3,5-Bis(trifluoromethyl)phenyl 4-methylbenzenesulfonate
Olszowy, Aleksandra; Siodłak, Dawid; Zarychta, Bartosz; IUCrData 2 (2017) x170981–; doi:10.1107/S2414314617009816

data_1546633
_publ_section_title
;
 3,5-Bis(trifluoromethyl)phenyl 4-methylbenzenesulfonate
;
_journal_coeditor_code           BT4055
_journal_issue                   7
_journal_name_full               IUCrData
_journal_page_first              x170981
_journal_paper_doi               10.1107/S2414314617009816
_journal_volume                  2
_journal_year                    2017
_chemical_formula_iupac          'C15 H10 F6 O3 S'
_chemical_formula_moiety         'C15 H10 F6 O3 S'
_chemical_formula_sum            'C15 H10 F6 O3 S'
_chemical_formula_weight         384.29
_chemical_name_systematic
;
3,5-Bis(trifluoromethyl)phenyl 4-methylbenzenesulfonate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                103.519(3)
_cell_angle_beta                 99.935(3)
_cell_angle_gamma                105.188(3)
_cell_formula_units_Z            2
_cell_length_a                   8.2805(3)
_cell_length_b                   8.6053(3)
_cell_length_c                   12.2396(4)
_cell_measurement_reflns_used    5437
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      25.987
_cell_measurement_theta_min      3.469
_cell_volume                     792.56(5)
_computing_cell_refinement
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_collection
;
CrysAlis CCD (Oxford Diffraction, 2008)
;
_computing_data_reduction
;
CrysAlis RED (Oxford Diffraction, 2008)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS2014 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector_area_resol_mean '1024 x 1024 with blocks 2 x 2'
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0125
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            5437
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.987
_diffrn_reflns_theta_min         3.469
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.282
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             388
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.370
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3070
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0361
_refine_ls_R_factor_gt           0.0298
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0445P)^2^+0.1137P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0781
_refine_ls_wR_factor_ref         0.0802
_reflns_number_gt                2614
_reflns_number_total             3070
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bt4055sup1.cif
_cod_data_source_block           I
_cod_database_code               1546633
_cod_database_fobs_code          1546633
_shelx_hkl_checksum              68662
_shelx_res_checksum              61512
_shelxl_version_number           .2013