2,6-Dibenzyl-1,2,3,5,6,7-hexahydro-2,4,6,8-tetraaza-<i>s</i>-indacene and 2,6-bis(4-methoxybenzyl)-1,2,3,5,6,7-hexahydro-2,4,6,8-tetraaza-<i>s</i>-indacene
Gilles Gasser; Helen Stoeckli-Evans; Acta Crystallographica Section C 60 (2004) o514–o516; doi:10.1107/S0108270104009485

data_2014143
_publ_section_title
;2,6-Dibenzyl-1,2,3,5,6,7-hexahydro-2,4,6,8-tetraaza-<i>s</i>-indacene and
 2,6-bis(4-methoxybenzyl)-1,2,3,5,6,7-hexahydro-2,4,6,8-tetraaza-<i>s</i>-indacene
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o514
_journal_page_last               o516
_journal_paper_doi               10.1107/S0108270104009485
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          'C24 H26 N4 O2'
_chemical_formula_moiety         'C24 H26 N4 O2'
_chemical_formula_sum            'C24 H26 N4 O2'
_chemical_formula_weight         402.49
_chemical_name_common
;
2,6-bis(4-methoxybenzyl)-1,2,3,5,6,7-hexahydro-2,4,6,8-tetraaza-s-indacene
;
_chemical_name_systematic
;
N,N'-di-4'-methoxybenzylbispyrrolidino[2,3-5,6]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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 94.400(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.852(2)
_cell_length_b                   5.6574(5)
_cell_length_c                   8.6905(9)
_cell_measurement_reflns_used    3858
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.94
_cell_measurement_theta_min      2.94
_cell_volume                     1022.18(17)
_computing_cell_refinement       'CELL (Stoe & Cie, 2000)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 2000)'
_computing_data_reduction        'INTEGRATE (Stoe & Cie, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 0.81\%A
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe image-plate'
_diffrn_measurement_method       '\f scans'
_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  0.0748
_diffrn_reflns_av_sigmaI/netI    0.0651
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7540
_diffrn_reflns_theta_full        25.94
_diffrn_reflns_theta_max         25.94
_diffrn_reflns_theta_min         2.94
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.308
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.137
_refine_diff_density_min         -0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.812
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1985
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.812
_refine_ls_R_factor_all          0.0656
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         <0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0278P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0708
_reflns_number_gt                1152
_reflns_number_total             1985
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1478.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1022.17(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2014143
_cod_database_fobs_code          2014143