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_7228950
_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         '2(C24 H14 F12 N4 O2), 3(C3 H7 N O)'
_chemical_formula_sum            'C57 H49 F24 N11 O7'
_chemical_formula_weight         1456.07
_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                 111.626(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.6244(8)
_cell_length_b                   21.5012(8)
_cell_length_c                   20.8320(9)
_cell_measurement_reflns_used    4874
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.2760
_cell_measurement_theta_min      3.5250
_cell_volume                     6922.1(6)
_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 0.879
_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  0.0263
_diffrn_reflns_av_unetI/netI     0.0596
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.879
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36632
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.879
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.957
_diffrn_reflns_theta_min         3.017
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.137
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       needle
_exptl_crystal_F_000             2960.0
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   0.972
_exptl_transmission_factor_min   0.961
_refine_diff_density_max         0.581
_refine_diff_density_min         -0.353
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     934
_refine_ls_number_reflns         17117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.2039
_refine_ls_R_factor_gt           0.1122
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1400P)^2^+0.7936P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3241
_refine_ls_wR_factor_ref         0.3654
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5729
_reflns_number_total             17117
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01155e2.cif
_cod_data_source_block           2L_3DMF
_cod_database_code               7228950
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              20242