2,3,5,6-Tetrakis(phenoxymethyl)pyrazine and 2,3,5,6-tetrakis(phenylsulfanylmethyl)pyrazine
Tokouré Assoumatine; Gilles Gasser; Helen Stoeckli-Evans; Acta Crystallographica Section C 63 (2007) o219–o222; doi:10.1107/S010827010700710X

data_2015894
_publ_section_title
;
 2,3,5,6-Tetrakis(phenoxymethyl)pyrazine and
 2,3,5,6-tetrakis(phenylsulfanylmethyl)pyrazine
;
_journal_coeditor_code           GA3041
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o219
_journal_page_last               o222
_journal_paper_doi               10.1107/S010827010700710X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C32 H28 N2 S4'
_chemical_formula_moiety         'C32 H28 N2 S4'
_chemical_formula_sum            'C32 H28 N2 S4'
_chemical_formula_weight         568.80
_chemical_name_systematic
;
2,3,5,6-tetrakis(phenylsulfanylmethyl)pyrazine
;
_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                91.152(10)
_cell_angle_beta                 102.748(8)
_cell_angle_gamma                107.217(8)
_cell_formula_units_Z            1
_cell_length_a                   6.4278(7)
_cell_length_b                   9.7152(12)
_cell_length_c                   12.0602(12)
_cell_measurement_reflns_used    13043
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      29.58
_cell_measurement_theta_min      1.74
_cell_volume                     698.69(14)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2006)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2006)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and MERCURY (Macrae <i>et al.</i>,  2006)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Stoe IPDS-2'
_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  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0240
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13473
_diffrn_reflns_theta_full        29.26
_diffrn_reflns_theta_max         29.26
_diffrn_reflns_theta_min         1.74
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.365
_exptl_absorpt_correction_T_max  0.956
_exptl_absorpt_correction_T_min  0.741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(PLATON; Spek, 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             298
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.253
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         3763
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0330
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0383P)^2^+0.2065P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0792
_refine_ls_wR_factor_ref         0.0821
_reflns_number_gt                3155
_reflns_number_total             3763
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3041.cif
_cod_data_source_block           II
_cod_original_cell_volume        698.69(13)
_cod_database_code               2015894
_cod_database_fobs_code          2015894