Crystal structure of 5-phenylmethylidene-3-(2'-fluorobenzyl)-2-thio- 4-imidazolidinone, C~17~H~13~FN~2~OS
F.-L. Yang; S.-J. Cao; Z.-J. Liu; M.-W. Ding; Zeitschrift für Kristallographie - New Crystal Structures 220 (2005) 119–120; doi:

data_8101718
_publ_section_title
;
Crystal structure of 5-phenylmethylidene-3-(2'-fluorobenzyl)-2-thio-
4-imidazolidinone, C~17~H~13~FN~2~OS
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur 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/[\s^2^(Fo^2^)+(0.????P)^2^+0.????P] where P=(Fo^2^+2Fc^2^)/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