Synthesis, Structure, and Bonding of 1-Oxa-6,6aλ(4)- chalcogenopentalenes and Related Derivatives; The Role of Intramolecular Coordination.
Prasad, Poonam Rajesh; Selvakumar, Karuthapandi; Singh, Harkesh B.; Butcher, Ray J.; The Journal of organic chemistry 81 (2016) 3214–3226; doi:10.1021/acs.joc.6b00173

data_4036645
_publ_section_title
;
 Synthesis, Structure, and Bonding of 1-Oxa-6,6a\l(4)-
 chalcogenopentalenes and Related Derivatives; The Role of Intramolecular
 Coordination.
;
_journal_issue                   8
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              3214
_journal_page_last               3226
_journal_paper_doi               10.1021/acs.joc.6b00173
_journal_volume                  81
_journal_year                    2016
_chemical_formula_moiety         'C8 H8 O S2'
_chemical_formula_sum            'C8 H8 O S2'
_chemical_formula_weight         184.26
_space_group_IT_number           2
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
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_cell_angle_beta                 89.920(9)
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_cell_formula_units_Z            2
_cell_length_a                   6.8851(9)
_cell_length_b                   7.9251(12)
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_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.1915
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_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
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_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
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_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
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_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.5081
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_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini'
_diffrn_measurement_method       '\w scans'
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_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0449
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_diffrn_reflns_theta_min         5.21
_exptl_absorpt_coefficient_mu    0.595
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_exptl_absorpt_correction_T_min  0.79763
_exptl_absorpt_correction_type   multi-scan
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug  2 2010,13:00:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.525
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_exptl_crystal_description       chunk
_exptl_crystal_F_000             192
_exptl_crystal_size_max          0.51
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_exptl_crystal_size_min          0.33
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0888P)^2^] where P=(Fo^2^+2Fc^2^)/3'
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_refine_ls_wR_factor_ref         0.1405
_reflns_number_gt                1687
_reflns_number_total             1889
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jo6b00173_si_002.cif
_cod_data_source_block           33
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        401.21(9)
_cod_database_code               4036645