2,4,6-Trimethyl-1,3,5-tris(2-pyrimidinylthiomethyl)benzene chloroform hemisolvate
Yan, Zheng; Jian-Rong Li; Ya-Bo Xie; Xian-He Bu; Acta Crystallographica Section E 58 (2002) o923–o924; doi:10.1107/S1600536802012680

data_2201674
_publ_section_title
;
 2,4,6-Trimethyl-1,3,5-tris(2-pyrimidinylthiomethyl)benzene chloroform
 hemisolvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o923
_journal_page_last               o924
_journal_paper_doi               10.1107/S1600536802012680
_journal_volume                  58
_journal_year                    2002
_chemical_formula_iupac          'C24 H24 N6 S3, 0.5 CH Cl3'
_chemical_formula_moiety         'C24 H24 N6 S3, 0.5 CH Cl3'
_chemical_formula_sum            'C24.5 H24.5 Cl1.5 N6 S3'
_chemical_formula_weight         552.36
_chemical_melting_point          .468E-305
_chemical_name_systematic
;
1,3,5-Tris(2-pyrimidinylthiomethyl)-2,4,6-Trimethylbenzene
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 110.885(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.957(6)
_cell_length_b                   9.961(3)
_cell_length_c                   16.335(5)
_cell_measurement_reflns_used    10845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.68
_cell_measurement_theta_min      2.35
_cell_volume                     2881.9(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SHELXTL (Bruker,1998)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'Bruker CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_av_sigmaI/netI    0.1589
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11025
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.420
_exptl_absorpt_correction_T_max  0.9207
_exptl_absorpt_correction_T_min  0.8843
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.273
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.438
_refine_diff_density_min         -0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.930
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         4853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.930
_refine_ls_R_factor_all          0.1947
_refine_ls_R_factor_gt           0.0699
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.06P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1802
_reflns_number_gt                1832
_reflns_number_total             4853
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ww6017.cif
_cod_data_source_block           I
_cod_original_cell_volume        2881.9(16)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C24.50 H24.50 Cl1.50 N6 S3'
_cod_database_code               2201674
_cod_database_fobs_code          2201674