Urea-Functionalized Self-Assembled Molecular Prism for Heterogeneous Catalysis in Water.
Howlader, Prodip; Das, Paramita; Zangrando, Ennio; Mukherjee, Partha Sarathi; Journal of the American Chemical Society 138 (2016) 1668–1676; doi:10.1021/jacs.5b12237

data_4129966
_publ_section_title
;
 Urea-Functionalized Self-Assembled Molecular Prism for Heterogeneous
 Catalysis in Water.
;
_journal_issue                   5
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1668
_journal_page_last               1676
_journal_paper_doi               10.1021/jacs.5b12237
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C18 H16 N6 O2'
_chemical_formula_weight         348.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_cell_angle_alpha                90
_cell_angle_beta                 111.68
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9717(14)
_cell_length_b                   12.837(3)
_cell_length_c                   9.4361(19)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      28.201
_cell_measurement_theta_min      2.732
_cell_volume                     784.8(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Ortep-3 for windows'
_computing_publication_material  Platon
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  Goniometer
_diffrn_measurement_method       'rotating crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1192
_diffrn_reflns_av_unetI/netI     0.0855
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8876
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.995
_diffrn_reflns_theta_min         3.144
_exptl_absorpt_coefficient_mu    0.102
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       Niddle
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     126
_refine_ls_number_reflns         1383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1239
_refine_ls_R_factor_gt           0.0922
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1590P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2313
_reflns_Friedel_coverage         0.000
_reflns_number_gt                843
_reflns_number_total             1387
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja5b12237_si_003.cif
_cod_data_source_block           L1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4129966
_shelxl_version_number           2013-4
_shelx_res_checksum              80370
_shelx_hkl_checksum              6682