Linear alignment of four sulfur atoms in bis[(8-phenylthio)naphthyl] disulfide: contribution of linear S4 hypervalent four-centre six-electron bond to the structure
Nakanishi, Warô; Hayashi, Satoko; Arai, Takamitsu; Chemical Communications  (2002) 2416–2417; doi:10.1039/b206137f

data_7114247
_publ_section_title
;
 Linear alignment of four sulfur atoms in bis[(8-phenylthio)naphthyl]
 disulfide: contribution of linear S4 hypervalent four-centre six-electron
 bond to the structure
;
_journal_issue                   20
_journal_name_full               'Chemical Communications'
_journal_page_first              2416
_journal_page_last               2417
_journal_paper_doi               10.1039/b206137f
_journal_year                    2002
_chemical_formula_moiety         'C32 H22 S4 '
_chemical_formula_sum            'C32 H22 S4'
_chemical_formula_weight         534.77
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Mon Jun  3 17:53:33 2002'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 106.52(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.420(4)
_cell_length_b                   24.167(5)
_cell_length_c                   10.622(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      14.9
_cell_measurement_theta_min      14.2
_cell_volume                     2564.4(15)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device       'Rigaku AFC5R'
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      -0.01877
_diffrn_orient_matrix_UB_12      -0.04051
_diffrn_orient_matrix_UB_13      0.00237
_diffrn_orient_matrix_UB_21      0.06625
_diffrn_orient_matrix_UB_22      -0.00773
_diffrn_orient_matrix_UB_23      -0.04987
_diffrn_orient_matrix_UB_31      0.07265
_diffrn_orient_matrix_UB_32      -0.00342
_diffrn_orient_matrix_UB_33      0.08456
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.061
_diffrn_reflns_av_sigmaI/netI    0.169
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6372
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.53
_diffrn_standards_decay_%        -72.76
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.391
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.385
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1112.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.51
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.156
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     326
_refine_ls_number_reflns         2502
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0556
_refine_ls_shift/esd_max         0.1670
_refine_ls_shift/esd_mean        0.0020
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00331|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0853
_reflns_number_observed          2502
_reflns_number_total             6054
_reflns_observed_criterion       >1.5sigma(I)
_cod_data_source_file            b206137f.txt
_cod_data_source_block           bis[8-(phenylthio)naphthyl]_1,1'-disulfide_(1a)
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00331|Fo|^2^]' 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) + 0.00331|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2564(1)
_cod_original_sg_symbol_H-M      'P 21/a       '
_cod_original_formula_sum        'C32 H22 S4 '
_cod_database_code               7114247