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_2009521
_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            'C55 H66 Cl3 D I2 Sn2'
_chemical_formula_weight         1326.69
_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                94.08(4)
_cell_angle_beta                 96.59(4)
_cell_angle_gamma                91.44(4)
_cell_formula_units_Z            2
_cell_length_a                   8.413(5)
_cell_length_b                   16.859(8)
_cell_length_c                   19.184(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    225
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      20.0
_cell_volume                     2695(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\=\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18878
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        +-4.0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.25
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   'Gaussian integration (20 x 20 x 20)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          '0.68 (010,0\=10)'
_exptl_crystal_size_mid          '0.50 (111,\=1\=1\=1)'
_exptl_crystal_size_min          '0.08 (001,00\=1)'
_refine_diff_density_max         2.27
_refine_diff_density_min         -1.72
_refine_ls_goodness_of_fit_obs   3.00
_refine_ls_number_parameters     559
_refine_ls_number_reflns         7199
_refine_ls_R_factor_obs          0.045
_refine_ls_shift/esd_max         0.16
_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         0.052
_reflns_number_observed          7199
_reflns_number_total             9443
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            br1044.cif
_cod_data_source_block           br1044_structure_1_of_4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

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_original_cell_volume        2694.6(2)
_cod_original_formula_sum        'C55 H66 Cl3 D1 I2 Sn2'
_cod_database_code               2009521