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_7234527
_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         '2(C22 H16 N6 O2), 2(C16 H36 N), F6 Si'
_chemical_formula_sum            'C76 H104 F6 N14 O4 Si'
_chemical_formula_weight         1419.82
_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   geom
_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                89.154(6)
_cell_angle_beta                 79.572(5)
_cell_angle_gamma                87.827(5)
_cell_formula_units_Z            1
_cell_length_a                   11.6125(7)
_cell_length_b                   12.4000(9)
_cell_length_c                   13.7567(10)
_cell_measurement_reflns_used    2521
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.3930
_cell_measurement_theta_min      3.6060
_cell_volume                     1946.7(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies,Version 1.171.37.35'
_computing_data_collection
'CrysAlisPro, Agilent Technologies,Version 1.171.37.35'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies,Version 1.171.37.35 '
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0311
_diffrn_reflns_av_unetI/netI     0.0681
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13769
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.048
_diffrn_reflns_theta_min         2.993
_exptl_absorpt_coefficient_mu    0.101
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_description       needle
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.101
_exptl_transmission_factor_max   0.990
_exptl_transmission_factor_min   0.974
_refine_diff_density_max         0.718
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.052
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     461
_refine_ls_number_reflns         6878
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.166
_refine_ls_R_factor_all          0.1422
_refine_ls_R_factor_gt           0.0857
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+1.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2315
_refine_ls_wR_factor_ref         0.2754
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3673
_reflns_number_total             6878
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01485c2.cif
_cod_data_source_block           L1-SiF6
_cod_database_code               7234527
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              39899