1,2-Diphenyl-2-(phenyldiazenyl)-2-tosylethanone, an example of a fungicide containing a sulfonyl group
Wolf, Wojciech M.; Acta Crystallographica Section C 56 (2000) 1444–1446; doi:10.1107/S0108270100011537

data_2011587
_publ_section_title
;
 1,2-Diphenyl-2-(phenyldiazenyl)-2-tosylethanone, an example of a
 fungicide containing a sulfonyl group
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1444
_journal_page_last               1446
_journal_paper_doi               10.1107/S0108270100011537
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C27 H22 N2 O3 S'
_chemical_formula_sum            'C27 H22 N2 O3 S'
_chemical_formula_weight         454.53
_chemical_name_systematic
;
1,2-Diphenyl-2-(phenyldiazenyl)-2-tosylethanone
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.240(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.824(2)
_cell_length_b                   17.573(2)
_cell_length_c                   11.960(2)
_cell_measurement_reflns_used    80
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      12
_cell_measurement_theta_min      5
_cell_volume                     2331.6(6)
_computing_cell_refinement       KM-4
_computing_data_collection       'KM-4 (Kuma Diffraction, 1991)'
_computing_data_reduction        'Dataproc 9.0 (Ga\/ldecki et al., 1995)'
_computing_molecular_graphics    'InsightII (MSI, 1997) and XP (Siemens, 1990)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full .956
_diffrn_measured_fraction_theta_max .956
_diffrn_measurement_device_type  'KUMA Diffraction KM-4'
_diffrn_measurement_method       \w--2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  .0255
_diffrn_reflns_av_sigmaI/netI    .0273
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9632
_diffrn_reflns_theta_full        80.88
_diffrn_reflns_theta_max         80.88
_diffrn_reflns_theta_min         3.98
_diffrn_standards_decay_%        4
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.487
_exptl_absorpt_correction_T_max  .621
_exptl_absorpt_correction_T_min  .522
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(XEMP; Siemens, 1991)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'ellipsoidal shape'
_exptl_crystal_F_000             952
_exptl_crystal_size_max          .49
_exptl_crystal_size_mid          .41
_exptl_crystal_size_min          .32
_exptl_crystal_size_rad          .40
_refine_diff_density_max         .406
_refine_diff_density_min         -.274
_refine_ls_extinction_coef       .0011(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5074
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          .0564
_refine_ls_R_factor_gt           .0418
_refine_ls_shift/su_max          .034
_refine_ls_shift/su_mean         .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.2920P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1329
_reflns_number_gt                3880
_reflns_number_total             5074
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            av1053.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.2920P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(Fo^2^)+(0.0684P)^2^+0.2920P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011587
_cod_database_fobs_code          2011587