Hydrogen bonding in two salts of 3-methylthio-4-(propargylthio)quinoline
Boryczka, Stanisław; Steiner, Thomas; Acta Crystallographica Section C 56 (2000) 1139–1141; doi:10.1107/S0108270100008271

data_2011305
_publ_section_title
;
 Hydrogen bonding in two salts of
 3-methylthio-4-(propargylthio)quinoline
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1139
_journal_page_last               1141
_journal_paper_doi               10.1107/S0108270100008271
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C13 H12 N S2 + , C2 Cl3 O2 -'
_chemical_formula_sum            'C15 H12 Cl3 N O2 S2'
_chemical_formula_weight         408.73
_chemical_name_systematic
;
 4-Methylthio-3-propargylthioquinolinium trichloroacetate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.67(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.430(11)
_cell_length_b                   5.338(3)
_cell_length_c                   36.66(3)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15.1
_cell_measurement_theta_min      5.0
_cell_volume                     3534(4)
_computing_cell_refinement       'please provide details'
_computing_data_collection       'please provide details'
_computing_data_reduction        'please provide details'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measured_fraction_theta_full .994
_diffrn_measured_fraction_theta_max .994
_diffrn_measurement_device_type  'STOE four-circle'
_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  .032
_diffrn_reflns_av_sigmaI/netI    .042
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            4098
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.13
_diffrn_standards_decay_%        6
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .761
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.537
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1664
_exptl_crystal_size_max          1.2
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .05
_refine_diff_density_max         .56
_refine_diff_density_min         -.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     224
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          .093
_refine_ls_R_factor_gt           .056
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0764P)^2^+5.2477P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .165
_reflns_number_gt                2781
_reflns_number_total             4031
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            de1147.cif
_cod_data_source_block           III
_cod_original_cell_volume        3533(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011305
_cod_database_fobs_code          2011305