2-(1,3-Dithiol-2-ylidene)-1,3-dithiole-4-carbaldehyde
Zeller, Matthias; Azov, Vladimir A.; Acta Crystallographica Section E 69 (2013) o1157–; doi:10.1107/S160053681301711X

data_2238227
_publ_section_title
;
 2-(1,3-Dithiol-2-ylidene)-1,3-dithiole-4-carbaldehyde
;
_journal_coeditor_code           PK2488
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1157
_journal_paper_doi               10.1107/S160053681301711X
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C7 H4 O S4'
_chemical_formula_moiety         'C7 H4 O S4'
_chemical_formula_sum            'C7 H4 O S4'
_chemical_formula_weight         232.34
_chemical_melting_point          383
_chemical_name_common
;
4-Formyltetrathiafulvalene
;
_chemical_name_systematic
;
2-(1,3-Dithiol-2-ylidene)-1,3-dithiole-4-carbaldehyde
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2012
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   3.8466(3)
_cell_length_b                   7.4052(7)
_cell_length_c                   30.577(3)
_cell_measurement_reflns_used    4789
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.4310
_cell_measurement_theta_min      2.8302
_cell_volume                     870.98(14)
_computing_cell_refinement       '<i>APEX2</i> (Bruker, 2012)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2012)'
_computing_data_reduction        '<i>APEX2</i> (Bruker, 2012)'
_computing_molecular_graphics
;
<i>ORTEP-3 for Windows</i> (Farrugia, 2012) and <i>Mercury</i> (Macrae
<i>et
al.</i>, 2006)
;
_computing_publication_material
;
<i>publCIF</i> (Westrip, 2010) and <i>enCIFer</i> (Allen  <i>et al.</i>,
2004)
;
_computing_structure_refinement
;
<i>SHELXL2013</i> (Sheldrick, 2013) and
<i>SHELXLE</i> (H\"ubschle <i>et al.</i>, 2011)
;
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.947
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
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_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            6998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.892
_diffrn_reflns_theta_min         1.332
_exptl_absorpt_coefficient_mu    1.030
_exptl_absorpt_correction_T_max  0.7463
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_exptl_absorpt_correction_type   multi-scan
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_exptl_crystal_density_diffrn    1.772
_exptl_crystal_description       plate
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_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.130
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_refine_diff_density_min         -0.246
_refine_ls_abs_structure_details
;
Flack x determined using 985 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons & Flack, 2004), 1024 Friedel pairs.
;
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     109
_refine_ls_number_reflns         2734
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0237
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[\s^2^(Fo^2^)+(0.0237P)^2^+0.4121P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0565
_refine_ls_wR_factor_ref         0.0573
_reflns_number_gt                2663
_reflns_number_total             2734
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            pk2488.cif
_cod_data_source_block           I
_cod_original_cell_volume        870.99(13)
_cod_database_code               2238227
_cod_database_fobs_code          2238227
_shelx_estimated_absorpt_t_min   0.627
_shelx_estimated_absorpt_t_max   0.878
_shelx_res_checksum              60064
_shelxl_version_number           .000002012