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_7228953
_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         'C24 H14 F12 N4 O2, C16 H36 N, C2 H3 O2, O'
_chemical_formula_sum            'C42 H53 F12 N5 O5'
_chemical_formula_weight         935.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 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                 94.730(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.4502(11)
_cell_length_b                   8.6269(15)
_cell_length_c                   20.472(2)
_cell_measurement_reflns_used    2792
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.8330
_cell_measurement_theta_min      3.3630
_cell_volume                     2367.3(5)
_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 0.996
_diffrn_measured_fraction_theta_max 0.872
_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  0.0495
_diffrn_reflns_av_unetI/netI     0.1011
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.872
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            12485
_diffrn_reflns_point_group_measured_fraction_full 0.810
_diffrn_reflns_point_group_measured_fraction_max 0.685
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.732
_diffrn_reflns_theta_min         2.938
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       plate
_exptl_crystal_F_000             976.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   0.976
_exptl_transmission_factor_min   0.965
_refine_diff_density_max         0.342
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.076
_refine_ls_abs_structure_details
;
 Flack x determined using 790 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.4(10)
_refine_ls_extinction_coef       0.0058(18)
_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   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     592
_refine_ls_number_reflns         11419
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.177
_refine_ls_R_factor_all          0.2019
_refine_ls_R_factor_gt           0.1119
_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^)+(0.0800P)^2^+1.2227P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2513
_refine_ls_wR_factor_ref         0.2878
_reflns_Friedel_coverage         0.476
_reflns_Friedel_fraction_full    0.595
_reflns_Friedel_fraction_max     0.472
_reflns_number_gt                7479
_reflns_number_total             11419
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01155e2.cif
_cod_data_source_block           L-TBAOAc_H2O
_cod_original_cell_volume        2367.4(5)
_cod_database_code               7228953
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              608