#------------------------------------------------------------------------------
#$Date: 2011-03-31 12:48:06 +0100 (Thu, 31 Mar 2011) $
#$Revision: 17004 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002997.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_2002997
loop_
_publ_author_name
'Malchus, Michael'
'Jansen, Martin'
_publ_section_title
;
Structural Investigations of the Phase Transitions of
Tetramethylammonium Sulfate
;
_journal_name_full               'Acta Crystallographica, Section B'
_journal_page_first              494
_journal_page_last               502
_journal_volume                  54
_journal_year                    1998
_chemical_formula_moiety         '2 (C4 H12 N +) (S O4 2-)'
_chemical_formula_sum            'C8 H24 N2 O4 S'
_chemical_formula_weight         244.35
_chemical_name_systematic
;
 Tetramethylammonium Sulfate
;
_chemical_temperature_decomposition 565
_space_group_IT_number           125
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4 2 -1ab'
_symmetry_space_group_name_H-M   'P 4/n b m :1'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.8948(9)
_cell_length_b                   10.8948(9)
_cell_length_c                   10.789(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.3
_cell_measurement_theta_min      3.2
_cell_volume                     1280.6(3)
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71070
_diffrn_reflns_av_R_equivalents  .0151
_diffrn_reflns_av_sigmaI/netI    .0548
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3770
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         1.89
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .252
_exptl_absorpt_correction_T_max  .962
_exptl_absorpt_correction_T_min  .932
_exptl_absorpt_correction_type   'numerical with FACE cards'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.267
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_description       'see Fig. 4'
_exptl_crystal_F_000             536
_exptl_crystal_size_max          .38
_exptl_crystal_size_mid          .30
_exptl_crystal_size_min          .24
_refine_diff_density_max         .364
_refine_diff_density_min         -.283
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   10(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.312
_refine_ls_goodness_of_fit_obs   1.344
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     81
_refine_ls_number_reflns         792
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.324
_refine_ls_restrained_S_obs      1.358
_refine_ls_R_factor_all          .0786
_refine_ls_R_factor_obs          .0667
_refine_ls_shift/esd_max         <0.001
_refine_ls_shift/esd_mean        .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'w=1/[\s^2^(Fo^2^)+(0.0087P)^2^+0.9623P], where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         .1233
_refine_ls_wR_factor_obs         .1181
_reflns_number_observed          701
_reflns_number_total             792
_reflns_observed_criterion       I>2sigma(I)
_[local]_cod_cif_authors_sg_H-M  'P 4/n b m'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' tag was changed to
'_chemical_temperature_decomposition' since the value had been
'decomposition at 565 K'. The value 'decomposition at 565 K' was
changed to '565'.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               2002997
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, y+1/2, -z'
'-x+1/2, -y+1/2, -z'
'-x, y, -z'
'x, -y, -z'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z'
'-y, x, z'
'y, -x, z'
'-y+1/2, x+1/2, -z'
'y+1/2, -x+1/2, -z'
'-y, -x, -z'
'y, x, -z'
'-y+1/2, -x+1/2, z'
'y+1/2, x+1/2, z'
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
S1 .0243(4) .0243(4) .0252(6) .000 .000 .000
O1 .0580(12) .0580(12) .061(2) .011(2) .0198(10) -.0198(10)
N1 .0301(8) .0301(8) .0321(12) .0002(11) -.0014(8) .0014(8)
C1 .049(2) .0412(15) .053(2) -.0030(12) -.0167(14) -.0029(13)
C2 .0434(14) .0434(14) .041(2) .010(2) -.0068(11) .0068(11)
C3 .050(2) .050(2) .046(2) .016(2) .0028(12) -.0028(12)
S2 .0376(6) .0376(6) .0362(8) .000 .000 .000
O3 .22(3) .22(3) .20(3) -.09(3) -.01(3) -.18(2)
O4 .140(11) .140(11) .035(6) .000 .000 .000
O5 .109(14) .027(5) .083(12) .000 -.033(12) .000
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
S1 .0 .5000 .0 .0246(3) Uani d S 1 . S
O1 .0775(2) .4225(2) -.0772(3) .0591(9) Uani d S 1 . O
N1 .2193(2) .2807(2) .2515(2) .0308(6) Uani d S 1 . N
C1 .1412(3) .2007(3) .1717(3) .0479(7) Uani d . 1 . C
C2 .2980(2) .2020(2) .3320(4) .0427(9) Uani d S 1 . C
C3 .1399(3) .3601(3) .3300(4) .0489(10) Uani d S 1 . C
H1 .195(3) .150(4) .118(3) .071(11) Uiso d . 1 . H
H2 .094(3) .146(3) .223(3) .070(11) Uiso d . 1 . H
H3 .090(3) .249(3) .119(3) .066(10) Uiso d . 1 . H
H4 .344(3) .255(3) .386(2) .045(8) Uiso d . 1 . H
H5 .349(3) .151(3) .281(4) .046(12) Uiso d S 1 . H
H6 .090(3) .410(3) .281(4) .052(12) Uiso d S 1 . H
H7 .190(3) .409(3) .387(3) .061(10) Uiso d . 1 . H
S2 .0 .0 .5000 .0371(4) Uani d SD 1 . S
O3 .025(4) .1009(19) .5604(17) .210(16) Uani d PD .25 . O
O4 .0 .0 .6382(11) .105(7) Uani d SPD .40 . O
O5 .0 .1370(12) .5000 .073(5) Uani d SPD .30 . O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S .1246 .1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'