Crystal Structure of (4-Fluorophenyl)(2-(methylthio)thiophen-3-yl)methanone
NAGARAJU, S.; SRIDHAR, M. A.; SREENATHA, N. R.; PRADEEPA KUMARA, C. S.; SADASHIVA, M. P.; X-ray Structure Analysis Online 34 (2018) 13–; doi:10.2116/xraystruct.34.13

data_1551549
_publ_section_related_literature
;
Chandra, Raghu, K., Srikantamurthy, N., Umesha, K. B., Palani, K.
 & Mahendra, M. (2013). <i>Acta Cryst.</i> E<b>69</b>, o388.
;
_publ_section_title
;
 Crystal Structure of
 (4-Fluorophenyl)(2-(methylthio)thiophen-3-yl)methanone
;
_publ_section_keywords
;
crystal structure, dihedral angle, Hirshfeld surfaces.
;
_journal_issue                   0
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              13
_journal_paper_doi               10.2116/xraystruct.34.13
_journal_volume                  34
_journal_year                    2018
_chemical_formula_moiety         'C12 H9 F O S2'
_chemical_formula_sum            'C12 H9 F O S2'
_chemical_formula_weight         252.33
_chemical_name_systematic
; 
 (4-fluorophenyl)(2-(methylthio)thiophen-3-yl)methanone
;
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'June 17, 2013'
_audit_creation_method           'from SHELXL-97'
_audit_update_record
;
;
_cell_angle_alpha                90.00
_cell_angle_beta                 94.198(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.4232(4)
_cell_length_b                   14.1405(6)
_cell_length_c                   7.5318(4)
_cell_measurement_reflns_used    5639
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      3.07
_cell_volume                     576.04(6)
_computing_cell_refinement       'SHELXL-97 (Sheldrick, 1997)'
_computing_data_collection       '<i>APEX<i> (Bruker, 1999)'
_computing_data_reduction        '<i>SAINT<i> (Bruker, 1999)'
_computing_molecular_graphics
'<i>PLATON<i>(Spek, 2003); <i>ORTEP-II<I>(Johnson, 1976)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_detector_area_resol_mean 0.8400
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  '<i>APEX<i> (Bruker, 1999)'
_diffrn_measurement_method       '<i>SAINT<i> (Bruker, 1999)'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5639
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.07
_diffrn_standards_interval_count 400
_diffrn_standards_interval_time  0
_diffrn_standards_number         2018
_exptl_absorpt_coefficient_mu    0.448
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_correction_T_min  0.944
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   'North et al., 1967'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             260
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.125
_refine_diff_density_min         -0.117
_refine_diff_density_rms         0.029
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.10(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         2018
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0447P)^2^+0.0557P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0806
_refine_ls_wR_factor_ref         0.0830
_reflns_number_gt                1911
_reflns_number_total             2018
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            34_13_1.txt
_cod_data_source_block           global
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/andrius/struct/COD-crude-data/automatic-downloads/current/J-STAGE/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 6524 2018-11-02 12:15:13Z antanas 
;
_cod_original_cell_volume        576.04(5)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               1551549