Crystal structure of 2,2'-{[(2-nitrobenzyl)azanediyl]bis(propane-3,1-diyl)}bis[1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione]
Holmberg, Ryne; Franz, Vanessa; Moser, Kristen M.; Solano, Ricardo; Moore, Curtis; Rheingold, Arnold L.; Smith, Gary L. N.; Acta Crystallographica Section E 77 (2021) 83–85; doi:10.1107/S2056989020016771

data_2243714
_publ_section_title
;
 Crystal structure of
 2,2'-{[(2-nitrobenzyl)azanediyl]bis(propane-3,1-diyl)}bis[1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione]
;
_journal_coeditor_code           ZN2003
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              83
_journal_page_last               85
_journal_paper_doi               10.1107/S2056989020016771
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac          'C29 H26 N4 O6'
_chemical_formula_moiety         'C29 H26 N4 O6'
_chemical_formula_sum            'C29 H26 N4 O6'
_chemical_formula_weight         526.54
_chemical_name_systematic
2,2'-{[(2-Nitrobenzyl)azanediyl}bis(propane-3,1-diyl)}bis[1<i>H</i>-isoindole-1,3(2<i>H</i>)-dione]
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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                94.2950(10)
_cell_angle_beta                 104.6030(10)
_cell_angle_gamma                101.0420(10)
_cell_formula_units_Z            2
_cell_length_a                   7.8576(10)
_cell_length_b                   12.3468(15)
_cell_length_c                   14.1147(17)
_cell_measurement_reflns_used    4970
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.37
_cell_measurement_theta_min      2.41
_cell_volume                     1289.6(3)
_computing_cell_refinement
;
SAINT (Bruker, 2014)
;
_computing_data_collection
;
APEX2 (Bruker, 2014)
;
_computing_data_reduction
;
SAINT (Bruker, 2014)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS-97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.956
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w 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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0581
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11940
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.9857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4518
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0604
_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^)+(0.0222P)^2^+1.5000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1118
_refine_ls_wR_factor_ref         0.1241
_reflns_number_gt                3422
_reflns_number_total             4518
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            zn2003sup1.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               2243714