Neutral host‒guest capsular associations by a homologous halophenyl-substituted organic tris-urea receptor series: solid and solution state studies
Manna, Utsab; Das, Gopal; New Journal of Chemistry 42 (2018) 19164–; doi:10.1039/C8NJ04457K

data_7057851
_publ_section_title
;
 Neutral host--guest capsular associations by a homologous
 halophenyl-substituted organic tris-urea receptor series: solid and
 solution state studies
;
_journal_issue                   23
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19164
_journal_paper_doi               10.1039/C8NJ04457K
_journal_volume                  42
_journal_year                    2018
_chemical_formula_moiety         '2(C27 H30 I3 N7 O3), C O3, 2(O)'
_chemical_formula_sum            'C55 H60 I6 N14 O11'
_chemical_formula_weight         1854.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-03-27 deposited with the CCDC.
2018-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.333(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.7358(5)
_cell_length_b                   20.8986(9)
_cell_length_c                   23.8529(9)
_cell_measurement_reflns_used    4108
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.4090
_cell_measurement_theta_min      3.5890
_cell_volume                     8724.1(6)
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0280
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17797
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        24.998
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         3.036
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.186
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.412
_exptl_crystal_description       needle
_exptl_crystal_F_000             3576.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.602
_exptl_transmission_factor_min   0.472
_platon_squeeze_details
;
;
_refine_diff_density_max         0.945
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     389
_refine_ls_number_reflns         7674
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0983
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+1.3612P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1853
_refine_ls_wR_factor_ref         0.2093
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3938
_reflns_number_total             7674
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj04457k2.cif
_cod_data_source_block           T-p-I-TEACO3
_cod_depositor_comments
'Adding full bibliography for 7057849--7057858.cif.'
_cod_original_cell_volume        8724.1(5)
_cod_database_code               7057851
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              93126