Trimethyl[(trimethylstannyl)methyl]ammonium Iodide
Cox, P. J.; Wardell, J. L.; Acta Crystallographica Section C 51 (1995) 2037–2039; doi:10.1107/S0108270195004495

data_2004043
_publ_section_title
;
 Trimethyl[(trimethylstannyl)methyl]ammonium Iodide
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2037
_journal_page_last               2039
_journal_paper_doi               10.1107/S0108270195004495
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'Chemical synthesis'
_chemical_formula_sum            'C7 H20 I N Sn'
_chemical_formula_weight         363.83
_chemical_name_systematic
;
 trimethyl[(trimethylstannyl)methyl]ammoniumiodide
;
_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'
_cell_angle_alpha                90.00
_cell_angle_beta                 94.044(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.544(3)
_cell_length_b                   6.8416(8)
_cell_length_c                   14.2204(6)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.04
_cell_measurement_theta_min      3.02
_cell_volume                     1314.4(3)
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Delft Instruments FAST'
_diffrn_measurement_method       'Area detector '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .056
_diffrn_reflns_av_sigmaI/netI    0.046
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -015
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -07
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -016
_diffrn_reflns_number            5284
_diffrn_reflns_theta_max         25.04
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    4.246
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  .49
_exptl_absorpt_correction_type   'DIFABS (Walker & Stewart, 1983)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.838
_exptl_crystal_description       lozenge
_exptl_crystal_F_000             688
_exptl_crystal_size_max          .4
_exptl_crystal_size_mid          .2
_exptl_crystal_size_min          .15
_refine_diff_density_max         1.321
_refine_diff_density_min         -0.656
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   .920
_refine_ls_goodness_of_fit_obs   .979
_refine_ls_hydrogen_treatment    'H atoms in riding mode'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     93
_refine_ls_number_reflns         1974
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_restrained_S_obs      0.979
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_obs          .034
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0613P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .096
_refine_ls_wR_factor_obs         .0860
_reflns_number_observed          1690
_reflns_number_total             1975
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            na1164.cif
_cod_data_source_block           clp1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 'calc
w=1/[\s^2^(Fo^2^)+(0.0613P)^2^] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0613P)^2^]
where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1314.5(3)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2004043