Crystal structure of 2-phenyl-2λ^4^,3-ditelluratetracyclo[5.5.2.0^4,13^.0^10,14^]tetradeca-1(12),4,6,10,13-pentaen-2-ylium trifluoromethanesulfonate
Diamond, Louise M.; Slawin, Alexandra M. Z.; Woollins, J. Derek; Acta Crystallographica Section E 70 (2014) o1003–o1004; doi:10.1107/S1600536814018170

data_2239896
_publ_section_title
;
 Crystal structure of
 2-phenyl-2\l^4^,3-ditelluratetracyclo[5.5.2.0^4,13^.0^10,14^]tetradeca-1(12),4,6,10,13-pentaen-2-ylium
 trifluoromethanesulfonate
;
_journal_coeditor_code           TK5334
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o1003
_journal_page_last               o1004
_journal_paper_doi               10.1107/S1600536814018170
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'C18 H13 Te2 + , C F3 O3 S -'
_chemical_formula_moiety         'C18 H13 Te2 + , C F3 O3 S -'
_chemical_formula_sum            'C19 H13 F3 O3 S Te2'
_chemical_formula_weight         633.57
_chemical_name_systematic
'2-Phenyl-2\l^4^,3-ditelluratetracyclo[5.5.2.0^4,13^.0^10,14^]tetradeca-1(12),4,6,10,13-pentaen-2-ylium trifluoromethanesulfonate'
_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
_cell_angle_alpha                90.0000
_cell_angle_beta                 102.808(6)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.687(2)
_cell_length_b                   15.264(3)
_cell_length_c                   12.242(3)
_cell_measurement_reflns_used    6711
_cell_measurement_temperature    93
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.17
_cell_volume                     1947.3(7)
_computing_cell_refinement       'CrystalClear-SM Expert (Rigaku, 2009)'
_computing_data_collection       'CrystalClear-SM Expert (Rigaku, 2009)'
_computing_data_reduction        'CrystalClear-SM Expert (Rigaku, 2009)'
_computing_molecular_graphics    'CrystalStructure (Rigaku, 2014)'
_computing_publication_material  'CrystalStructure (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL2013 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      93
_diffrn_detector_area_resol_mean 14.629
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku Mercury70'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0526
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            11783
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_min         2.166
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.149
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.619
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>REQAB</i>; Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1192.00
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.19
_refine_diff_density_min         -1.03
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     253
_refine_ls_number_reflns         3407
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0442P)^2^+0.2589P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0942
_refine_ls_wR_factor_ref         0.0998
_reflns_number_gt                2926
_reflns_number_total             3407
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            tk5334sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        1947.4(7)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2239896
_cod_database_fobs_code          2239896