Supramolecular assembly in a Janus-type urea system
Gareth O. Lloyd; Jonathan W. Steed; Chem.Commun. 50 (2014) 1426–; doi:10.1039/c3cc48603f

data_7111844
_publ_section_title
;
 Supramolecular assembly in a Janus-type urea system
;
_journal_name_full               Chem.Commun.
_journal_page_first              1426
_journal_paper_doi               10.1039/c3cc48603f
_journal_volume                  50
_journal_year                    2014
_chemical_formula_moiety         'C20 H21 N5 O2'
_chemical_formula_sum            'C20 H21 N5 O2'
_chemical_formula_weight         363.42
_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                93.46(2)
_cell_angle_beta                 92.554(15)
_cell_angle_gamma                104.922(15)
_cell_formula_units_Z            2
_cell_length_a                   4.594(4)
_cell_length_b                   7.122(6)
_cell_length_c                   28.06(3)
_cell_measurement_reflns_used    799
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      21.36
_cell_measurement_theta_min      2.92
_cell_volume                     883.8(14)
_computing_cell_refinement       'Apex2 -Bruker'
_computing_data_collection       'Smart - Bruker'
_computing_data_reduction        'Apex2 - Bruker'
_computing_molecular_graphics    Xseed
_computing_publication_material  Xseed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.562
_diffrn_measured_fraction_theta_max 0.562
_diffrn_measurement_device_type  Smart-6K
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0653
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1788
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         0.73
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.566
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TwinAbs
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.370
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Needle
_exptl_crystal_F_000             384
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.330
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         1789
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1001
_refine_ls_R_factor_gt           0.0698
_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^)+(0.1850P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2140
_refine_ls_wR_factor_ref         0.2483
_reflns_number_gt                1359
_reflns_number_total             1780
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc48603f.txt
_cod_data_source_block           c:\users\gol\desktop\steed\compou~2\gol1
_cod_original_cell_volume        883.7(14)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7111844