Comparison of the structures of two trimesityltin iodide solvates and triphenyltin iodide
Simard, M.G.; Wharf, I.; Acta Crystallographica Section C 50 (1994) 397–403; doi:10.1107/S0108270193008935

data_2009522
_publ_section_title
;
 Comparison of the structures of two trimesityltin iodide solvates and
 triphenyltin iodide
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              397
_journal_page_last               403
_journal_paper_doi               10.1107/S0108270193008935
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C61 H74 I2 Sn2'
_chemical_formula_weight         1298.49
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
;Cromer & Mann (1968) for non-H atoms and Stewart, Davidson & Simpson
(1965) for H atoms
;
_cell_angle_alpha                77.738(11)
_cell_angle_beta                 84.234(11)
_cell_angle_gamma                89.421(12)
_cell_formula_units_Z            2
_cell_length_a                   8.6431(13)
_cell_length_b                   16.823(2)
_cell_length_c                   19.970(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      22.0
_cell_measurement_theta_min      20.0
_cell_volume                     2822.9(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.0.71073
_diffrn_reflns_av_R_equivalents  0.029
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            19834
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        +-4.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         7
_exptl_absorpt_coefficient_mu    2.00
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_correction_T_min  0.58
_exptl_absorpt_correction_type   'Gaussian integration (20 x 20 x 20)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          '0.34 (1\=1\=1,\=111)'
_exptl_crystal_size_mid          '0.25 (11\=2,\=1\=12)'
_exptl_crystal_size_min          '0.14 (001,00\=1)'
_refine_diff_density_max         4.52
_refine_diff_density_min         -1.01
_refine_ls_goodness_of_fit_obs   2.28
_refine_ls_number_parameters     643
_refine_ls_number_reflns         5425
_refine_ls_R_factor_obs          0.068
_refine_ls_shift/esd_max         0.37
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0001F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.079
_reflns_number_observed          5425
_reflns_number_total             9923
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            br1044.cif
_cod_data_source_block           br1044_structure_2_of_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0001F^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) +
0.0001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2009522