#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003225.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_2003225
_journal_name_full     'Acta Crystallographica'
_journal_year          1995
_journal_volume    	C51
_journal_page_first    	398
_journal_page_last    	401
_publ_section_title    	
;
Trimethylammonium Tin Sulfide
;
_chemical_formula_moiety    	'C6 H20 N2 S7 Sn3, H1.44 O0.72'
_chemical_formula_sum    	'C6 H21.44 N2 O0.72 S7 Sn3'
_chemical_formula_weight    	713.70
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    'x,-y,1/2+z'
    '-x,-y,-z'
    '-x,y,1/2-z'
    '1/2+x,1/2+y,z'
    '1/2+x,1/2-y,1/2+z'
    '1/2-x,1/2-y,-z'
    '1/2-x,1/2+y,1/2-z'
_symmetry_space_group_name_H-M    	'C 1 2/c 1'
_cell_length_a    	22.965(3)
_cell_length_b    	13.196(3)
_cell_length_c    	15.823(3)
_cell_angle_alpha    	90.
_cell_angle_beta    	108.28(1)
_cell_angle_gamma    	90.
_cell_volume    	4553.1(15)
_cell_formula_units_Z    	8
_exptl_crystal_density_diffrn    	2.082
_exptl_crystal_density_meas    	?
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.7107
_cell_measurement_reflns_used    	12
_cell_measurement_theta_min    	12
_cell_measurement_theta_max    	14
_exptl_absorpt_coefficient_mu    	3.89
_cell_measurement_temperature    	294
_exptl_crystal_description    	'pinacoids'
_exptl_crystal_size_max    	0.14
_exptl_crystal_size_mid    	0.04
_exptl_crystal_size_min    	0.04
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'transparent'
_chemical_compound_source    	?
_diffrn_measurement_device    	'Picker'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'analytical'
_exptl_absorpt_correction_T_min    	0.607
_exptl_absorpt_correction_T_max    	0.778
_diffrn_reflns_number    	5321
_reflns_number_total    	4281
_reflns_number_observed    	4111
_reflns_observed_criterion    	I>3\s(I)
_diffrn_reflns_av_R_equivalents    	0.024
_diffrn_reflns_theta_max    	28.0
_diffrn_reflns_limit_h_min    	-30
_diffrn_reflns_limit_h_max    	30
_diffrn_reflns_limit_k_min    	0
_diffrn_reflns_limit_k_max    	17
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	20
_diffrn_standards_number    	1
_diffrn_standards_interval_count    	20
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	-25
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.058
_refine_ls_wR_factor_obs    	0.041
_refine_ls_goodness_of_fit_obs    	1.54
_refine_ls_number_reflns    	4108
_refine_ls_number_parameters    	166
_refine_ls_hydrogen_treatment    	'H atoms were not located'
_refine_ls_weighting_scheme    	'w = 1/[\s^2^(I) + 0.0009I^2^]^1/2^'
_refine_ls_shift/esd_max    	0.02
_refine_diff_density_max    	0.65
_refine_diff_density_min    	-1.06
_refine_ls_extinction_method    	'isotropic secondary'
_refine_ls_extinction_coef    	0.54E-4(1)
_atom_type_scat_source    	'IntTabIV'
loop_
    _atom_site_label
    _atom_site_occupancy
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_B_iso_or_equiv
    Sn(1) 1 .29415(2) .69483(4) .26085(5) 3.5(1)
    Sn(2) 1 .28688(2) .96773(4) .25925(5) 3.5(1)
    Sn(3) 1 .42598(2) .84104(4) .26001(4) 3.4(1)
    S(1) 1 .3135(1) .8339(1) .1553(2) 3.5(1)
    S(2) 1 .2472(1) .8272(2) .3248(2) 4.6(1)
    S(3) 1 .4650(1) .8460(2) .1365(2) 4.3(1)
    S(4) 1 .3971(1) .9920(2) .3256(2) 5.1(1)
    S(5) 1 .2385(1) .5935(2) .1374(2) 4.7(1)
    S(6) 1 .2248(1) 1.0620(2) .1345(2) 4.4(1)
    S(7) 1 .4047(1) .6851(2) .3277(2) 4.6(1)
    N(1) 1 .3888(6) 1.1529(10) .0364(12) 12.7(8)
    C(1) 1 .4553(6) 1.1417(12) .0530(11) 9.8(6)
    C(2) 1 .3558(6) 1.0626(11) .0449(10) 8.2(6)
    C(3) 1 .3626(8) 1.2510(12) .0456(12) 12.2(8)
    O(1) 0.23(2) .5000 .3510(26) .2500 13.6(17)
    O(2) .49(2) .3959(8) .4532(16) .2357(16) 11.9(10)
    N(2) .63(4) .3742(15) .6249(24) -.0411(21) 14.2(9)
    N(3) .27(3) .406(3) .651(5) .023(4) 12.4(18)
    C(4) .98(2) .3400(9) .6663(15) -.0002(13) 11.9(6)
    C(5) .76(3) .3827(12) .7098(22) -.0902(18) 13.7(8)
    C(6) .79(4) .4384(12) .5689(20) -.0058(18) 13.8(8)
    C(7) .61(3) .3737(16) .5810(28) .0609(23) 13.7(11)