2,4,6-Tris(1-oxo-2-pyridylsulfanylmethyl)mesitylene methanol solvate
Ravindran Durai Nayagam, B.; Jebas, Samuel Robinson; Ravi Samuelraj, C.; Schollmeyer, Dieter; Acta Crystallographica Section E 64 (2008) o1036–o1037; doi:10.1107/S1600536808013081

data_2218300
_publ_section_title
;
 2,4,6-Tris(1-oxo-2-pyridylsulfanylmethyl)mesitylene methanol solvate
;
_journal_coeditor_code           AT2565
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1036
_journal_page_last               o1037
_journal_paper_doi               10.1107/S1600536808013081
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'C27 H27 N3 O3 S3, C H4 O'
_chemical_formula_moiety         'C27 H27 N3 O3 S3, C H4 O'
_chemical_formula_sum            'C28 H31 N3 O4 S3'
_chemical_formula_weight         569.74
_chemical_name_systematic
;
2,4,6-Tris(1-oxo-2-pyridylsulfanylmethyl)mesitylene methanol solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 91.733(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9644(17)
_cell_length_b                   14.9129(8)
_cell_length_c                   15.467(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      69
_cell_measurement_theta_min      61
_cell_volume                     2758.4(6)
_computing_cell_refinement       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_collection       'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_data_reduction        'CAD-4 Software (Enraf--Nonius, 1989)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Enraf--Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            5226
_diffrn_reflns_theta_full        69.92
_diffrn_reflns_theta_max         69.92
_diffrn_reflns_theta_min         3.7
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.782
_exptl_absorpt_correction_T_max  0.8421
_exptl_absorpt_correction_T_min  0.2957
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>,  1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.485
_refine_diff_density_min         -0.321
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     347
_refine_ls_number_reflns         5226
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_gt           0.0508
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0834P)^2^+0.7123P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1504
_reflns_number_gt                4156
_reflns_number_total             5226
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2565.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2218300
_cod_database_fobs_code          2218300