A triazine derivative with a triple-decker sandwich conformation
Peter, Xolani K.; Heerden, Fanie R. van; Munro, Orde Q.; Acta Crystallographica Section E 63 (2007) o624–o626; doi:10.1107/S1600536806054018

data_2212391
_publ_section_title
;
 A triazine derivative with a triple-decker sandwich conformation
;
_journal_coeditor_code           WK2041
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o624
_journal_page_last               o626
_journal_paper_doi               10.1107/S1600536806054018
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C36 H33 N3 O11'
_chemical_formula_moiety         'C36 H33 N3 O11'
_chemical_formula_sum            'C36 H33 N3 O11'
_chemical_formula_weight         683.65
_chemical_name_systematic
;
Dimethyl
6,6'-bis(benzyloxy)-5,5'-dimethoxy)-3,3'-(6-methoxy-1,3,5-triazine-2,4-
diyldioxy)dibenzoate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                92.746(6)
_cell_angle_beta                 94.278(6)
_cell_angle_gamma                96.246(6)
_cell_formula_units_Z            2
_cell_length_a                   8.5540(7)
_cell_length_b                   11.1363(8)
_cell_length_c                   17.9894(13)
_cell_measurement_reflns_used    5868
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      26.9995
_cell_measurement_theta_min      4.3089
_cell_volume                     1696.0(2)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2004)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2004)'
_computing_data_reduction        'CrysAlis RED'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Xcalibur 2 CCD (Oxford Diffraction)'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13313
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         27.06
_diffrn_reflns_theta_min         4.32
_exptl_absorpt_coefficient_mu    0.1
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.339
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             716
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.287
_refine_diff_density_min         -0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         7354
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_gt           0.066
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1153P)^2^+0.3795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2243
_reflns_number_gt                4422
_reflns_number_total             7354
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            wk2041.cif
_cod_data_source_block           I
_cod_database_code               2212391
_cod_database_fobs_code          2212391