4,4',6,6'-Tetramethyl-2,2'-(ethylenedithio)dipyrimidine
Wu, Guang-Hui; Wu, Xin-Min; Zhang, Jing-Ping; Liu, Tian-Bao; Acta Crystallographica Section E 63 (2007) o3776–o3776; doi:10.1107/S1600536807038858

data_2215304
_publ_section_title
;
 4,4',6,6'-Tetramethyl-2,2'-(ethylenedithio)dipyrimidine
;
_journal_coeditor_code           XU2299
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3776
_journal_page_last               o3776
_journal_paper_doi               10.1107/S1600536807038858
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C14 H18 N4 S2'
_chemical_formula_moiety         'C14 H18 N4 S2'
_chemical_formula_sum            'C14 H18 N4 S2'
_chemical_formula_weight         306.44
_chemical_name_systematic
;
4,4',6,6'-Tetramethyl-2,2'-(ethylenedithio)dipyrimidine
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                85.282(5)
_cell_angle_beta                 83.264(5)
_cell_angle_gamma                89.711(5)
_cell_formula_units_Z            2
_cell_length_a                   8.487(5)
_cell_length_b                   9.167(5)
_cell_length_c                   10.557(5)
_cell_measurement_reflns_used    5112
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      1.9
_cell_volume                     812.9(8)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'SHELXTL (Bruker, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altamore et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Bruker APEXII 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     0.71069
_diffrn_reflns_av_R_equivalents  0.020
_diffrn_reflns_av_sigmaI/netI    0.018
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11764
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.9
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.323
_exptl_absorpt_correction_T_max  0.907
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange-yellow
_exptl_crystal_density_diffrn    1.252
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             324
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.375
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     204
_refine_ls_number_reflns         3721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.375
_refine_ls_R_factor_all          0.052
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0741P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.136
_refine_ls_wR_factor_ref         0.144
_reflns_number_gt                3008
_reflns_number_total             3721
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2299.cif
_cod_data_source_block           I
_cod_database_code               2215304
_cod_database_fobs_code          2215304