Diphenyltin Diiodide
Howie, R. A.; Wardell, J. L.; Acta Crystallographica Section C 52 (1996) 1424–1426; doi:10.1107/S0108270195016945

data_2004964
_publ_section_title
;
 Diphenyltin Diiodide
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1424
_journal_page_last               1426
_journal_paper_doi               10.1107/S0108270195016945
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C12 H10 I2 Sn'
_chemical_formula_weight         526.71
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 94.68(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.548(7)
_cell_length_b                   11.924(11)
_cell_length_c                   12.714(10)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.4
_cell_measurement_theta_min      10.7
_cell_volume                     1443(2)
_computing_cell_refinement       'Nicolet P3 Software'
_computing_data_collection
'Nicolet P3 Software (Nicolet XRD Corporation, 1980)'
_computing_data_reduction        'RDNIC (Howie, 1980)'
_computing_molecular_graphics
'PLOTAID (Cradwick, 1970) and ORTEX (McArdle, 1994)'
_computing_publication_material  'XPUB (Low, 1980)'
_computing_structure_refinement  'SHELX76 (Sheldrick, 1976)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4665
_diffrn_reflns_theta_max         30
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    5.98
_exptl_absorpt_correction_T_max  0.112
_exptl_absorpt_correction_T_min  0.049
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.424
_exptl_crystal_density_method    none
_exptl_crystal_description       block
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.72
_refine_diff_density_min         '-1.41 e \%A^-3^ (0.20\%A from I1)'
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.75
_refine_ls_hydrogen_treatment    'H atoms see text'
_refine_ls_number_parameters     137
_refine_ls_number_reflns         2779
_refine_ls_R_factor_obs          0.048
_refine_ls_shift/esd_max         0.050
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.012134F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          2779
_reflns_number_total             3758
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            cf1048.cif
_cod_data_source_block           cf1048a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.012134F^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) +
0.012134F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004964