[Te2As2]2-: A Planar Motif with "Conflicting" Aromaticity
Angel Ugrinov; Ayusman Sen; Arthur C. Reber; Meichun Qian; Shiv N. Khanna; Journal of the American Chemical Society 130 (2008) 782–783; doi:10.1021/ja075513l

data_4107312
_publ_contact_author
;
Ayusman Sen
Department of Chemistry
104 Chemistry Building
The Pennsylvania State University
University Park, PA 16802
USA
;
_publ_contact_author_email       asen@nd.edu
_publ_contact_author_fax         'Intl. Code + (814)863-5319'
_publ_contact_author_phone       'Intl. Code + (814)863-2460'
_publ_section_title
;
 [Te2As2]2-: A Planar Motif with "Conflicting" Aromaticity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              782
_journal_page_last               783
_journal_paper_doi               10.1021/ja075513l
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C24 H48 As2 K2 O12 Te2'
_chemical_formula_weight         1011.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 98.394(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.307(4)
_cell_length_b                   9.951(4)
_cell_length_c                   18.585(7)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1885.8(13)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL-V6.14'
_computing_molecular_graphics    'Bruker SHELXTL-V6.14'
_computing_publication_material  'Bruker SHELXTL-V6.14'
_computing_structure_refinement  'Bruker SHELXTL-V6.14'
_computing_structure_solution    'Bruker SHELXTL-V6.14'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0259
_diffrn_reflns_av_sigmaI/netI    0.0273
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9608
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    3.559
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8620
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       rod
_exptl_crystal_F_000             992
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         4.929
_refine_diff_density_min         -3.135
_refine_diff_density_rms         0.239
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0637
_refine_ls_R_factor_gt           0.0599
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1166P)^2^+20.5638P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1972
_refine_ls_wR_factor_ref         0.2025
_reflns_number_gt                3006
_reflns_number_total             3298
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja075513l-file004.cif
_cod_data_source_block           (K-18-crown-6)2[Te2As2]
_cod_database_code               4107312