The 1:1 adduct of antimony trifluoride with [1.5]dibenzothia-18-crown-6
Fonari, Marina S.; Ganin, Eduard V.; Gelmboldt, Vladimir O.; Lipkowski, Janusz; Kotlyar, Sergei A.; Kamalov, Gerbert L.; Acta Crystallographica Section E 62 (2006) m1021–m1023; doi:10.1107/S1600536806012451

data_2208921
_publ_section_title
;
 The 1:1 adduct of antimony trifluoride with
 [1.5]dibenzothia-18-crown-6
;
_journal_coeditor_code           JH2007
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1021
_journal_page_last               m1023
_journal_paper_doi               10.1107/S1600536806012451
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '(C20 H24 O5 S) [Sb F3]'
_chemical_formula_moiety         'C20 H24 O5 S +, F3 Sb -'
_chemical_formula_sum            'C20 H24 F3 O5 S Sb'
_chemical_formula_weight         555.20
_chemical_melting_point          463
_chemical_name_common
;
Antimony trifluoride [1.5]dibenzothia-18-crown-6 clathrate
;
_chemical_name_systematic
;6,7,9,10,12,13,15,16-
octahydrodibenzo[n,q][1,4,7,10,13,16]pentaoxathiacyclooctadecine
 antimony(III)
trifluoride clathrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                90.0000
_cell_angle_beta                 111.3760(9)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.5980(2)
_cell_length_b                   16.2930(2)
_cell_length_c                   13.2860(2)
_cell_measurement_reflns_used    9674
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1
_cell_volume                     2136.32(6)
_computing_cell_refinement
'COLLECT and DENZO (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction        'COLLECT and DENZO'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      123(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       \f--\w
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0182
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16182
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.41
_exptl_absorpt_coefficient_mu    1.444
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1112
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.420
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     296
_refine_ls_number_reflns         4190
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0189
_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^)+(0.0225P)^2^+2.0901P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0447
_refine_ls_wR_factor_ref         0.0455
_reflns_number_gt                3952
_reflns_number_total             4190
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2007.cif
_cod_data_source_block           IV
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2208921
_cod_database_fobs_code          2208921