Trimethyl[3-(triphenylstannyl)propyl]ammonium Iodide
Howie, R. A.; Wardell, J. L.; Acta Crystallographica Section C 52 (1996) 1668–1670; doi:10.1107/S0108270196000881

data_2005104
_publ_section_title
;
 Trimethyl[3-(triphenylstannyl)propyl]ammonium Iodide
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1668
_journal_page_last               1670
_journal_paper_doi               10.1107/S0108270196000881
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C24 H30 N Sn , I'
_chemical_formula_sum            'C24 H30 I N Sn'
_chemical_formula_weight         578.11
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 116.60(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.678(9)
_cell_length_b                   7.627(3)
_cell_length_c                   19.099(10)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    198
_cell_measurement_theta_max      10.8
_cell_measurement_theta_min      8.3
_cell_volume                     2433(2)
_diffrn_measurement_device       'Nicolet P3'
_diffrn_measurement_method       '\q/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.024
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4799
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        2
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    2.32
_exptl_absorpt_correction_T_max  0.42
_exptl_absorpt_correction_T_min  0.17
_exptl_absorpt_correction_type
'empirical, \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.578
_exptl_crystal_density_method    none
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.23
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.430
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     256
_refine_ls_number_reflns         3045
_refine_ls_R_factor_obs          0.043
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.000641F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          3045
_reflns_number_total             4308
_reflns_observed_criterion       F>4\s(F)
_cod_data_source_file            cf1055.cif
_cod_data_source_block           cf1055a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' 1/[\s^2^(F)+0.000641F^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)+0.000641F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2005104