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_2009523
_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            'C18 H15 I Sn'
_chemical_formula_weight         476.91
_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                83.928(14)
_cell_angle_beta                 78.372(12)
_cell_angle_gamma                76.748(11)
_cell_formula_units_Z            4
_cell_length_a                   9.8737(12)
_cell_length_b                   9.9216(16)
_cell_length_c                   18.799(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      44.0
_cell_measurement_theta_min      40.0
_cell_volume                     1752.3(5)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\=\a
_diffrn_radiation_wavelength     1.54108
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13046
_diffrn_reflns_theta_max         50
_diffrn_standards_decay_%        +-1.5
_diffrn_standards_interval_time  60
_diffrn_standards_number         5
_exptl_absorpt_coefficient_mu    25.78
_exptl_absorpt_correction_T_max  0.20
_exptl_absorpt_correction_T_min  0.01
_exptl_absorpt_correction_type   'Gaussian integration (20 x 20 x 20)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_description       parallelepiped
_exptl_crystal_size_max          '0.56 (101,\=10\=1)'
_exptl_crystal_size_mid          '0.18 (011,0\=1\=1)'
_exptl_crystal_size_min          '0.12 (01\=1,0\=11)'
_refine_diff_density_max         0.73
_refine_diff_density_min         -1.06
_refine_ls_extinction_coef       0.629(13)
_refine_ls_extinction_method     'Zachariasen (1967)'
_refine_ls_goodness_of_fit_obs   1.62
_refine_ls_number_parameters     482
_refine_ls_number_reflns         4711
_refine_ls_R_factor_obs          0.037
_refine_ls_shift/esd_max         0.15
_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         0.039
_reflns_number_observed          4711
_reflns_number_total             6625
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            br1044.cif
_cod_data_source_block           br1044br1044_structure_3_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_original_formula_sum        'C18 H15 I1 Sn1'
_cod_database_code               2009523