Tetrabenzylcyclen as a receptor for fluoride
Gelmboldt, Vladimir O.; Ganin, Eduard V.; Basok, Stepan S.; Kulygina, Ekaterina Yu.; Botoshansky, Mark M.; Kravtsov, Victor Ch.; Fonari, Marina S.; CrystEngComm 13 (2011) 3682–; doi:10.1039/c1ce05279a

data_7206027
_publ_section_title
;
 Tetrabenzylcyclen as a receptor for fluoride
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3682
_journal_paper_doi               10.1039/c1ce05279a
_journal_volume                  13
_journal_year                    2011
_chemical_formula_moiety         'C36 H47 N4, F, Si F6, 4(H2 O)'
_chemical_formula_sum            'C36 H55 F7 N4 O4 Si'
_chemical_formula_weight         768.93
_chemical_name_common
;
1,4,7,10-tetrabenzyl-1,4,7,-triazonia-10-azacyclododecane
fluoride hexafluorosilicate tetrahydrate
;
_chemical_name_systematic
;
1,4,7,10-tetrabenzyl-1,4,7,-triazonia-10-azacyclododecane
fluoride hexafluorosilicate tetrahydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.044(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.0414(14)
_cell_length_b                   11.1521(4)
_cell_length_c                   19.2636(7)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8608
_cell_measurement_theta_min      2.9340
_cell_volume                     7835.6(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13831
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    0.136
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83007
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3264
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.443
_refine_diff_density_min         -0.223
_refine_diff_density_rms         0.034
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     519
_refine_ls_number_reflns         7297
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      0.867
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0809
_refine_ls_wR_factor_ref         0.0896
_reflns_number_gt                3577
_reflns_number_total             7297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1ce05279a.txt
_cod_data_source_block           vo9n
_cod_database_code               7206027