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_7114772
_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_compound_source        'in our lab.'
_chemical_formula_analytical     'C84 H79 O10 Te4 '
_chemical_formula_moiety         'C72 H64 O10 Te4'
_chemical_formula_structural     '(C72 H64 O10 Te4).1.5(C8 H10)'
_chemical_formula_sum            'C84 H79 O10 Te4'
_chemical_formula_weight         1758.94
_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                86.630(2)
_cell_angle_beta                 89.491(2)
_cell_angle_gamma                77.613(2)
_cell_formula_units_Z            8
_cell_length_a                   18.150(2)
_cell_length_b                   28.698(3)
_cell_length_c                   30.804(3)
_cell_measurement_reflns_used    300
_cell_measurement_temperature    123.15
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      0.0
_cell_volume                     15644(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_computing_structure_solution    'direct method SHELXS-97'
_diffrn_ambient_temperature      123.15
_diffrn_measurement_device       'Bruker CCD/Smart 1000'
_diffrn_orient_matrix_UB_11      0.00000
_diffrn_orient_matrix_UB_12      0.00000
_diffrn_orient_matrix_UB_13      0.00000
_diffrn_orient_matrix_UB_21      0.00000
_diffrn_orient_matrix_UB_22      0.00000
_diffrn_orient_matrix_UB_23      0.00000
_diffrn_orient_matrix_UB_31      0.00000
_diffrn_orient_matrix_UB_32      0.00000
_diffrn_orient_matrix_UB_33      0.00000
_diffrn_radiation_detector       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         ST
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.08189
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            93535
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         28.44
_diffrn_reflns_theta_min         0.66
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.533
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            clear
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             6968.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         7.30
_refine_diff_density_min         -2.74
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.574
_refine_ls_goodness_of_fit_ref   2.574
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     3527
_refine_ls_number_reflns         19579
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0877
_refine_ls_R_factor_gt           0.0877
_refine_ls_shift/su_max          10.4070
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00063|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.1337
_refine_ls_wR_factor_ref         0.1337
_reflns_number_gt                19579
_reflns_number_total             68077
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b103676a.txt
_cod_data_source_block           '_(5)'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_cell_measurement_temperature' value '-150' was changed to '123.15'
- it was converted from degrees Celsius(C) to
Kelvins(K).

'_diffrn_ambient_temperature' value '-150' was changed
to '123.15' - it was converted from degrees Celsius(C) to Kelvins(K).

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C84 H79 O10 Te4 '
_cod_database_code               7114772