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_2015893
_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 O4'
_chemical_formula_moiety         'C32 H28 N2 O4'
_chemical_formula_sum            'C32 H28 N2 O4'
_chemical_formula_weight         504.56
_chemical_name_systematic
;
2,3,5,6-tetrakis(phenoxymethyl)pyrazine
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 105.243(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4717(15)
_cell_length_b                   5.0859(6)
_cell_length_c                   21.0412(19)
_cell_measurement_reflns_used    96
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      16.80
_cell_measurement_theta_min      10.00
_cell_volume                     1287.7(3)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe & Cie, 1997)'
_computing_data_reduction        'X-RED (Stoe & Cie, 1997)'
_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      223(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Stoe AED2 four-circle diffractometer'
_diffrn_measurement_method       2\q/\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  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            4618
_diffrn_reflns_theta_full        25.49
_diffrn_reflns_theta_max         25.49
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.301
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             532
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.46
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.155
_refine_diff_density_min         -0.200
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.1268
_refine_ls_R_factor_gt           0.0621
_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^)+(0.0482P)^2^+0.4352P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1223
_refine_ls_wR_factor_ref         0.1503
_reflns_number_gt                1373
_reflns_number_total             2391
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ga3041.cif
_cod_data_source_block           I
_cod_original_cell_volume        1287.7(2)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2015893
_cod_database_fobs_code          2015893