#------------------------------------------------------------------------------
#$Date: 2017-07-06 17:00:34 +0200 (jue 06 de jul de 2017) $
#$Revision: 198514 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/44/2004475.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004475
loop_
_publ_author_name
'Halfpenny, J.'
_publ_section_title
;
 Trimethylammonium Trichlorostannate(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              340
_journal_page_last               342
_journal_paper_doi               10.1107/S0108270195009668
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[N H (C H3)3]+, (Cl3 Sn)-'
_chemical_formula_sum            'C3 H10 Cl3 N Sn'
_chemical_formula_weight         285.17
_chemical_name_systematic
;
trimethylammonium trichlorostannate(IV)
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           36
_space_group_name_Hall           'C 2c -2'
_space_group_name_H-M_alt        'C m c 21'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.53(1)
_cell_length_b                   8.31(1)
_cell_length_c                   12.39(1)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    286
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     981.2(18)
_computing_data_collection       'Stoe  STADI-2'
_computing_data_reduction        'DATR (Small, 1977)'
_computing_molecular_graphics    'SNOOPI (Davies, 1983)'
_computing_structure_refinement  SHELX76
_computing_structure_solution    'SHELX76 (Sheldrick, 1976), Patterson'
_diffrn_ambient_temperature      288
_diffrn_measurement_device       'Stoe STADI-2 two-circle diffractometer'
_diffrn_measurement_method       'variable ω scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine focus X-ray tube'
_diffrn_radiation_type           'Mo  K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            583
_diffrn_reflns_reduction_process SHELX76
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        '<=5, corrected by interpolation'
_diffrn_standards_interval_count 20
_diffrn_standards_number         'one per layer'
_exptl_absorpt_coefficient_mu    3.11
_exptl_absorpt_correction_T_max  .886
_exptl_absorpt_correction_T_min  .330
_exptl_absorpt_correction_type   'integration (SHELX76)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.930
_exptl_crystal_density_meas      1.921
_exptl_crystal_density_method    flotation
_exptl_crystal_description       'thin plates, tabular on (010)'
_exptl_crystal_F_000             544
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.44
_exptl_crystal_size_min          0.039
_refine_diff_density_max         0.65
_refine_diff_density_min         -0.45
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.906
_refine_ls_hydrogen_treatment    'H-atom treatment: see text'
_refine_ls_matrix_type           full
_refine_ls_number_constraints    3
_refine_ls_number_parameters     50
_refine_ls_number_reflns         552
_refine_ls_R_factor_obs          0.031
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        0.0
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.031
_reflns_number_observed          552
_reflns_number_total             580
_reflns_observed_criterion       >3\s(I)
_cod_data_source_file            bm1018.cif
_cod_data_source_block           sna
_cod_depositor_comments
;
 Changing the space group from 'P 2c -2' to 'C 2c -2' after consulting
 the original publication. All related space group information was changed
 accordingly.

 Antanas Vaitkus,
 2017-07-06
;
_cod_original_cell_volume        981(3)
_cod_original_formula_sum        'C3 H10 Cl3 N1 Sn1'
_cod_database_code               2004475
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,z+1/2
3 -x,y,z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z
6 -x+1/2,-y+1/2,z+1/2
7 -x+1/2,y+1/2,z
8 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Sn 0.0887(7) 0.0469(4) 0.0432(4) -.0070(10) 0.000 0.000
Cl1 0.121(4) 0.062(2) 0.048(2) 0.005(2) 0.000 0.000
Cl2 0.091(2) 0.0740(10) 0.091(2) -.004(3) 0.018(3) -.0120(10)
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
_atom_site_refinement_flags
Sn 0.0000 0.0390(1) 0.2500 0.0596(5) Uani ? ? S
Cl1 0.0000 0.0193(5) 0.4525(3) 0.077(4) Uani ? ? S
Cl2 0.1840(3) 0.2532(3) 0.2572(5) 0.085(2) Uani ? ? ?
N 0.000 0.565(1) -.027(1) 0.052(3) Uiso ? ? S
C2 0.117(2) 0.578(2) 0.043(1) 0.12(1) Uiso ? ? ?
C1 0.000 0.411(3) -.082(2) 0.11(1) Uiso ? ? S
H1 0.118 0.475 0.096 0.300(6) Uiso calc C2 ?
H2 0.107 0.686 0.090 0.100(6) Uiso calc C2 ?
H3 0.214 0.581 -0.002 0.100(6) Uiso calc C2 ?
H4 0.00 0.314 -.024 0.093(7) Uiso calc C1 S
H5 0.093 0.403 -.132 0.053(7) Uiso calc C1 ?
H6 0.00 0.67(2) -.08(1) 0.06(4) Uiso ? ? S
loop_
_atom_type_symbol
_atom_type_scat_source
C SHELX76
H SHELX76
N SHELX76
Cl SHELX76
Sn SHELX76
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Sn Cl2 . 90.6(2) yes
Cl2 Sn Cl2 4 89.10(10) yes
C1 N C2 . 111.0(10) yes
C2 N C2 4 104(2) yes
H6 N C2 . 109(4) ?
H6 N C1 . 114(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn Cl1 2.515(4) yes
Sn Cl2 2.500(3) yes
N C1 1.45(2) yes
N C2 1.42(2) yes
N H6 1.10(10) no
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Cl1 H6 2.61(5) 2_565 yes
Cl2 H6 2.71(6) 2_565 yes
Cl1 H4 2.78(5) 2 yes
Cl2 H1 2.78(6) . yes
