Anion Binding Consistency by influence of Aromatic meta-disubstitution of a Simple Urea Receptor: Regular Entrapment of Hydrated Halide and Oxyanion clusters
Manna, Utsab; Das, Gopal; CrystEngComm  (2017) –; doi:10.1039/C7CE01155E

data_7228952
_publ_section_title
;
 Anion Binding Consistency by influence of Aromatic meta-disubstitution of
 a Simple Urea Receptor: Regular Entrapment of Hydrated Halide and
 Oxyanion clusters
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01155E
_journal_year                    2017
_chemical_formula_moiety
'3(C24 H14 F12 N4 O2), 4(C16 H36 N), 2(O4 S), 2(O)'
_chemical_formula_sum            'C136 H186 F36 N16 O16 S2'
_chemical_formula_weight         3049.13
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-05-20 deposited with the CCDC.
2017-08-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.970(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.4903(8)
_cell_length_b                   22.6667(7)
_cell_length_c                   31.1019(13)
_cell_measurement_reflns_used    8266
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.3660
_cell_measurement_theta_min      3.3970
_cell_volume                     15738.0(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHEXTL'
_computing_publication_material  'Bruker SHEXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHEXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.866
_diffrn_measurement_device_type  'CCD and area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0625
_diffrn_reflns_av_unetI/netI     0.1670
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.866
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            71348
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.866
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.876
_diffrn_reflns_theta_min         2.897
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.287
_exptl_crystal_description       block
_exptl_crystal_F_000             6392.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_exptl_transmission_factor_max   0.973
_exptl_transmission_factor_min   0.963
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.382
_refine_diff_density_rms         0.054
_refine_ls_extinction_coef       0.00013(7)
_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   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1890
_refine_ls_number_reflns         38839
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.2880
_refine_ls_R_factor_gt           0.1072
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2547
_refine_ls_wR_factor_ref         0.3371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                29512
_reflns_number_total             38839
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01155e2.cif
_cod_data_source_block           L-TBASO4_H2O
_cod_database_code               7228952
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              17392