1-Iodo-2-<i>p</i>-tolyl-1-tellura-2-azaindene
Hamor, T. A.; Maslakov, A. G.; McWhinnie, W. R.; Acta Crystallographica Section C 51 (1995) 2062–2064; doi:10.1107/S0108270194010802

data_2004025
_publ_section_title
;
 1-Iodo-2-<i>p</i>-tolyl-1-tellura-2-azaindene
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2062
_journal_page_last               2064
_journal_paper_doi               10.1107/S0108270194010802
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'recrystallized from chloroform'
_chemical_formula_moiety         'C14 H12 I1 N1 Te1'
_chemical_formula_sum            'C14 H12 I N Te'
_chemical_formula_weight         448.8
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                72.17(2)
_cell_angle_beta                 76.76(3)
_cell_angle_gamma                68.31(3)
_cell_formula_units_Z            2
_cell_length_a                   8.127(5)
_cell_length_b                   9.952(2)
_cell_length_c                   9.992(3)
_cell_measurement_reflns_used    92
_cell_measurement_temperature    293
_cell_measurement_theta_max      18
_cell_measurement_theta_min      6
_cell_volume                     708.7(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.009
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2675
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.35
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    2.103
_exptl_crystal_description       'chunky blocks'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.66
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.67
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     169
_refine_ls_number_reflns         2092
_refine_ls_R_factor_obs          0.0278
_refine_ls_shift/esd_max         0.06
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0015F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0382
_reflns_number_observed          2092
_reflns_number_total             2484
_reflns_observed_criterion       F>5\s(F)
_cod_data_source_file            mu1134.cif
_cod_data_source_block           mu1134a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0015F^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^(F) +
0.0015F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C14 H12 I1 N1 Te1'
_cod_database_code               2004025