An Unusual Planar Diacyl Ditelluride (2-MeOC6H4COTe)2: The Origin of Its Planarity
Osamu Niyomura; Shinzi Kato; Satoshi Inagaki; Journal of the American Chemical Society 122 (2000) 2132–2133; doi:10.1021/ja993120j

data_4115945
_publ_section_title
;
 An Unusual Planar Diacyl Ditelluride (2-MeOC6H4COTe)2: The Origin of Its
 Planarity
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2132
_journal_page_last               2133
_journal_paper_doi               10.1021/ja993120j
_journal_volume                  122
_journal_year                    2000
_chemical_formula_moiety         'C16 H14 O4 S2 '
_chemical_formula_sum            'C16 H14 O4 S2'
_chemical_formula_weight         334.40
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      61
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_audit_creation_date             'Mon Jan 25 20:42:41 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   21.786(4)
_cell_length_b                   15.756(2)
_cell_length_c                   8.818(3)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      13.7
_cell_measurement_theta_min      10.3
_cell_volume                     3026.9(12)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      193.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.04560
_diffrn_orient_matrix_UB_12      -0.00615
_diffrn_orient_matrix_UB_13      0.00681
_diffrn_orient_matrix_UB_21      -0.00451
_diffrn_orient_matrix_UB_22      -0.06314
_diffrn_orient_matrix_UB_23      0.00239
_diffrn_orient_matrix_UB_31      0.00266
_diffrn_orient_matrix_UB_32      -0.00167
_diffrn_orient_matrix_UB_33      -0.11314
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3945
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         0.00
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        2.00
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.366
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.739
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.468
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1392.00
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.140
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     199
_refine_ls_number_reflns         1268
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0492
_refine_ls_shift/su_max          0.0000
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00010|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0506
_refine_ls_wR_factor_ref         0.0506
_reflns_number_gt                1268
_reflns_number_total             3945
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            ja993120j_2.cif
_cod_data_source_block           (2-CH3OC6H4COS)2
_cod_original_cell_volume        3026.7(10)
_cod_original_sg_symbol_H-M      'P b c a '
_cod_original_formula_sum        'C16 H14 O4 S2 '
_cod_database_code               4115945