<i>N</i>,<i>N</i>'-[(1,7-Dioxa-4,10-diazacyclododecane-2,10-diyl)diethylene]diphthalimide
Sheng, Xin; Wu, Dong-Hua; Jia, Zhao-Li; Shao, Ying; Lu, Guo-Yuan; Acta Crystallographica Section E 63 (2007) o3614–o3614; doi:10.1107/S1600536807035805

data_2214496
_publ_section_title
<i>N</i>,<i>N</i>'-[(1,7-Dioxa-4,10-diazacyclododecane-2,10-diyl)diethylene]diphthalimide
_journal_coeditor_code           AT2349
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3614
_journal_page_last               o3614
_journal_paper_doi               10.1107/S1600536807035805
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C28 H32 N4 O6'
_chemical_formula_moiety         'C28 H32 N4 O6'
_chemical_formula_sum            'C28 H32 N4 O6'
_chemical_formula_weight         520.58
_chemical_melting_point          .481E-305
_chemical_name_common
;
4,10-Bis[N,N'-(2-ethyl)phthalimido]-1,7-dioxa-4,10-diazacyclododecane
;
_chemical_name_systematic
;
N,N'-[(1,7-Dioxa-4,10-diazacyclododecane-2,10-diyl)diethylene]diphthalimide
;
_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                 109.746(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.014(13)
_cell_length_b                   8.986(11)
_cell_length_c                   13.688(16)
_cell_measurement_reflns_used    778
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.83
_cell_measurement_theta_min      2.92
_cell_volume                     1275(3)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_av_sigmaI/netI    0.0545
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            6537
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             552
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.136
_refine_diff_density_min         -0.135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2494
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0513
_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^)+(0.04P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1055
_reflns_number_gt                1517
_reflns_number_total             2494
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2349.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2214496
_cod_database_fobs_code          2214496