Crystal structure of 1,3-bis(1,3-dioxoisoindolin-1-yl)urea dihydrate: a urea-based anion receptor
Medrano, Felipe; Lujano, Sergio; Godoy-Alcántar, Carolina; Tlahuext, Hugo; Acta Crystallographica Section E 70 (2014) 373–375; doi:10.1107/S1600536814022144

data_2240107
_publ_section_title
;
 Crystal structure of 1,3-bis(1,3-dioxoisoindolin-1-yl)urea dihydrate: a
 urea-based anion receptor
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              373
_journal_page_last               375
_journal_paper_doi               10.1107/S1600536814022144
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C17 H10 N4 O5, 2H2 O'
_chemical_formula_moiety         'C17 H10 N4 O5, 2(H2 O)'
_chemical_formula_sum            'C17 H14 N4 O7'
_chemical_formula_weight         386.32
_chemical_name_systematic
;
1,3-Bis(1,3-dioxoisoindolin-1-yl)urea dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 102.097(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.268(3)
_cell_length_b                   7.8053(16)
_cell_length_c                   14.729(3)
_cell_measurement_reflns_used    5032
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.10
_cell_measurement_theta_min      2.60
_cell_volume                     1716.3(6)
_computing_cell_refinement
;
<i>SAINT-Plus</i> (Bruker, 2001)
;
_computing_data_collection
;
<i>SMART</i> (Bruker, 2001)
;
_computing_data_reduction
;
<i>SAINT-Plus</i> (Bruker, 2001)
;
_computing_molecular_graphics
;
DIAMOND (Brandenburg, 1997) and PLATON (Spek, 2009)
;
_computing_publication_material
;
SHELXTL-NT (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF
(Westrip, 2010)
;
_computing_structure_refinement
;
<i>SHELXL97</i> (Sheldrick, 2008)
;
_computing_structure_solution
;
<i>SHELXS97</i> (Sheldrick, 2008)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker SMART 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  0.0345
_diffrn_reflns_av_sigmaI/netI    0.0333
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7038
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         2.73
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.119
_exptl_absorpt_correction_T_max  0.9732
_exptl_absorpt_correction_T_min  0.9540
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Sheldrick, 2003)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.249
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     141
_refine_ls_number_reflns         1529
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0558
_refine_ls_R_factor_gt           0.0522
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0524P)^2^+1.5592P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1279
_refine_ls_wR_factor_ref         0.1304
_reflns_number_gt                1414
_reflns_number_total             1529
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            su2791sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2240107
_cod_database_fobs_code          2240107