Bis[4-(4-aminophenylsulfanyl)phenyl] ketone
Zhang, Gang; Wang, Yan-lun; Long, Sheng-ru; Yang, Jie; Acta Crystallographica Section E 65 (2009) o1251–; doi:10.1107/S1600536809016948

data_2222125
_publ_section_title
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 Bis[4-(4-aminophenylsulfanyl)phenyl] ketone
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_journal_coeditor_code           RZ2311
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1251
_journal_paper_doi               10.1107/S1600536809016948
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C25 H20 N2 O S2'
_chemical_formula_moiety         'C25 H20 N2 O S2'
_chemical_formula_sum            'C25 H20 N2 O S2'
_chemical_formula_weight         428.55
_chemical_name_common            4,4'-bis(4-aminophenylthio)benzophenone
_chemical_name_systematic
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Bis[4-(4-aminophenylsulfanyl)phenyl) ketone
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 110.64(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.945(3)
_cell_length_b                   6.025(2)
_cell_length_c                   20.793(5)
_cell_measurement_reflns_used    31
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      9.36
_cell_measurement_theta_min      4.31
_cell_volume                     2221.0(11)
_computing_cell_refinement       'DIFRAC (Gabe <i>et al.</i>, 1993)'
_computing_data_collection       'DIFRAC (Gabe <i>et al.</i>, 1993)'
_computing_data_reduction        'NRCVAX (Gabe <i>et al.</i>, 1989)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_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  0.0100
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2261
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         2.09
_diffrn_standards_decay_%        2.361
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.259
_exptl_absorpt_correction_T_max  0.8992
_exptl_absorpt_correction_T_min  0.8773
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details   '(WinGX; Farrugia, 1999)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             896
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.224
_refine_diff_density_min         -0.300
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         1990
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0767
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0979P)^2^+0.2492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1323
_refine_ls_wR_factor_ref         0.1456
_reflns_number_gt                1441
_reflns_number_total             1990
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            rz2311.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2221.1(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2222125
_cod_database_fobs_code          2222125