2-[(5-Methylthiophen-2-yl)methylidene]malononitrile
Liu, Xuewei; Chen, Zhengbang; Cao, Weiwei; Gan, Haifeng; Guo, Kai; Acta Crystallographica Section E 69 (2013) o1003–; doi:10.1107/S1600536813014487

data_2238147
_publ_section_title
;
 2-[(5-Methylthiophen-2-yl)methylidene]malononitrile
;
_journal_coeditor_code           DS2229
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1003
_journal_paper_doi               10.1107/S1600536813014487
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C9 H6 N2 S'
_chemical_formula_moiety         'C9 H6 N2 S'
_chemical_formula_sum            'C9 H6 N2 S'
_chemical_formula_weight         174.22
_chemical_name_systematic
;
2-[(5-Methylthiophen-2-yl)methylidene]malononitrile
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                81.10(3)
_cell_angle_beta                 80.71(3)
_cell_angle_gamma                86.70(3)
_cell_formula_units_Z            4
_cell_length_a                   9.1120(18)
_cell_length_b                   9.9380(2)
_cell_length_c                   10.1350(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     894.3(2)
_computing_cell_refinement       'CAD-4 EXPRESS (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1989)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_full        25.37
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  0.9703
_exptl_absorpt_correction_T_min  0.9145
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
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_refine_ls_extinction_method     none
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_refine_ls_number_reflns         3247
_refine_ls_number_restraints     0
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_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ds2229.cif
_cod_data_source_block           I
_cod_original_cell_volume        894.3(3)
_cod_database_code               2238147
_cod_database_fobs_code          2238147