Systematic Size Mediated Trapping of Anions of Varied Dimensionality within Dimeric Capsular Assembly of a Flexible Neutral Bis-Urea Platform
Manna, Utsab; Kayal, Santanu; Nayak, Biswajit; Das, Gopal; Dalton Trans.  (2017) –; doi:10.1039/C7DT02308A

data_7043973
_publ_section_title
;
 Systematic Size Mediated Trapping of Anions of Varied Dimensionality
 within Dimeric Capsular Assembly of a Flexible Neutral Bis-Urea Platform
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02308A
_journal_year                    2017
_chemical_formula_moiety         'C24 H14 F12 N4 O2, C16 H36 N, F, H2O'
_chemical_formula_sum            'C40 H52 F13 N5 O3'
_chemical_formula_weight         897.87
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-11 deposited with the CCDC.
2017-08-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.476(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.9024(10)
_cell_length_b                   18.280(2)
_cell_length_c                   16.8119(11)
_cell_measurement_reflns_used    2312
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      19.7100
_cell_measurement_theta_min      3.5210
_cell_volume                     4578.3(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD and area dector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0524
_diffrn_reflns_av_unetI/netI     0.0847
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19533
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.897
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.303
_exptl_crystal_description       plate
_exptl_crystal_F_000             1872
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.979
_exptl_transmission_factor_min   0.969
_refine_diff_density_max         0.337
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0021(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     682
_refine_ls_number_reflns         8040
_refine_ls_number_restraints     185
_refine_ls_restrained_S_all      1.160
_refine_ls_R_factor_all          0.2164
_refine_ls_R_factor_gt           0.0976
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0470P)^2^+2.7660P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1897
_refine_ls_wR_factor_ref         0.2454
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2939
_reflns_number_total             8040
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02308a2.cif
_cod_data_source_block           opda-dicf3-nco-TBAF-1
_cod_database_code               7043973
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              91448