min ?
_cell_measurement_theta_max ?
_exptl_crystal_description ?
_exptl_crystal_colour ?
_exptl_crystal_size_max 0.35
_exptl_crystal_size_mid 0.15
_exptl_crystal_size_min 0.03
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.473
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 352
_exptl_absorpt_coefficient_mu 0.345
_exptl_absorpt_correction_type numerical
_exptl_absorpt_correction_T_min 0.8888
_exptl_absorpt_correction_T_max 0.9897
_exptl_absorpt_process_details ?
_exptl_special_details
;
?
;
_diffrn_ambient_temperature 293(2)
_diffrn_radiation_wavelength 0.71069
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type ?
_diffrn_measurement_method ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_diffrn_reflns_number 7036
_diffrn_reflns_av_R_equivalents 0.0451
_diffrn_reflns_av_sigmaI/netI 0.0663
_diffrn_reflns_limit_h_min -6
_diffrn_reflns_limit_h_max 8
_diffrn_reflns_limit_k_min -9
_diffrn_reflns_limit_k_max 9
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_limit_l_max 20
_diffrn_reflns_theta_min 2.52
_diffrn_reflns_theta_max 27.48
_reflns_number_total 3374
_reflns_number_gt 2345
_reflns_threshold_expression >2sigma(I)
_computing_data_collection ?
_computing_cell_refinement ?
_computing_data_reduction ?
_computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics ?
_computing_publication_material ?
_refine_special_details
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type full
_refine_ls_weighting_scheme calc
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0395P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary direct
_atom_sites_solution_secondary difmap
_atom_sites_solution_hydrogens geom
_refine_ls_hydrogen_treatment noref
_refine_ls_extinction_method none
_refine_ls_extinction_coef ?
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack 0.28(11)
_refine_ls_number_reflns 3374
_refine_ls_number_parameters 217
_refine_ls_number_restraints 1
_refine_ls_R_factor_all 0.0800
_refine_ls_R_factor_gt 0.0475
_refine_ls_wR_factor_ref 0.0957
_refine_ls_wR_factor_gt 0.0854
_refine_ls_goodness_of_fit_ref 1.039
_refine_ls_restrained_S_all 1.038
_refine_ls_shift/su_max 0.000
_refine_ls_shift/su_mean 0.000
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 0.50498(12) 0.65904(13) 0.91706(6) 0.0416(2) Uani 1 1 d . . .
S2 S -0.03873(12) 0.87309(13) 1.02415(5) 0.0415(2) Uani 1 1 d . . .
C1 C 0.1163(5) 0.8436(5) 1.1875(2) 0.0395(9) Uani 1 1 d . . .
H1 H -0.0094 0.8957 1.2051 0.047 Uiso 1 1 calc . . .
C2 C 0.3404(5) 0.6702(6) 0.7543(2) 0.0409(8) Uani 1 1 d . . .
H2 H 0.4652 0.6159 0.7371 0.049 Uiso 1 1 calc . . .
C3 C 0.1421(5) 0.8034(4) 0.95328(19) 0.0309(8) Uani 1 1 d . . .
C4 C 0.3366(5) 0.7400(4) 1.0762(2) 0.0340(8) Uani 1 1 d . . .
C5 C 0.1433(5) 0.8163(4) 1.1044(2) 0.0347(8) Uani 1 1 d . . .
C6 C 0.1253(5) 0.7877(4) 0.86449(19) 0.0334(8) Uani 1 1 d . . .
C7 C 0.3172(5) 0.7064(4) 0.8366(2) 0.0375(9) Uani 1 1 d . . .
C8 C 0.4721(5) 0.7131(4) 1.2178(2) 0.0376(9) Uani 1 1 d . . .
C9 C 0.2787(5) 0.7927(4) 1.2451(2) 0.0382(9) Uani 1 1 d . . .
C10 C 0.6322(5) 0.6640(6) 1.2781(2) 0.0492(9) Uani 1 1 d . . .
H3 H 0.7571 0.6094 1.2613 0.059 Uiso 1 1 calc . . .
C11 C -0.0160(5) 0.7999(4) 0.7234(2) 0.0377(8) Uani 1 1 d . . .
C12 C 0.3293(5) 0.7392(4) 0.9882(2) 0.0347(8) Uani 1 1 d . . .
C13 C 0.4956(5) 0.6869(4) 1.1326(2) 0.0377(8) Uani 1 1 d . . .
H4 H 0.6197 0.6333 1.1144 0.045 Uiso 1 1 calc . . .
C14 C -0.1792(5) 0.8468(5) 0.6635(2) 0.0493(10) Uani 1 1 d . . .
H5 H -0.3037 0.9025 0.6801 0.059 Uiso 1 1 calc . . .
C15 C -0.0346(5) 0.8346(5) 0.8079(2) 0.0389(9) Uani 1 1 d . . .
H6 H -0.1577 0.8904 0.8256 0.047 Uiso 1 1 calc . . .
C16 C 0.1751(5) 0.7157(4) 0.6965(2) 0.0403(9) Uani 1 1 d . . .
C17 C 0.2618(6) 0.8239(5) 1.3308(2) 0.0484(10) Uani 1 1 d . . .
H7 H 0.1382 0.8777 1.3494 0.058 Uiso 1 1 calc . . .
C18 C 0.1902(5) 0.6804(6) 0.6113(2) 0.0533(10) Uani 1 1 d . . .
H8 H 0.3126 0.6246 0.5929 0.064 Uiso 1 1 calc . . .
C19 C 0.6095(6) 0.6942(6) 1.3598(2) 0.0575(11) Uani 1 1 d . . .
H9 H 0.7175 0.6602 1.3982 0.069 Uiso 1 1 calc . . .
C20 C -0.1566(6) 0.8120(6) 0.5829(2) 0.0605(11) Uani 1 1 d . . .
H10 H -0.2650 0.8448 0.5445 0.073 Uiso 1 1 calc . . .
C21 C 0.4207(6) 0.7774(6) 1.3862(2) 0.0590(11) Uani 1 1 d . . .
H11 H 0.4059 0.8003 1.4421 0.071 Uiso 1 1 calc . . .
C22 C 0.0297(6) 0.7263(5) 0.5560(2) 0.0612(12) Uani 1 1 d . . .
H12 H 0.0423 0.7013 0.5002 0.073 Uiso 1 1 calc . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0344(4) 0.0459(6) 0.0450(5) -0.0014(4) 0.0064(4) 0.0064(4)
S2 0.0362(4) 0.0433(5) 0.0454(6) -0.0008(4) 0.0070(4) 0.0088(4)
C1 0.0337(17) 0.039(2) 0.047(2) -0.0039(18) 0.0110(15) 0.0029(16)
C2 0.0370(17) 0.042(2) 0.044(2) 0.0026(19) 0.0106(15) 0.0025(19)
C3 0.0278(16) 0.0260(17) 0.039(2) 0.0022(14) 0.0046(14) 0.0024(13)
C4 0.0334(19) 0.0269(18) 0.042(2) 0.0045(16) 0.0063(16) -0.0020(15)
C5 0.0289(17) 0.031(2) 0.044(2) -0.0007(15) 0.0068(15) 0.0020(14)
C6 0.0324(18) 0.0297(19) 0.038(2) 0.0013(16) 0.0016(15) -0.0006(15)
C7 0.0317(18) 0.032(2) 0.049(2) 0.0022(16) 0.0088(16) 0.0006(15)
C8 0.0358(18) 0.035(2) 0.042(2) 0.0044(16) 0.0055(16) -0.0025(15)
C9 0.0401(19) 0.038(2) 0.037(2) -0.0011(16) 0.0059(16) -0.0026(15)
C10 0.0370(18) 0.052(2) 0.058(3) 0.006(2) -0.0016(17) 0.001(2)
C11 0.0359(18) 0.035(2) 0.043(2) 0.0033(16) 0.0066(16) 0.0005(15)
C12 0.0343(18) 0.0284(18) 0.042(2) -0.0035(15) 0.0098(16) 0.0008(14)
C13 0.0339(17) 0.035(2) 0.045(2) -0.0001(17) 0.0069(15) 0.0016(16)
C14 0.0440(19) 0.057(3) 0.047(2) 0.005(2) 0.0051(17) 0.003(2)
C15 0.0371(18) 0.037(2) 0.044(2) 0.0001(17) 0.0118(16) 0.0042(16)
C16 0.0385(19) 0.039(2) 0.044(2) 0.0017(16) 0.0112(16) -0.0013(15)
C17 0.047(2) 0.057(3) 0.042(2) -0.0030(18) 0.0094(17) -0.0051(19)
C18 0.0479(19) 0.067(3) 0.046(2) -0.004(2) 0.0142(17) 0.004(2)
C19 0.053(2) 0.076(3) 0.043(2) 0.006(2) -0.0029(18) -0.005(2)
C20 0.054(2) 0.080(3) 0.047(2) 0.005(2) -0.0023(19) 0.004(2)
C21 0.057(2) 0.074(3) 0.046(2) -0.003(2) 0.002(2) -0.009(2)
C22 0.061(2) 0.083(3) 0.040(2) -0.001(2) 0.005(2) 0.001(2)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 C12 1.731(3) . ?
S1 C7 1.746(3) . ?
S2 C3 1.723(3) . ?
S2 C5 1.738(3) . ?
C1 C5 1.381(4) . ?
C1 C9 1.397(4) . ?
C1 H1 0.9300 . ?
C2 C7 1.377(5) . ?
C2 C16 1.400(4) . ?
C2 H2 0.9300 . ?
C3 C12 1.359(4) . ?
C3 C6 1.443(4) . ?
C4 C13 1.375(4) . ?
C4 C12 1.425(4) . ?
C4 C5 1.425(4) . ?
C6 C15 1.368(4) . ?
C6 C7 1.431(4) . ?
C8 C13 1.408(5) . ?
C8 C10 1.412(4) . ?
C8 C9 1.430(5) . ?
C9 C17 1.419(5) . ?
C10 C19 1.358(5) . ?
C10 H3 0.9300 . ?
C11 C15 1.405(5) . ?
C11 C14 1.416(4) . ?
C11 C16 1.431(4) . ?
C13 H4 0.9300 . ?
C14 C20 1.346(5) . ?
C14 H5 0.9300 . ?
C15 H6 0.9300 . ?
C16 C18 1.415(5) . ?
C17 C21 1.350(5) . ?
C17 H7 0.9300 . ?
C18 C22 1.356(5) . ?
C18 H8 0.9300 . ?
C19 C21 1.413(5) . ?
C19 H9 0.9300 . ?
C20 C22 1.412(5) . ?
C20 H10 0.9300 . ?
C21 H11 0.9300 . ?
C22 H12 0.9300 . ?
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
C12 S1 C7 90.39(17) . . ?
C3 S2 C5 90.17(16) . . ?
C5 C1 C9 119.7(3) . . ?
C5 C1 H1 120.2 . . ?
C9 C1 H1 120.2 . . ?
C7 C2 C16 119.6(3) . . ?
C7 C2 H2 120.2 . . ?
C16 C2 H2 120.2 . . ?
C12 C3 C6 114.1(3) . . ?
C12 C3 S2 113.6(2) . . ?
C6 C3 S2 132.1(3) . . ?
C13 C4 C12 130.9(3) . . ?
C13 C4 C5 119.6(3) . . ?
C12 C4 C5 109.4(3) . . ?
C1 C5 C4 120.9(3) . . ?
C1 C5 S2 126.2(3) . . ?
C4 C5 S2 112.9(2) . . ?
C15 C6 C7 119.2(3) . . ?
C15 C6 C3 131.7(3) . . ?
C7 C6 C3 109.1(3) . . ?
C2 C7 C6 121.1(3) . . ?
C2 C7 S1 126.0(3) . . ?
C6 C7 S1 112.9(3) . . ?
C13 C8 C10 122.8(3) . . ?
C13 C8 C9 119.2(3) . . ?
C10 C8 C9 118.0(3) . . ?
C1 C9 C17 121.7(3) . . ?
C1 C9 C8 120.0(3) . . ?
C17 C9 C8 118.3(3) . . ?
C19 C10 C8 122.1(4) . . ?
C19 C10 H3 119.0 . . ?
C8 C10 H3 119.0 . . ?
C15 C11 C14 122.2(3) . . ?
C15 C11 C16 119.0(3) . . ?
C14 C11 C16 118.7(3) . . ?
C3 C12 C4 113.9(3) . . ?
C3 C12 S1 113.6(2) . . ?
C4 C12 S1 132.4(3) . . ?
C4 C13 C8 120.6(3) . . ?
C4 C13 H4 119.7 . . ?
C8 C13 H4 119.7 . . ?
C20 C14 C11 120.9(4) . . ?
C20 C14 H5 119.6 . . ?
C11 C14 H5 119.6 . . ?
C6 C15 C11 121.1(3) . . ?
C6 C15 H6 119.5 . . ?
C11 C15 H6 119.5 . . ?
C2 C16 C18 121.9(3) . . ?
C2 C16 C11 119.9(3) . . ?
C18 C16 C11 118.2(3) . . ?
C21 C17 C9 121.6(4) . . ?
C21 C17 H7 119.2 . . ?
C9 C17 H7 119.2 . . ?
C22 C18 C16 121.3(4) . . ?
C22 C18 H8 119.4 . . ?
C16 C18 H8 119.4 . . ?
C10 C19 C21 119.6(4) . . ?
C10 C19 H9 120.2 . . ?
C21 C19 H9 120.2 . . ?
C14 C20 C22 120.9(4) . . ?
C14 C20 H10 119.6 . . ?
C22 C20 H10 119.6 . . ?
C17 C21 C19 120.3(4) . . ?
C17 C21 H11 119.8 . . ?
C19 C21 H11 119.8 . . ?
C18 C22 C20 120.0(4) . . ?
C18 C22 H12 120.0 . . ?
C20 C22 H12 120.0 . . ?
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
C5 S2 C3 C12 0.5(2) . . . . ?
C5 S2 C3 C6 174.8(3) . . . . ?
C9 C1 C5 C4 -1.3(5) . . . . ?
C9 C1 C5 S2 -179.2(3) . . . . ?
C13 C4 C5 C1 2.4(5) . . . . ?
C12 C4 C5 C1 -175.5(3) . . . . ?
C13 C4 C5 S2 -179.5(3) . . . . ?
C12 C4 C5 S2 2.6(3) . . . . ?
C3 S2 C5 C1 176.2(3) . . . . ?
C3 S2 C5 C4 -1.8(2) . . . . ?
C12 C3 C6 C15 179.5(3) . . . . ?
S2 C3 C6 C15 5.3(6) . . . . ?
C12 C3 C6 C7 -0.1(4) . . . . ?
S2 C3 C6 C7 -174.4(3) . . . . ?
C16 C2 C7 C6 0.9(6) . . . . ?
C16 C2 C7 S1 179.8(3) . . . . ?
C15 C6 C7 C2 -1.9(5) . . . . ?
C3 C6 C7 C2 177.8(3) . . . . ?
C15 C6 C7 S1 179.0(3) . . . . ?
C3 C6 C7 S1 -1.3(3) . . . . ?
C12 S1 C7 C2 -177.2(3) . . . . ?
C12 S1 C7 C6 1.8(2) . . . . ?
C5 C1 C9 C17 177.6(3) . . . . ?
C5 C1 C9 C8 0.2(5) . . . . ?
C13 C8 C9 C1 -0.1(5) . . . . ?
C10 C8 C9 C1 179.9(4) . . . . ?
C13 C8 C9 C17 -177.7(3) . . . . ?
C10 C8 C9 C17 2.3(5) . . . . ?
C13 C8 C10 C19 178.3(4) . . . . ?
C9 C8 C10 C19 -1.7(6) . . . . ?
C6 C3 C12 C4 -174.4(3) . . . . ?
S2 C3 C12 C4 0.9(3) . . . . ?
C6 C3 C12 S1 1.5(3) . . . . ?
S2 C3 C12 S1 176.9(2) . . . . ?
C13 C4 C12 C3 -179.9(3) . . . . ?
C5 C4 C12 C3 -2.2(4) . . . . ?
C13 C4 C12 S1 5.2(5) . . . . ?
C5 C4 C12 S1 -177.2(3) . . . . ?
C7 S1 C12 C3 -1.9(2) . . . . ?
C7 S1 C12 C4 173.1(3) . . . . ?
C12 C4 C13 C8 175.1(3) . . . . ?
C5 C4 C13 C8 -2.3(5) . . . . ?
C10 C8 C13 C4 -178.8(3) . . . . ?
C9 C8 C13 C4 1.2(5) . . . . ?
C15 C11 C14 C20 179.9(3) . . . . ?
C16 C11 C14 C20 0.5(6) . . . . ?
C7 C6 C15 C11 1.8(5) . . . . ?
C3 C6 C15 C11 -177.9(3) . . . . ?
C14 C11 C15 C6 179.9(3) . . . . ?
C16 C11 C15 C6 -0.7(5) . . . . ?
C7 C2 C16 C18 -179.5(4) . . . . ?
C7 C2 C16 C11 0.3(5) . . . . ?
C15 C11 C16 C2 -0.4(5) . . . . ?
C14 C11 C16 C2 179.1(4) . . . . ?
C15 C11 C16 C18 179.4(3) . . . . ?
C14 C11 C16 C18 -1.1(5) . . . . ?
C1 C9 C17 C21 -178.8(3) . . . . ?
C8 C9 C17 C21 -1.3(5) . . . . ?
C2 C16 C18 C22 -179.5(4) . . . . ?
C11 C16 C18 C22 0.7(6) . . . . ?
C8 C10 C19 C21 -0.1(7) . . . . ?
C11 C14 C20 C22 0.6(6) . . . . ?
C9 C17 C21 C19 -0.5(6) . . . . ?
C10 C19 C21 C17 1.2(6) . . . . ?
C16 C18 C22 C20 0.4(6) . . . . ?
C14 C20 C22 C18 -1.0(6) . . . . ?
_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full 27.48
_diffrn_measured_fraction_theta_full 0.966
_refine_diff_density_max 0.221
_refine_diff_density_min -0.249
_refine_diff_density_rms 0.048