#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/36/2003610.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_2003610
loop_
_publ_author_name
'Ng, S. W.'
_publ_section_title
;
 Tetramethylammonium Dichlorotriphenylstannate
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1124
_journal_page_last               1125
_journal_paper_doi               10.1107/S0108270194014678
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C22 H27 Cl2 N1 Sn1'
_chemical_formula_sum            'C22 H27 Cl2 N Sn'
_chemical_formula_weight         495.06
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 134.984(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   14.648(2)
_cell_length_b                   9.8802(5)
_cell_length_c                   10.900(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    300
_cell_measurement_theta_max      12
_cell_measurement_theta_min      10
_cell_volume                     1115.8(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.025
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            1093
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.396
_exptl_absorpt_correction_T_max  1.0892
_exptl_absorpt_correction_T_min  0.9007
_exptl_absorpt_correction_type
;
empirical (Walker & Stuart, 1983)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_description       irregular
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_exptl_crystal_size_rad          0.16
_refine_diff_density_max         0.19(2)
_refine_diff_density_min         0.07(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.389
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1004
_refine_ls_R_factor_obs          0.020
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0004F² + 1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.025
_reflns_number_observed          1004
_reflns_number_total             1007
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            ta1012.cif
_cod_data_source_block           ta1012a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0004F^2^ +
1]' 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) +
0.0004F^2^ + 1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1115.7(2)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C22 H27 Cl2 N1 Sn1'
_cod_database_code               2003610
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,y,-z
1/2+x,1/2+y,z
1/2-x,1/2+y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Sn 0 .25 0 2.445(7)
Cl .23377(7) .2433(3) .1360(1) 3.81(2)
N 0 .4305(7) -.500 4.1(2)
C1 0 .4670(7) 0 2.6(1)
C2 .0757(4) .5402(6) -.0102(5) 3.3(1)
C3 .0748(4) .6803(6) -.0122(5) 4.0(1)
C4 0 .751(2) 0 4.4(2)
C5 -.0621(3) .1451(5) -.2199(4) 2.6(1)
C6 -.1776(4) .1804(6) -.3865(5) 3.2(1)
C7 -.2176(4) .1150(7) -.5311(5) 4.1(1)
C8 -.1463(4) .0117(7) -.5128(5) 4.7(1)
C9 -.0320(4) -.0242(6) -.3485(5) 4.4(1)
C10 .0093(4) .0428(6) -.2051(5) 3.7(1)
C11 .0915(7) .344(1) -.3486(9) 9.9(3)
C12 .0621(6) .5147(9) -.5325(8) 9.3(2)
H1 .128 .492 -.017 ?
H2 .127 .726 -.022 ?
H3 0 .847 0 ?
H4 -.229 .250 -.401 ?
H5 -.295 .142 -.645 ?
H6 -.175 -.035 -.611 ?
H7 .019 -.094 -.334 ?
H8 .089 .017 -.092 ?
H9 .045 .293 -.333 ?
H10 .132 .283 -.366 ?
H11 .155 .397 -.248 ?
H12 -.001 .569 -.632 ?
H13 .125 .571 -.435 ?
H14 .102 .457 -.553 ?
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
Cl Sn C1 . 2_555 177.1(2) yes
Cl Sn C1 . . 91.50(10) yes
Cl Sn C5 . . 88.40(10) yes
Cl Sn C5 . 2_555 90.20(10) yes
Cl Sn C1 2_555 . 91.50(10) yes
Cl Sn C5 2_555 . 90.20(10) yes
Cl Sn C5 2_555 2_555 88.40(10) yes
Cl Sn C5 2_555 2_555 119.00(10) yes
Cl Sn C5 . . 119.00(10) yes
C5 Sn C5 . 2_555 121.9(3) yes
C11 N C11 . 2_554 108.0(10) yes
C11 N C12 . . 107.1(6) yes
C11 N C12 2_554 . 107.1(6) yes
C12 N C12 . 2_554 110.0(10) yes
Sn C1 C2 . . 121.3(4) yes
Sn C1 C2 . 2_555 121.3(4) yes
C2 C1 C2 . . 117.4(7) yes
C1 C2 C3 . . 121.4(6) yes
C2 C3 C4 . . 120.0(10) yes
C3 C4 C3 . . 119(2) yes
Sn C5 C6 . . 120.2(4) yes
Sn C5 C10 . . 122.5(4) yes
C6 C5 C10 . . 117.3(5) yes
C5 C6 C7 . . 120.7(6) yes
C6 C7 C8 . . 120.9(6) yes
C7 C8 C9 . . 118.8(6) yes
C8 C9 C10 . . 120.4(6) yes
C5 C10 C9 . . 121.9(6) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn Cl 2.5980(10) yes
Sn C1 2.144(8) yes
Sn C5 2.137(5) yes
N C11 1.460(10) yes
N C12 1.448(9) yes
C1 C2 1.392(7) yes
C2 C3 1.385(8) yes
C3 C4 1.380(10) yes
C5 C6 1.392(7) yes
C5 C10 1.379(8) yes
C6 C7 1.392(8) yes
C7 C8 1.370(10) yes
C8 C9 1.380(10) yes
C9 C10 1.383(8) yes
