The crystal structure of 2-((3-methylthiophen-2-yl)methylene)malononitrile, C9H6N2S
Al-Sehemi, Abdullah G.; Pannipara, Mehboobali; Asiri, Abdullah M.; Arshad, Muhammad Nadeem; Kalam, Abul; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 327–328; doi:10.1515/ncrs-2018-0379

data_8105632
_publ_section_title
;
 The crystal structure of
 2-((3-methylthiophen-2-yl)methylene)malononitrile, C9H6N2S
;
_journal_issue                   2
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              327
_journal_page_last               328
_journal_paper_doi               10.1515/ncrs-2018-0379
_journal_volume                  234
_journal_year                    2019
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C9 H6 N2 S'
_chemical_formula_sum            'C9 H6 N2 S'
_chemical_formula_weight         174.22
_chemical_name_common
;
[(3-Methylthiophen-2-yl)methylidene]propanedinitrile
;
_chemical_name_systematic
;
[(3-Methylthiophen-2-yl)methylidene]propanedinitrile
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                86.522(11)
_cell_angle_beta                 87.209(10)
_cell_angle_gamma                80.673(10)
_cell_formula_units_Z            2
_cell_length_a                   3.9497(4)
_cell_length_b                   9.0268(13)
_cell_length_c                   12.2935(16)
_cell_measurement_reflns_used    1122
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.0992
_cell_measurement_theta_min      2.8966
_cell_volume                     431.37(10)
_computing_cell_refinement       'CrysAlis PRO (Agilent, 2012)'
_computing_data_collection       'CrysAlis PRO (Agilent, 2012)'
_computing_data_reduction        'CrysAlis PRO (Agilent, 2012)'
_computing_molecular_graphics    'ORTEP [4] and PLATON [5]'
_computing_structure_refinement  'SHELXL-2016/16 (Sheldrick, 2015)[3]'
_computing_structure_solution    'SHELXL-2016/16 (Sheldrick, 2015)[2]'
_diffrn_ambient_temperature      296(3)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.856
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas, CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_unetI/netI     0.0435
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3141
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         29.133
_diffrn_reflns_theta_min         2.900
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.315
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.20 (release 27-06-2012 CrysAlis171 .NET)
(compiled Jul 11 2012,15:38:31)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             180
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.218
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details .
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2002
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0496
_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^)+(0.015P)^2^+3.2P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1098
_refine_ls_wR_factor_ref         0.1227
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1432
_reflns_number_total             2002
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2018-0379_suppl.cif
_cod_data_source_block           exp_1115
_cod_database_code               8105632