Synergism in host‒guest selectivity of picolinium chlorides by triphenylsilanol and triphenylmethanol
Batisai, Eustina; Su, Hong; Nassimbeni, Luigi R.; CrystEngComm 18 (2016) 5952–; doi:10.1039/C6CE01233G

data_7225818
_publ_section_title
;
 Synergism in host--guest selectivity of picolinium chlorides by
 triphenylsilanol and triphenylmethanol
;
_journal_issue                   31
_journal_name_full               CrystEngComm
_journal_page_first              5952
_journal_paper_doi               10.1039/C6CE01233G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety
'0.271(C18 H16 O Si), 0.729(C19 H16 O), C6 H8 N, Cl'
_chemical_formula_sum            'C24.73 H24 Cl N O Si0.27'
_chemical_formula_weight         394.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-24 deposited with the CCDC.
2016-07-05 downloaded from the CCDC.
;
_cell_angle_alpha                91.40(3)
_cell_angle_beta                 99.68(3)
_cell_angle_gamma                115.03(3)
_cell_formula_units_Z            2
_cell_length_a                   8.8493(18)
_cell_length_b                   9.1507(18)
_cell_length_c                   14.380(3)
_cell_measurement_reflns_used    3890
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.55
_cell_measurement_theta_min      1.44
_cell_volume                     1034.1(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT, SADABS and XPREP'
_computing_molecular_graphics    X-SEED
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'bruker apex II DUO'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14134
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.44
_exptl_absorpt_coefficient_mu    0.215
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_density_diffrn    1.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       PLATE
_exptl_crystal_F_000             416
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     218
_refine_ls_number_reflns         4771
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0588
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0652P)^2^+0.8661P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1527
_reflns_number_gt                3890
_reflns_number_total             4771
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01233g2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7225812--7225819.cif.'
_cod_original_cell_volume        1034.1(4)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               7225818