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_7228951
_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, 2(C2 H6 O S)'
_chemical_formula_sum            'C28 H26 F12 N4 O4 S2'
_chemical_formula_weight         774.65
_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                 104.706(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9692(15)
_cell_length_b                   20.9828(14)
_cell_length_c                   9.5322(10)
_cell_measurement_reflns_used    2638
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      22.1500
_cell_measurement_theta_min      3.6360
_cell_volume                     3476.3(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 0.998
_diffrn_measured_fraction_theta_max 0.874
_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  0.0298
_diffrn_reflns_av_unetI/netI     0.0506
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.874
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17317
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.874
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.827
_diffrn_reflns_theta_min         2.941
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.256
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_description       plate
_exptl_crystal_F_000             1576.0
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.955
_exptl_transmission_factor_min   0.929
_refine_diff_density_max         0.374
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0019(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   1.171
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         8651
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.1866
_refine_ls_R_factor_gt           0.0957
_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^)+(0.1100P)^2^+0.7161P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2466
_refine_ls_wR_factor_ref         0.3055
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3326
_reflns_number_total             8651
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7ce01155e2.cif
_cod_data_source_block           L_2DMSO
_cod_database_code               7228951
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              75276