Macrocyclic multi-telluranes with hypervalent Te‒O apical linkages
Kobayashi, Kenji; Izawa, Hiroyuki; Furukawa, Naomichi; Yamaguchi, Kentaro; Horn, Ernst; Chemical Communications  (2001) 1428–; doi:10.1039/b103676a

data_7114771
_publ_section_title
;
 Macrocyclic multi-telluranes with hypervalent Te--O apical linkages
;
_journal_issue                   16
_journal_name_full               'Chemical Communications'
_journal_page_first              1428
_journal_paper_doi               10.1039/b103676a
_journal_year                    2001
_chemical_formula_moiety         'C66 H54 O12 Te3'
_chemical_formula_sum            'C76 H68 N3 O12 Te3'
_chemical_formula_weight         1598.19
_chemical_melting_point          'lattice decomposition at r.t.'
_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'
_cell_angle_alpha                76.682(1)
_cell_angle_beta                 75.167(1)
_cell_angle_gamma                65.688(1)
_cell_formula_units_Z            2
_cell_length_a                   13.2525(8)
_cell_length_b                   15.1873(9)
_cell_length_c                   19.937(1)
_cell_measurement_temperature    173.2
_cell_volume                     3499.3(3)
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR97
_diffrn_measured_fraction_theta_full 0.6906
_diffrn_measured_fraction_theta_max 0.6906
_diffrn_measurement_device_type  'Bruker CCD/Smart 1000'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            20229
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_exptl_absorpt_coefficient_mu    1.306
_exptl_absorpt_correction_T_max  0.578
_exptl_absorpt_correction_T_min  0.067
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.480
_exptl_crystal_size_min          0.420
_refine_diff_density_max         1.67
_refine_diff_density_min         -1.87
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.437
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     767
_refine_ls_number_reflns         12760
_refine_ls_R_factor_gt           0.0554
_refine_ls_shift/su_max          2.0289
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0820
_reflns_number_gt                12760
_reflns_number_total             14907
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b103676a.txt
_cod_data_source_block           (4)
_cod_original_cell_volume        3499.3(4)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C76 H68 N3 O12 Te3 '
_cod_database_code               7114771