Bis(2-biphenyl) Telluride
Chen, H.; Hamor, T. A.; Singh, K.; McWhinnie, W. R.; Acta Crystallographica Section C 52 (1996) 711–713; doi:10.1107/S0108270195011176

data_2004590
_publ_section_title
;
 Bis(2-biphenyl) Telluride
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              711
_journal_page_last               713
_journal_paper_doi               10.1107/S0108270195011176
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C24 H18 Te'
_chemical_formula_weight         434.0
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabC
_cell_angle_alpha                90
_cell_angle_beta                 93.92(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.784(3)
_cell_length_b                   20.606(5)
_cell_length_c                   11.705(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      9
_cell_volume                     1873.1(10)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution
'TEXSAN (Molecular Structure Corporation, 1993)'
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5671
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.642
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.71
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.041
_refine_ls_hydrogen_treatment    'H atoms freely refined'
_refine_ls_number_parameters     298
_refine_ls_number_reflns         2715
_refine_ls_R_factor_obs          0.0346
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(F^2^)+(0.0276P)^2^+1.61P] where P = (F~o~^2^+2F~c~^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0773
_reflns_number_observed          1828
_reflns_number_total             2715
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            cf1026.cif
_cod_data_source_block           cf1026a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'1/[\s^2^(F^2^)+(0.0276P)^2^+1.61P] where P = (F~o~^2^+2F~c~^2^)/3'
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^2^)+(0.0276P)^2^+1.61P] where P = (F~o~^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1873.1
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004590