#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/55/2225552.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_2225552
loop_
_publ_author_name
'Lo, Kong Mun'
'Ng, Seik Weng'
_publ_section_title
;
 Bis(trimethylphenylammonium)
 hexa[bromido/chlorido(0.792/0.208)]stannate(IV)
;
_journal_coeditor_code           HB5336
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m353
_journal_paper_doi               10.1107/S160053681000680X
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '(C9 H14 N)2 [Sn Br4.75 Cl1.25]'
_chemical_formula_moiety         '2(C9 H14 N +), Br4.75 Cl1.25 Sn1 2-'
_chemical_formula_sum            'C18 H28 Br4.75 Cl1.25 N2 Sn'
_chemical_formula_weight         815.00
_chemical_name_systematic
;
Bis(trimethylphenylammonium) hexa[bromido/chlorido(0.792/0.208)]stannate(IV)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.4330(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.80030(10)
_cell_length_b                   10.6362(2)
_cell_length_c                   14.2869(2)
_cell_measurement_reflns_used    4823
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.2
_cell_measurement_theta_min      2.4
_cell_volume                     1295.07(3)
_computing_cell_refinement       'SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2009)'
_computing_data_reduction        'SAINT (Bruker, 2009)'
_computing_molecular_graphics    'X-SEED (Barbour, 2001)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART APEX diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12094
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.39
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.451
_exptl_absorpt_correction_T_max  0.2828
_exptl_absorpt_correction_T_min  0.1860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.090
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             775
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.578
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     133
_refine_ls_number_reflns         2974
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0273P)²+0.3311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0491
_refine_ls_wR_factor_ref         0.0516
_reflns_number_gt                2507
_reflns_number_total             2974
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb5336.cif
_cod_data_source_block           I
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2225552
_cod_database_fobs_code          2225552
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn1 0.5000 0.5000 0.5000 0.02940(7) Uani d S 1 . .
Br Br1 0.79909(3) 0.50477(3) 0.52754(2) 0.04523(11) Uani d P 0.7415(13) . .
Br Br2 0.50568(4) 0.71415(3) 0.58689(2) 0.04665(11) Uani d P 0.8514(14) . .
Br Br3 0.53087(4) 0.38474(3) 0.66315(2) 0.04326(11) Uani d P 0.7821(14) . .
Cl Cl1 0.79909(3) 0.50477(3) 0.52754(2) 0.04523(11) Uani d P 0.2585(14) . .
Cl Cl2 0.50568(4) 0.71415(3) 0.58689(2) 0.04665(11) Uani d P 0.1486(14) . .
Cl Cl3 0.53087(4) 0.38474(3) 0.66315(2) 0.04326(11) Uani d P 0.2179(14) . .
N N1 0.8193(2) 0.0359(2) 0.70182(15) 0.0404(5) Uani d . 1 . .
C C1 0.9413(3) 0.0799(2) 0.65257(17) 0.0354(5) Uani d . 1 . .
C C2 0.8999(3) 0.1456(3) 0.5678(2) 0.0586(8) Uani d . 1 . .
H H2 0.7949 0.1610 0.5382 0.070 Uiso calc R 1 . .
C C3 1.0162(4) 0.1887(3) 0.5271(3) 0.0689(10) Uani d . 1 . .
H H3 0.9879 0.2330 0.4692 0.083 Uiso calc R 1 . .
C C4 1.1700(4) 0.1687(3) 0.5682(2) 0.0564(8) Uani d . 1 . .
H H4 1.2466 0.1978 0.5390 0.068 Uiso calc R 1 . .
C C5 1.2101(4) 0.1053(3) 0.6533(2) 0.0636(9) Uani d . 1 . .
H H5 1.3155 0.0919 0.6831 0.076 Uiso calc R 1 . .
C C6 1.0965(3) 0.0603(3) 0.6963(2) 0.0566(8) Uani d . 1 . .
H H6 1.1253 0.0170 0.7546 0.068 Uiso calc R 1 . .
C C7 0.8529(4) -0.0962(3) 0.7393(3) 0.0619(9) Uani d . 1 . .
H H7A 0.8527 -0.1518 0.6864 0.093 Uiso calc R 1 . .
H H7B 0.7735 -0.1221 0.7708 0.093 Uiso calc R 1 . .
H H7C 0.9537 -0.0988 0.7847 0.093 Uiso calc R 1 . .
C C8 0.8202(4) 0.1222(3) 0.7851(2) 0.0636(9) Uani d . 1 . .
H H8A 0.9203 0.1176 0.8310 0.095 Uiso calc R 1 . .
H H8B 0.7393 0.0973 0.8156 0.095 Uiso calc R 1 . .
H H8C 0.8015 0.2069 0.7618 0.095 Uiso calc R 1 . .
C C9 0.6576(3) 0.0366(3) 0.6359(2) 0.0567(8) Uani d . 1 . .
H H9A 0.6272 0.1215 0.6175 0.085 Uiso calc R 1 . .
H H9B 0.5852 0.0008 0.6689 0.085 Uiso calc R 1 . .
H H9C 0.6569 -0.0122 0.5793 0.085 Uiso calc R 1 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sn Sn -0.6537 1.4246 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
Cl1 Sn1 Br1 3_666 3_666 0.00(2) ?
Cl1 Sn1 Br1 3_666 . 180.000(15) ?
Br1 Sn1 Br1 3_666 . 180.000(15) ?
Cl1 Sn1 Cl3 3_666 3_666 89.879(10) ?
Br1 Sn1 Cl3 3_666 3_666 89.879(10) ?
Br1 Sn1 Cl3 . 3_666 90.121(10) ?
Cl1 Sn1 Br3 3_666 3_666 89.879(10) ?
Br1 Sn1 Br3 3_666 3_666 89.879(10) ?
Br1 Sn1 Br3 . 3_666 90.121(10) ?
Cl3 Sn1 Br3 3_666 3_666 0.000(6) ?
Cl1 Sn1 Br3 3_666 . 90.121(10) ?
Br1 Sn1 Br3 3_666 . 90.121(10) ?
Br1 Sn1 Br3 . . 89.879(10) ?
Cl3 Sn1 Br3 3_666 . 180.0 ?
Br3 Sn1 Br3 3_666 . 180.0 ?
Cl1 Sn1 Br2 3_666 . 89.277(10) ?
Br1 Sn1 Br2 3_666 . 89.277(10) ?
Br1 Sn1 Br2 . . 90.723(10) ?
Cl3 Sn1 Br2 3_666 . 90.014(10) ?
Br3 Sn1 Br2 3_666 . 90.014(10) ?
Br3 Sn1 Br2 . . 89.986(10) ?
Cl1 Sn1 Br2 3_666 3_666 90.723(10) ?
Br1 Sn1 Br2 3_666 3_666 90.723(10) ?
Br1 Sn1 Br2 . 3_666 89.277(10) ?
Cl3 Sn1 Br2 3_666 3_666 89.986(10) ?
Br3 Sn1 Br2 3_666 3_666 89.986(10) ?
Br3 Sn1 Br2 . 3_666 90.014(10) ?
Br2 Sn1 Br2 . 3_666 180.0 ?
Cl1 Sn1 Cl2 3_666 3_666 90.723(10) ?
Br1 Sn1 Cl2 3_666 3_666 90.723(10) ?
Br1 Sn1 Cl2 . 3_666 89.277(10) ?
Cl3 Sn1 Cl2 3_666 3_666 89.986(10) ?
Br3 Sn1 Cl2 3_666 3_666 89.986(10) ?
Br3 Sn1 Cl2 . 3_666 90.014(10) ?
Br2 Sn1 Cl2 . 3_666 180.0 ?
Br2 Sn1 Cl2 3_666 3_666 0.000(6) ?
C8 N1 C1 . . 108.6(2) ?
C8 N1 C9 . . 108.1(2) ?
C1 N1 C9 . . 112.5(2) ?
C8 N1 C7 . . 109.1(2) ?
C1 N1 C7 . . 111.0(2) ?
C9 N1 C7 . . 107.4(2) ?
C6 C1 C2 . . 119.8(2) ?
C6 C1 N1 . . 119.2(2) ?
C2 C1 N1 . . 120.8(2) ?
C1 C2 C3 . . 118.9(3) ?
C1 C2 H2 . . 120.6 ?
C3 C2 H2 . . 120.6 ?
C4 C3 C2 . . 122.3(3) ?
C4 C3 H3 . . 118.9 ?
C2 C3 H3 . . 118.9 ?
C3 C4 C5 . . 118.4(3) ?
C3 C4 H4 . . 120.8 ?
C5 C4 H4 . . 120.8 ?
C4 C5 C6 . . 121.0(3) ?
C4 C5 H5 . . 119.5 ?
C6 C5 H5 . . 119.5 ?
C1 C6 C5 . . 119.6(3) ?
C1 C6 H6 . . 120.2 ?
C5 C6 H6 . . 120.2 ?
N1 C7 H7A . . 109.5 ?
N1 C7 H7B . . 109.5 ?
H7A C7 H7B . . 109.5 ?
N1 C7 H7C . . 109.5 ?
H7A C7 H7C . . 109.5 ?
H7B C7 H7C . . 109.5 ?
N1 C8 H8A . . 109.5 ?
N1 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
N1 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
N1 C9 H9A . . 109.5 ?
N1 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
N1 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Sn1 Cl1 3_666 2.5630(3) ?
Sn1 Br1 3_666 2.5630(3) ?
Sn1 Br1 . 2.5630(3) y
Sn1 Cl3 3_666 2.5874(3) ?
Sn1 Br3 3_666 2.5874(3) ?
Sn1 Br2 . 2.5886(3) y
Sn1 Br3 . 2.5874(3) y
Sn1 Br2 3_666 2.5886(3) ?
Sn1 Cl2 3_666 2.5886(3) ?
N1 C8 . 1.501(4) ?
N1 C1 . 1.498(3) ?
N1 C9 . 1.498(3) ?
N1 C7 . 1.506(4) ?
C1 C6 . 1.368(4) ?
C1 C2 . 1.367(4) ?
C2 C3 . 1.375(4) ?
C2 H2 . 0.9300 ?
C3 C4 . 1.352(4) ?
C3 H3 . 0.9300 ?
C4 C5 . 1.357(5) ?
C4 H4 . 0.9300 ?
C5 C6 . 1.383(4) ?
C5 H5 . 0.9300 ?
C6 H6 . 0.9300 ?
C7 H7A . 0.9600 ?
C7 H7B . 0.9600 ?
C7 H7C . 0.9600 ?
C8 H8A . 0.9600 ?
C8 H8B . 0.9600 ?
C8 H8C . 0.9600 ?
C9 H9A . 0.9600 ?
C9 H9B . 0.9600 ?
C9 H9C . 0.9600 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
C8 N1 C1 C6 . . . . 73.7(3) ?
C9 N1 C1 C6 . . . . -166.6(3) ?
C7 N1 C1 C6 . . . . -46.2(4) ?
C8 N1 C1 C2 . . . . -102.3(3) ?
C9 N1 C1 C2 . . . . 17.4(4) ?
C7 N1 C1 C2 . . . . 137.8(3) ?
C6 C1 C2 C3 . . . . 1.4(5) ?
N1 C1 C2 C3 . . . . 177.3(3) ?
C1 C2 C3 C4 . . . . -0.3(6) ?
C2 C3 C4 C5 . . . . -0.8(6) ?
C3 C4 C5 C6 . . . . 1.0(5) ?
C2 C1 C6 C5 . . . . -1.2(5) ?
N1 C1 C6 C5 . . . . -177.3(3) ?
C4 C5 C6 C1 . . . . 0.0(5) ?
