C[tripleC—H···N hydrogen bonding in 3-methylthio-4-propargylthioquinoline
Boryczka, Stanisław; Schreurs, Antoine M. M.; Kroon, Jan; Steiner, Thomas; Acta Crystallographica Section C 56 (2000) 263–264; doi:10.1107/S0108270199016297

data_2010615
_publ_section_title
;
 C[tripleC---H&#x00B7;&#x00B7;&#x00B7;N hydrogen bonding in
 3-methylthio-4-propargylthioquinoline
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              263
_journal_page_last               264
_journal_paper_doi               10.1107/S0108270199016297
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          'C13 H11 N S2'
_chemical_formula_moiety         'C13 H11 N S2'
_chemical_formula_sum            'C13 H11 N S2'
_chemical_formula_weight         245.35
_chemical_name_systematic
;
3-methylthio-4-propargylthioquinoline
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                107.57(3)
_cell_angle_beta                 100.99(3)
_cell_angle_gamma                94.57(3)
_cell_formula_units_Z            2
_cell_length_a                   7.448(3)
_cell_length_b                   8.514(3)
_cell_length_c                   9.786(3)
_cell_measurement_reflns_used    37
_cell_measurement_temperature    125
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      3.8
_cell_volume                     574.5(4)
_computing_cell_refinement       EVAL14
_computing_data_collection       'EVAL14 (Duisenberg, 1998)'
_computing_data_reduction        EVAL14
_computing_publication_material
' SHELXL97, ORTEPII (Johnson, 1976), PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      123=5
_diffrn_measured_fraction_theta_full .992
_diffrn_measured_fraction_theta_max .992
_diffrn_measurement_device_type  'Nonius Kappa CCD diffractometer'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0363
_diffrn_reflns_av_sigmaI/netI    .0210
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3618
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    .432
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.418
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             256
_exptl_crystal_size_max          .25
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .10
_refine_diff_density_max         .930
_refine_diff_density_min         -.464
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     157
_refine_ls_number_reflns         2616
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.098
_refine_ls_R_factor_all          .0624
_refine_ls_R_factor_gt           .0530
_refine_ls_shift/su_max          .000
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0387P)^2^+1.3190P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1271
_reflns_number_gt                2315
_reflns_number_total             2616
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1124.cif
_cod_data_source_block           I
_cod_original_cell_volume        574.4(4)
_cod_database_code               2010615
_cod_database_fobs_code          2010615