5-(2-Naphthyl)thio-1-phenyltetrazole: Chemical Reactivity and Electronic Effects of Conjugation through Sulfur
Alves, J. A. C.; Dillon, C. J.; Johnstone, R. A. W.; Acta Crystallographica Section C 52 (1996) 3163–3165; doi:10.1107/S0108270196010839

data_2005736
_publ_section_title
;
 5-(2-Naphthyl)thio-1-phenyltetrazole: Chemical Reactivity and
 Electronic Effects of Conjugation through Sulfur
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              3163
_journal_page_last               3165
_journal_paper_doi               10.1107/S0108270196010839
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C17 H12 N4 S'
_chemical_formula_moiety         'C17 H12 N4 S'
_chemical_formula_sum            'C17 H12 N4 S'
_chemical_formula_weight         304.369
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4.00
_cell_length_a                   11.911(9)
_cell_length_b                   15.794(8)
_cell_length_c                   7.468(14)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    153
_cell_measurement_theta_max      6.20
_cell_measurement_theta_min      3.46
_cell_volume                     1405(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN PROCESS (Molecular Structure Corporation, 1993)'
_computing_publication_material  'TEXSAN FINISH'
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_diffrn_ambient_temperature      153
_diffrn_measurement_device       'Rigaku AFC-6S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.015
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
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_diffrn_reflns_limit_l_min       0
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_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%
'intensity variation +-15% (due to icing of crystal)'
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.2205
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_refine_diff_density_max         0.38
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_refine_ls_abs_structure_details 'not determined'
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'H atoms from \D\r synthesis, then riding model'
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_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
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_reflns_number_total             1459
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            bm1096.cif
_cod_data_source_block           CJD1
_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 '4Fo^2^/\s^2^(Fo^2^)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 4Fo^2^/\s^2^(Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1404(2)
_cod_database_code               2005736