Experimental and Theoretical Charge Density Studies of Chalcogen Bonding and Other Intermolecular Contacts in 4-[[4-(Methoxy)-3-quinolinyl]thio]-3-thiomethylquinoline
Pyziak, Mikołaj; Pyziak, Jadwiga; Hoffmann, Marcin; Kubicki, Maciej; Crystal Growth & Design 15 (2015) 5223–; doi:10.1021/acs.cgd.5b00676

data_4516364
_publ_contact_author
;
Maciej Kubicki   
Faculty of Chemistry 
Adam Mickiewicz University
Grunwaldzka 6              
60-780 Pozna\'n   
Poland             
;
_publ_section_title
;
 Experimental and Theoretical Charge Density Studies of Chalcogen Bonding
 and Other Intermolecular Contacts in
 4-[[4-(Methoxy)-3-quinolinyl]thio]-3-thiomethylquinoline
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5223
_journal_paper_doi               10.1021/acs.cgd.5b00676
_journal_volume                  15
_journal_year                    2015
_chemical_formula_moiety         'C20 H16 N2 O S2'
_chemical_formula_sum            'C20 H16 N2 O S2'
_chemical_formula_weight         364.471
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           MoPro12
_cell_angle_alpha                60.921(10)
_cell_angle_beta                 85.569(12)
_cell_angle_gamma                65.892(9)
_cell_formula_units_Z            2
_cell_length_a                   9.2605(8)
_cell_length_b                   10.5797(12)
_cell_length_c                   10.7704(15)
_cell_measurement_reflns_used    28458
_cell_measurement_temperature    110(1)
_cell_measurement_theta_max      67.2710
_cell_measurement_theta_min      3.0125
_cell_volume                     832.0(2)
_computing_cell_refinement       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_collection       'CrysAlis Pro (Agilent Technologies (2011))'
_computing_data_reduction        'CrysAlis Pro (Agilent Technologies (2011))'
_computing_molecular_graphics    'Mercury (MacRae et al., 2009)'
_computing_structure_refinement
;
SHELXL-2013 (Sheldrick, 2013), oPro (J. Appl. Cryst. 2005, 38, 38-54)
;
_computing_structure_solution    'SIR92 (Altomare et al., 1993)'
_diffrn_ambient_temperature      110(1)
_diffrn_detector_area_resol_mean 8.1956
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.02419
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            82911
_diffrn_reflns_theta_full        50.79
_diffrn_reflns_theta_max         67.52
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    0.33
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.93504
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 
(release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)

Empirical absorption correction using spherical harmonics,
 implemented 
in SCALE3 ABSPACK scaling algorithm.

;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             380
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_ls_extinction_coef       0.03920
_refine_ls_extinction_method     'Isotropic Gaussian'
_refine_ls_goodness_of_fit_ref   3.605
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     929
_refine_ls_number_reflns         28742
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.000
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0391
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0269
_refine_ls_wR_factor_ref         0.0690
_reflns_number_gt                20569
_reflns_number_total             28749
_reflns_threshold_expression     >2.0sigma(I)
_cod_data_source_file            cg5b00676_si_002.cif
_cod_data_source_block           1
_cod_original_cell_volume        831.98(18)
_cod_database_code               4516364