2,6-Bis(phenylthiomethyl)pyridine
Tolhurst, Vicki-Anne; Ball, Rachel J.; Genge, Anthony R. J.; Acta Crystallographica Section E 57 (2001) o392–o393; doi:10.1107/S1600536801005293

data_2200342
_publ_section_title
;
 2,6-Bis(phenylthiomethyl)pyridine
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o392
_journal_page_last               o393
_journal_paper_doi               10.1107/S1600536801005293
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C19 H17 N S2'
_chemical_formula_sum            'C19 H17 N S2'
_chemical_formula_weight         323.47
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                112.930(10)
_cell_angle_beta                 100.12(2)
_cell_angle_gamma                102.370(10)
_cell_formula_units_Z            2
_cell_length_a                   10.165(2)
_cell_length_b                   10.365(2)
_cell_length_c                   9.053(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      49.9
_cell_measurement_theta_min      45.2
_cell_volume                     821.7(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 (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
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_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device       'Rigaku AFC-7S'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .7107
_diffrn_reflns_av_R_equivalents  .01
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_diffrn_reflns_limit_k_min       -12
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_diffrn_reflns_limit_l_min       -10
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_diffrn_reflns_theta_min         2.14
_diffrn_standards_decay_%        -1.29
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .319
_exptl_absorpt_correction_T_max  .938
_exptl_absorpt_correction_T_min  .883
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
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_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.008|F|^2^]'
_refine_ls_weighting_scheme      sigma
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_reflns_number_total             2894
_reflns_observed_criterion       F>2\s(F)
_cod_data_source_file            tk6007.cif
_cod_data_source_block           I
_cod_depositor_comments
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The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 39 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

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 
;
_cod_original_cell_volume        821.6(3)
_cod_database_code               2200342