Binding Consistency of Anion by Effect of Aromatic Meta-Substitution of Bis-urea Receptors: Entrapment of Hexafluorosilicate Clusters
Nayak, Biswajit; Halder, Senjuti; De, Sagnik; Das, Gopal; CrystEngComm  (2019) –; doi:10.1039/C9CE01485C

data_7234528
_publ_section_title
;
 Binding Consistency of Anion by Effect of Aromatic Meta-Substitution of
 Bis-urea Receptors: Entrapment of Hexafluorosilicate Clusters
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C9CE01485C
_journal_year                    2019
_chemical_formula_moiety
'3(C22 H16 N6 O2), 4(C16 H36 N), 2(F6 Si), H2 O'
_chemical_formula_sum            'C130 H194 F12 N22 O7 Si2'
_chemical_formula_weight         2461.25
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-09-13 deposited with the CCDC.    2019-10-10 downloaded from the CCDC.
;
_cell_angle_alpha                92.209(3)
_cell_angle_beta                 92.601(3)
_cell_angle_gamma                103.469(3)
_cell_formula_units_Z            2
_cell_length_a                   9.5769(3)
_cell_length_b                   20.4478(8)
_cell_length_c                   37.2350(12)
_cell_measurement_reflns_used    4925
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      18.1560
_cell_measurement_theta_min      3.0670
_cell_volume                     7074.7(4)
_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    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_publication_material  'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'ccd area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0827
_diffrn_reflns_av_unetI/netI     0.1783
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            60575
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.875
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.155
_exptl_crystal_description       block
_exptl_crystal_F_000             2640.0
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_transmission_factor_max   0.981
_exptl_transmission_factor_min   0.974
_refine_diff_density_max         0.400
_refine_diff_density_min         -0.280
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1577
_refine_ls_number_reflns         25119
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.2499
_refine_ls_R_factor_gt           0.0805
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0200P)^2^+2.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1256
_refine_ls_wR_factor_ref         0.1842
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8049
_reflns_number_total             25119
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01485c2.cif
_cod_data_source_block           L2-SiF6
_cod_database_code               7234528
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              60921