Noncovalent Interactions in Peri-Substituted Chalconium Acenaphthene and Naphthalene Salts: A Combined Experimental, Crystallographic, Computational, and Solid-State NMR Study
Fergus R. Knight; Rebecca A. M. Randall; Kasun S. Athukorala Arachchige; Lucy Wakefield; John M. Griffin; Sharon E. Ashbrook; Michael Bühl; Alexandra M. Z. Slawin; J. Derek Woollins; Inorganic Chemistry 51 (2012) 11087–11097; doi:10.1021/ic301627y

data_4330725
_publ_contact_author_email       frk@st-and.ac.uk
_publ_contact_author_name        'F R KNIGHT'
_publ_section_title
;
 Noncovalent Interactions in Peri-Substituted Chalconium Acenaphthene and
 Naphthalene Salts: A Combined Experimental, Crystallographic,
 Computational, and Solid-State NMR Study
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11087
_journal_page_last               11097
_journal_paper_doi               10.1021/ic301627y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety         'C26 H21 F3 O3 S2 Te'
_chemical_formula_sum            'C26 H21 F3 O3 S2 Te'
_chemical_formula_weight         630.17
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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
_cell_angle_alpha                76.31(3)
_cell_angle_beta                 67.36(3)
_cell_angle_gamma                84.70(4)
_cell_formula_units_Z            2
_cell_length_a                   10.117(10)
_cell_length_b                   11.322(13)
_cell_length_c                   12.210(11)
_cell_measurement_reflns_used    2528
_cell_measurement_temperature    125
_cell_measurement_theta_max      32.58
_cell_measurement_theta_min      1.85
_cell_volume                     1254(2)
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r6'
_computing_data_collection       'CrystalClear-SM Expert 2.0 r6 (Rigaku, 2010)'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r6'
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    SIR97
_diffrn_ambient_temperature      125
_diffrn_detector_area_resol_mean 13.653
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku SCX mini'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10812
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_T_max  0.894
_exptl_absorpt_correction_T_min  0.751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.669
_exptl_crystal_description       chip
_exptl_crystal_F_000             624.00
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.770
_refine_diff_density_min         -0.980
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4414
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0651
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0136P)^2^+4.9571P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1195
_reflns_number_gt                3279
_reflns_number_total             4415
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic301627y_si_001_09.cif
_cod_data_source_block           Ferg-107_off
_cod_original_cell_volume        1254(3)
_cod_database_code               4330725