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_7234529
_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                96.1210(10)
_cell_angle_beta                 96.470(2)
_cell_angle_gamma                114.2000(10)
_cell_formula_units_Z            1
_cell_length_a                   11.3980(3)
_cell_length_b                   11.8157(3)
_cell_length_c                   16.3102(4)
_cell_measurement_reflns_used    6774
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      18.1650
_cell_measurement_theta_min      3.0760
_cell_volume                     1962.28(9)
_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      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0783
_diffrn_reflns_av_unetI/netI     0.0548
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_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       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            29413
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        25.049
_diffrn_reflns_theta_max         25.049
_diffrn_reflns_theta_min         1.275
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_description       needle
_exptl_crystal_F_000             758.0
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   0.983
_exptl_transmission_factor_min   0.972
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.247
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.876
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     468
_refine_ls_number_reflns         6836
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.876
_refine_ls_R_factor_all          0.0724
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_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^+0.0311P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1333
_refine_ls_wR_factor_ref         0.1476
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4399
_reflns_number_total             6836
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01485c2.cif
_cod_data_source_block           L3-SiF6
_cod_database_code               7234529
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              80074