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_4115946
_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_sum            'C16 H14 O4 Se2'
_chemical_formula_weight         428.20
_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'
_audit_creation_date             'Mon Jan 18 23:12:57 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                92.194(9)
_cell_angle_beta                 115.366(6)
_cell_angle_gamma                85.140(9)
_cell_formula_units_Z            4
_cell_length_a                   8.2734(7)
_cell_length_b                   26.440(3)
_cell_length_c                   8.1081(6)
_cell_measurement_reflns_used    23
_cell_measurement_temperature    193.2
_cell_measurement_theta_max      11.9
_cell_measurement_theta_min      10.3
_cell_volume                     1596.9(3)
_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      0.02220
_diffrn_orient_matrix_UB_12      0.00186
_diffrn_orient_matrix_UB_13      -0.11140
_diffrn_orient_matrix_UB_21      0.13235
_diffrn_orient_matrix_UB_22      -0.00380
_diffrn_orient_matrix_UB_23      0.07760
_diffrn_orient_matrix_UB_31      -0.00198
_diffrn_orient_matrix_UB_32      -0.03769
_diffrn_orient_matrix_UB_33      -0.01360
_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  0.025
_diffrn_reflns_av_sigmaI/netI    0.069
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            7510
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.32
_diffrn_standards_decay_%        -0.02
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.646
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.625
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             840.00
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.310
_exptl_crystal_size_min          0.260
_refine_diff_density_max         0.58
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.377
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     397
_refine_ls_number_reflns         4659
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0333
_refine_ls_shift/su_max          0.0230
_refine_ls_shift/su_mean         0.0010
_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          0.0332
_refine_ls_wR_factor_ref         0.0331
_reflns_number_gt                4659
_reflns_number_total             7349
_reflns_threshold_expression     >3.0sigma(I)
_cod_data_source_file            ja993120j_3.cif
_cod_data_source_block           (2-CH3OC6H4COSe)2
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C16 H14 O4 Se2 '
_cod_database_code               4115946