Cocrystal of Urea and Imidazolidone: Formation of an Unexpected 1-D Substructure in a Plausibly Predictable Cocrystal
Deutsch, Zvicka; Bernstein, Joel; Crystal Growth & Design 8 (2008) 3537–; doi:10.1021/cg070569c

data_4503129
_publ_section_title
;
 Cocrystal of Urea and Imidazolidone: Formation of an Unexpected 1-D
 Substructure in a Plausibly Predictable Cocrystal
;
_journal_issue                   10
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3537
_journal_paper_doi               10.1021/cg070569c
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         CON2H4:C3ON2H6
_chemical_formula_sum            'C4 H10 N4 O2'
_chemical_formula_weight         146.16
_chemical_melting_point          77
_chemical_name_common            'Urea Imidazolidone Co-crystal'
_chemical_name_systematic        'Urea Imidazolidone Co-crystal'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                85.623(10)
_cell_angle_beta                 74.924(10)
_cell_angle_gamma                75.352(9)
_cell_formula_units_Z            2
_cell_length_a                   5.112(3)
_cell_length_b                   7.944(4)
_cell_length_c                   9.247(5)
_cell_measurement_reflns_used    819
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      54.28
_cell_measurement_theta_min      5.30
_cell_volume                     350.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Bruker SMART 1000K CCD detector'
_diffrn_measurement_method       'phi and omega scans 5 sec per frame'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0233
_diffrn_reflns_av_sigmaI/netI    0.0353
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1850
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         2.28
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.112
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.384
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             156
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.177
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.053
_refine_ls_extinction_coef       0.10(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         1392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0491
_refine_ls_shift/su_max          1.868
_refine_ls_shift/su_mean         0.502
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0864P)^2^+0.0248P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1336
_refine_ls_wR_factor_ref         0.1596
_reflns_number_gt                999
_reflns_number_total             1392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg070569c-file002.cif
_cod_data_source_block           im_101s1
_cod_database_code               4503129