#------------------------------------------------------------------------------
#$Date: 2016-02-16 18:55:33 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176466 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/17/8101718.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_8101718
loop_
_publ_author_name
'F.-L. Yang'
'S.-J. Cao'
'Z.-J. Liu'
'M.-W. Ding'
_publ_section_title
;
Crystal structure of 5-phenylmethylidene-3-(2'-fluorobenzyl)-2-thio-
4-imidazolidinone, C₁₇H₁₃FN₂OS
;
_journal_issue                   1
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              119
_journal_page_last               120
_journal_volume                  220
_journal_year                    2005
_chemical_formula_sum            'C17 H13 F N2 O S'
_chemical_formula_weight         312.37
_chemical_name_systematic
;
5-phenylmethylidene-3-(2'-fluorobenzyl)-2-thio-4-imidazolidinone
;
_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                85.153(6)
_cell_angle_beta                 78.525(6)
_cell_angle_gamma                79.650(6)
_cell_formula_units_Z            2
_cell_length_a                   6.465(3)
_cell_length_b                   10.658(4)
_cell_length_c                   11.080(4)
_cell_measurement_reflns_used    4257
_cell_measurement_temperature    293(2)
_cell_volume                     735.1(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL-Plus
_computing_publication_material  ????
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       omega
_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  0.0192
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4257
_diffrn_reflns_theta_full        26.43
_diffrn_reflns_theta_max         26.43
_diffrn_reflns_theta_min         1.94
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.234
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '?SADABS (Bruker, 2002)?'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.214
_refine_diff_density_min         -0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         2986
_refine_ls_number_restraints     314
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.072
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.????P)²+0.????P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0951
_reflns_number_gt                2986
_reflns_number_total             2986
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            1267-1455.cff
_cod_data_source_block           cd23303
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' 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 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C17 H13 F1 N2 O1 S1'
_cod_database_code               8101718
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.3118(1) 0.5668(1) 0.8619(1) 0.051(1) Uani 1 2 i d . . .
O1 O -0.0507(2) 0.1870(1) 0.8920(1) 0.054(1) Uani 1 2 i d . . .
N1 N 0.0984(2) 0.3717(1) 0.8551(1) 0.039(1) Uani 1 2 i d . . .
N2 N 0.3299(2) 0.3337(1) 0.9796(1) 0.041(1) Uani 1 2 i d . . .
C1 C 0.2478(3) 0.4224(2) 0.8996(1) 0.038(1) Uani 1 2 i d . . .
C2 C 0.0757(3) 0.2511(2) 0.9103(1) 0.040(1) Uani 1 2 i d . . .
C3 C 0.2343(3) 0.2239(2) 0.9928(1) 0.039(1) Uani 1 2 i d . . .
C4 C 0.2631(3) 0.1150(2) 1.0626(2) 0.041(1) Uani 1 2 i d . . .
C5 C 0.4081(3) 0.0743(2) 1.1489(2) 0.039(1) Uani 1 2 i d . . .
C6 C 0.3631(3) -0.0233(2) 1.2381(2) 0.051(1) Uani 1 2 i d . . .
C7 C 0.4914(4) -0.0614(2) 1.3244(2) 0.064(1) Uani 1 2 i d . . .
C8 C 0.6677(4) -0.0053(2) 1.3237(2) 0.063(1) Uani 1 2 i d . . .
C9 C 0.7185(3) 0.0885(2) 1.2346(2) 0.056(1) Uani 1 2 i d . . .
C10 C 0.5909(3) 0.1273(2) 1.1472(2) 0.046(1) Uani 1 2 i d . . .
C11 C -0.0328(3) 0.4357(2) 0.7669(2) 0.043(1) Uani 1 2 i d . . .
C12 C 0.0418(7) 0.3803(5) 0.6407(3) 0.041(2) Uani 1 2 i d . . .
C13 C 0.2482(6) 0.3829(5) 0.5753(4) 0.056(1) Uani 1 2 i d . . .
C14 C 0.3127(7) 0.3308(5) 0.4602(4) 0.074(2) Uani 1 2 i d . . .
C15 C 0.1707(8) 0.2762(5) 0.4105(3) 0.088(2) Uani 1 2 i d . . .
C16 C -0.0357(8) 0.2736(4) 0.4759(4) 0.076(2) Uani 1 2 i d . . .
C17 C -0.1002(6) 0.3256(4) 0.5910(3) 0.049(1) Uani 1 2 i d . . .
F2 F -0.2940(3) 0.3172(2) 0.6557(2) 0.086(1) Uani 1 2 i d . . .
H2 H 0.4290 0.3434 1.0178 0.049 Uiso 1 2 i d . . .
H4 H 0.1767 0.0564 1.0545 0.049 Uiso 1 2 i d . . .
H6 H 0.2454 -0.0626 1.2391 0.062 Uiso 1 2 i d . . .
H7 H 0.4588 -0.1257 1.3837 0.077 Uiso 1 2 i d . . .
H8 H 0.7521 -0.0305 1.3832 0.076 Uiso 1 2 i d . . .
H9 H 0.8387 0.1256 1.2332 0.067 Uiso 1 2 i d . . .
H10 H 0.6276 0.1895 1.0866 0.055 Uiso 1 2 i d . . .
H11A H -0.0248 0.5261 0.7598 0.052 Uiso 1 2 i d . . .
H11B H -0.1810 0.4265 0.7973 0.052 Uiso 1 2 i d . . .
H13 H 0.3432 0.4194 0.6085 0.067 Uiso 1 2 i d . . .
H14 H 0.4508 0.3326 0.4165 0.089 Uiso 1 2 i d . . .
H15 H 0.2139 0.2413 0.3335 0.106 Uiso 1 2 i d . . .
H16 H -0.1307 0.2370 0.4426 0.091 Uiso 1 2 i 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
