Gelation by supramolecular dimerization of mono(urea)s
Abigail E. Hooper; Stuart R. Kennedy; Christopher D. Jones; Jonathan W. Steed; Chem.Commun. 52 (2016) 198–; doi:10.1039/c5cc06995E

data_7118163
_publ_section_title
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 Gelation by supramolecular dimerization of mono(urea)s
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_journal_name_full               Chem.Commun.
_journal_page_first              198
_journal_paper_doi               10.1039/c5cc06995E
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         'C11 H14 N2 O4'
_chemical_formula_sum            'C11 H14 N2 O4'
_chemical_formula_weight         238.24
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_date             2015-08-19
_audit_creation_method
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Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
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_audit_update_record
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2015-08-19 deposited with the CCDC.
2015-10-30 downloaded from the CCDC.
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_cell_angle_alpha                92.962(5)
_cell_angle_beta                 94.351(5)
_cell_angle_gamma                95.330(5)
_cell_formula_units_Z            2
_cell_length_a                   4.6214(8)
_cell_length_b                   8.2787(14)
_cell_length_c                   14.248(2)
_cell_measurement_reflns_used    1407
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      22.64
_cell_measurement_theta_min      2.48
_cell_volume                     540.25(15)
_computing_molecular_graphics
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
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_computing_publication_material
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O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0543
_diffrn_reflns_av_unetI/netI     0.0642
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4645
_diffrn_reflns_theta_full        22.64
_diffrn_reflns_theta_max         22.64
_diffrn_reflns_theta_min         2.48
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.113
_exptl_absorpt_correction_T_max  0.7448
_exptl_absorpt_correction_T_min  0.6312
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'? was used for absorption correction. wR2(int) was 0.1060 before and 0.0561 after correction. The Ratio of minimum to maximum transmission is 0.8475. The \l/2 correction factor is 0.00150.'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             252
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.208
_refine_diff_density_min         -0.243
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     155
_refine_ls_number_reflns         1418
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0472
_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^)+(0.0459P)^2^+0.0998P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.1054
_reflns_number_gt                956
_reflns_number_total             1418
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc06995e2.cif
_cod_data_source_block           1c
_cod_original_cell_volume        540.23(16)
_cod_database_code               7118163
_olex2_refinement_description
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1. Others
 Fixed Uiso: H1A(0.038) H1B(0.038) H1C(0.038) H2O(0.024) H2A(0.02) H2B(0.02)
 H3A(0.02) H3B(0.02) H4O(0.025) H4A(0.02) H6(0.021) H8(0.018) H11(0.02)
 H12(0.02)
 Fixed X: H1A(1.0273) H1B(1.3469) H1C(1.1225) H2O(1.0554) H2A(1.3674)
 H2B(1.4721) H3A(0.9865) H3B(0.9084) H4O(0.3486) H4A(1.3721) H6(1.3294)
 H8(1.2897) H11(0.4802) H12(0.6797)
 Fixed Y: H1A(0.9115) H1B(0.8787) H1C(0.7305) H2O(0.7746) H2A(0.9848)
 H2B(0.8056) H3A(0.7013) H3B(0.8849) H4O(0.4527) H4A(0.8375) H6(0.8078)
 H8(0.8755) H11(0.4919) H12(0.5725)
 Fixed Z: H1A(1.4278) H1B(1.4691) H1C(1.425) H2O(0.6122) H2A(1.3183)
 H2B(1.317) H3A(1.2558) H3B(1.2482) H4O(0.5651) H4A(1.15) H6(0.997) H8(0.8351)
 H11(0.7934) H12(0.9443)
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