First Isolation and Characterization of Sodium and Potassium Tellurocarboxylates: Structural Analysis of Te-Alkyl Telluroester
Shinzi Kato; Osamu Niyomura; Shohou Nakaiida; Yasuyuki Kawahara; Takahiro Kanda; Ryo Yamada; Shinya Hori; Inorganic Chemistry 38 (1999) 519–530; doi:10.1021/ic980815x

data_4321770
_publ_section_title
;
 First Isolation and Characterization of Sodium and Potassium
 Tellurocarboxylates: Structural Analysis of Te-Alkyl Telluroester
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              519
_journal_page_last               530
_journal_paper_doi               10.1021/ic980815x
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         'C8 H7 Cl O Te '
_chemical_formula_sum            'C8 H7 Cl O Te'
_chemical_formula_weight         282.20
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_audit_creation_date             'Tue Oct 21 09:35:20 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 92.74(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   5.975(3)
_cell_length_b                   14.517(2)
_cell_length_c                   10.617(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.7
_cell_volume                     919.9(5)
_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      296.2
_diffrn_measurement_device       'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      0.02140
_diffrn_orient_matrix_UB_12      0.05042
_diffrn_orient_matrix_UB_13      -0.06246
_diffrn_orient_matrix_UB_21      -0.01883
_diffrn_orient_matrix_UB_22      -0.04545
_diffrn_orient_matrix_UB_23      -0.07049
_diffrn_orient_matrix_UB_31      -0.16513
_diffrn_orient_matrix_UB_32      0.01171
_diffrn_orient_matrix_UB_33      -0.00463
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2407
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.4943
_diffrn_standards_decay_%        82.29
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.465
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.617
_exptl_absorpt_correction_type   '\y scans(North,Phillips & Mathews,1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             528.00
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_exptl_crystal_size_min          0.400
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_refine_diff_density_min         -1.05
_refine_ls_extinction_coef       0.394(8)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   1.705
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1797
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0326
_refine_ls_shift/esd_max         0.0149
_refine_ls_shift/esd_mean        0.0031
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00020|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0459
_reflns_number_observed          1797
_reflns_number_total             2206
_reflns_observed_criterion       >3.0sigma(I)
_cod_data_source_file            ic980815x.cif
_cod_data_source_block           4-ClC6H4COTeCH3
_cod_depositor_comments
;
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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(Fo) +
0.00020|Fo|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo) + 0.00020|Fo|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        919.8(4)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C8 H7 Cl O Te '
_cod_database_code               4321770