3,5-Difluorophenyl phenyl sulfone
Grossie, David A; Fossum, Eric; Elsen, Andrea; Meyer, Tricia; Acta Crystallographica Section E 64 (2008) o2207–; doi:10.1107/S1600536808034302

data_2219868
_publ_section_title
;
 3,5-Difluorophenyl phenyl sulfone
;
_journal_coeditor_code           HB2817
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2207
_journal_paper_doi               10.1107/S1600536808034302
_journal_volume                  64
_journal_year                    2008
_chemical_formula_moiety         'C12 H8 F2 O2 S'
_chemical_formula_sum            'C12 H8 F2 O2 S'
_chemical_formula_weight         254.24
_chemical_melting_point          373
_chemical_name_common            '3,5-Difluorophenyl sulfone'
_chemical_name_systematic
;
3,5-Difluorophenyl phenyl sulfone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 108.17(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.328(6)
_cell_length_b                   14.256(9)
_cell_length_c                   7.641(4)
_cell_measurement_reflns_used    2499
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.97
_cell_measurement_theta_min      2.51
_cell_volume                     1068.9(11)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2003)'
_computing_data_collection       'SMART (Bruker, 2003)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2003)'
_computing_molecular_graphics
;
Mercury (Macrae <i>et al.</i>,  2006) and OSCAIL (McArdle, 1995)
;
_computing_publication_material
'enCIFer (Allen <i>et al.</i> 2004) and publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9888
_diffrn_reflns_theta_full        29.01
_diffrn_reflns_theta_max         29.01
_diffrn_reflns_theta_min         2.08
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.368
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     154
_refine_ls_number_reflns         2841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0494
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0653P)^2^+0.8586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1376
_reflns_number_gt                2312
_reflns_number_total             2841
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2817.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2219868
_cod_database_fobs_code          2219868