2,2',2''-[(2,4,6-Trimethoxybenzene-1,3,5-triyl)tris(methylene)]tris(isoindole-1,3-dione)
Rosien, Jan-Ruven; Seichter, Wilhelm; Mazik, Monika; Acta Crystallographica Section E 69 (2013) o680–; doi:10.1107/S1600536813008428

data_2238116
_publ_section_title
;
 2,2',2''-[(2,4,6-Trimethoxybenzene-1,3,5-triyl)tris(methylene)]tris(isoindole-1,3-dione)
;
_journal_coeditor_code           ZQ2198
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o680
_journal_paper_doi               10.1107/S1600536813008428
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C36 H27 N3 O9'
_chemical_formula_moiety         'C36 H27 N3 O9'
_chemical_formula_sum            'C36 H27 N3 O9'
_chemical_formula_weight         645.61
_chemical_name_common
;
1,3,5-Tris[(phthalimido)methyl]-2,4,6-trimethoxybenzene
;
_chemical_name_systematic
2,2',2''-[(2,4,6-Trimethoxybenzene-1,3,5-triyl)tris(methylene)]tris(isoindole-1,3-dione)
_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           SHELXL-97
_cell_angle_alpha                79.8040(10)
_cell_angle_beta                 79.5120(10)
_cell_angle_gamma                83.8740(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2370(3)
_cell_length_b                   10.3671(3)
_cell_length_c                   14.6501(4)
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.21
_cell_measurement_theta_min      2.28
_cell_volume                     1500.20(7)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       'phi and omega 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  0.0207
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            29692
_diffrn_reflns_theta_full        29.10
_diffrn_reflns_theta_max         29.10
_diffrn_reflns_theta_min         1.43
_exptl_absorpt_coefficient_mu    0.104
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_correction_T_min  0.949
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.429
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.461
_refine_diff_density_min         -0.345
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         8026
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0454
_refine_ls_R_factor_gt           0.0394
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.9580P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0954
_refine_ls_wR_factor_ref         0.1000
_reflns_number_gt                6992
_reflns_number_total             8026
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            zq2198.cif
_cod_data_source_block           I
_cod_database_code               2238116
_cod_database_fobs_code          2238116