#------------------------------------------------------------------------------
#$Date: 2017-10-13 02:08:28 +0200 (vie 13 de oct de 2017) $
#$Revision: 201955 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/51/2005128.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_2005128
loop_
_publ_author_name
'Wouters, J.'
'Stalke, D.'
_publ_section_title
;
 TAPSO at Low Temperature
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1684
_journal_page_last               1686
_journal_paper_doi               10.1107/S0108270196001199
_journal_volume                  52
_journal_year                    1996
_chemical_formula_sum            'C7 H17 N O7 S'
_chemical_formula_weight         259.28
_chemical_name_common            TAPSO
_chemical_name_systematic
;
 3-(N-tris(hydroxymethyl) methylamino)-2-hydroxy-propanesulfonic acid
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                95.23(9)
_cell_angle_beta                 104.88(7)
_cell_angle_gamma                92.21(6)
_cell_formula_units_Z            2
_cell_length_a                   6.689(6)
_cell_length_b                   8.790(9)
_cell_length_c                   9.447(8)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      20
_cell_volume                     533.5(9)
_computing_cell_refinement       DIF4
_computing_data_collection       'DIF4 (Stoe & Cie, 1990a)'
_computing_data_reduction        'REDU4 (Stoe & Cie, 1990b)'
_computing_molecular_graphics    'SHELXTL-Plus/PC (Sheldrick, 1992)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      153(2)
_diffrn_measurement_device       'STOE P4'
_diffrn_measurement_method       θ/2θ
_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  0.0342
_diffrn_reflns_av_sigmaI/netI    0.0256
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1789
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.24
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.326
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_density_method    none
_exptl_crystal_description       prism
_exptl_crystal_F_000             276
_exptl_crystal_size_max          .5
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .4
_refine_diff_density_max         .256
_refine_diff_density_min         -.456
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.074
_refine_ls_goodness_of_fit_obs   1.093
_refine_ls_hydrogen_treatment    'H(N) and H(O) refined freely, other riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         1391
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.446
_refine_ls_restrained_S_obs      1.093
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_obs          0.0379
_refine_ls_shift/esd_max         0.119
_refine_ls_shift/esd_mean        0.038
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0623P)²+0.4316P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1401
_refine_ls_wR_factor_obs         0.1001
_reflns_number_observed          1263
_reflns_number_total             1394
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1092.cif
_cod_data_source_block           tapso
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/[\s^2^(Fo^2^)+(0.0623P)^2^+0.4316P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0623P)^2^+0.4316P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005128
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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 0.0158(4) 0.0161(4) 0.0135(4) -0.0004(3) 0.0024(3) 0.0033(3)
O1 0.0215(11) 0.0245(12) 0.0301(12) -0.0018(9) 0.0121(10) 0.0094(9)
O2 0.0196(11) 0.0362(13) 0.0183(11) 0.0031(9) -0.0025(9) -0.0017(9)
O3 0.0282(12) 0.0152(11) 0.0270(12) 0.0027(8) 0.0111(9) 0.0045(9)
C1 0.0163(15) 0.0170(15) 0.0115(14) -0.0002(12) 0.0000(12) 0.0032(11)
C2 0.0162(15) 0.017(2) 0.016(2) -0.0007(12) 0.0026(12) 0.0017(12)
O4 0.0192(11) 0.0177(11) 0.0242(12) -0.0026(8) 0.0033(9) 0.0014(9)
C3 0.0169(15) 0.0177(15) 0.016(2) -0.0054(12) 0.0028(12) 0.0028(12)
N1 0.0185(15) 0.0126(14) 0.0113(13) 0.0003(11) 0.0018(11) 0.0025(10)
C10 0.0196(15) 0.0146(15) 0.0070(14) 0.0000(12) 0.0005(11) 0.0018(11)
C11 0.019(2) 0.0158(15) 0.0127(14) 0.0012(12) 0.0028(12) 0.0023(11)
C21 0.019(2) 0.0150(15) 0.0105(15) -0.0010(12) 0.0015(12) 0.0017(11)
C31 0.0172(15) 0.016(2) 0.0145(15) -0.0004(12) 0.0013(12) 0.0024(12)
O12 0.0230(12) 0.0131(12) 0.0215(11) 0.0022(9) 0.0001(9) 0.0034(9)
O22 0.0276(12) 0.0189(12) 0.0128(11) -0.0069(9) 0.0066(9) 0.0029(9)
O32 0.0289(12) 0.0139(11) 0.0237(12) 0.0032(9) 0.0125(10) 0.0051(9)
loop_
_atom_site_label
_atom_site_occupancy
_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_type_symbol
S1 1 .06814(10) .74988(8) .39123(7) .0153(3) Uani d . S
O1 1 .1552(3) .8261(2) .2894(2) .0241(5) Uani d . O
O2 1 .1714(3) .7968(2) .5458(2) .0263(5) Uani d . O
O3 1 .0546(3) .5826(2) .3589(2) .0226(5) Uani d . O
C1 1 -0.1915(4) .8043(3) .3601(3) .0156(6) Uani d . C
C2 1 -0.3278(4) .7309(3) .4452(3) .0167(6) Uani d . C
O4 1 -0.3483(3) .5685(2) .4197(2) .0210(5) Uani d . O
C3 1 -0.2625(4) .7832(3) .6085(3) .0172(6) Uani d . C
N1 1 -0.4175(4) .7194(3) .6806(3) .0145(6) Uani d . N
C10 1 -0.3658(4) .7426(3) .8466(3) .0143(6) Uani d . C
C11 1 -0.3088(4) .9110(3) .8964(3) .0159(6) Uani d . C
C21 1 -0.5649(4) .6884(3) .8842(3) .0153(6) Uani d . C
C31 1 -0.1837(4) .6485(3) .9127(3) .0165(6) Uani d . C
O12 1 -0.4754(3) .9932(2) .8241(2) .0201(5) Uani d . O
O22 1 -0.5323(3) .7111(2) 1.0399(2) .0197(5) Uani d . O
O32 1 -0.2291(3) .4900(2) .8673(2) .0209(5) Uani d . O
H1A 1 -0.1873(4) .9167(3) .3835(3) .019 Uiso calc R H
H1B 1 -0.2598(4) .7811(3) .2537(3) .019 Uiso calc R H
H2 1 -0.4697(4) .7671(3) .4072(3) .020 Uiso calc R H
H4 1 -0.2332(12) .5329(3) .454(3) .031 Uiso calc R H
H3A 1 -0.1239(4) .7475(3) .6529(3) .021 Uiso calc R H
H3B 1 -0.2538(4) .8964(3) .6242(3) .021 Uiso calc R H
H11A 1 -0.2851(4) .9305(3) 1.0045(3) .019 Uiso calc R H
H11B 1 -0.1804(4) .9431(3) .8705(3) .019 Uiso calc R H
H21A 1 -0.6816(4) .7474(3) .8355(3) .018 Uiso calc R H
H21B 1 -0.5995(4) .5787(3) .8489(3) .018 Uiso calc R H
H31A 1 -.0603(4) .6835(3) .8819(3) .020 Uiso calc R H
H31B 1 -0.1504(4) .6656(3) 1.0215(3) .020 Uiso calc R H
H12 1 -0.465(5) 1.083(4) .860(4) .033(10) Uiso d . H
H22 1 -0.611(5) .659(4) 1.062(4) .024(10) Uiso d . H
H32 1 -0.171(6) .466(4) .801(4) .036(11) Uiso d . H
H1N 1 -0.535(5) .762(3) .649(3) .012(7) Uiso d . H
H2N 1 -0.434(5) .627(4) .653(3) .015(8) Uiso d . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 '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'
N N .0061 .0033 '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'
S S .1246 .1234 '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
_geom_angle_publ_flag
O1 S1 O2 113.86(14) yes
O1 S1 O3 112.03(14) yes
O2 S1 O3 111.3(2) yes
O1 S1 C1 105.82(14) yes
O2 S1 C1 107.19(14) yes
O3 S1 C1 106.06(14) yes
C2 C1 S1 117.5(2) yes
O4 C2 C3 110.9(2) yes
O4 C2 C1 113.5(2) yes
C3 C2 C1 113.0(2) yes
N1 C3 C2 109.4(2) yes
C3 N1 C10 117.3(2) yes
N1 C10 C11 108.7(2) yes
N1 C10 C21 104.6(2) yes
N1 C10 C31 110.1(2) yes
C11 C10 C31 109.7(2) yes
C11 C10 C21 111.8(2) yes
C31 C10 C21 111.8(2) yes
O12 C11 C10 107.4(2) yes
O22 C21 C10 108.5(2) yes
O32 C31 C10 111.7(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
S1 O1 1.445(2) yes
S1 O2 1.459(3) yes
S1 O3 1.468(3) yes
S1 C1 1.778(3) yes
C1 C2 1.522(4) yes
C2 O4 1.422(4) yes
C2 C3 1.514(4) yes
C3 N1 1.497(4) yes
N1 C10 1.510(4) yes
C10 C11 1.515(4) yes
C10 C21 1.533(4) yes
C10 C31 1.530(4) yes
C11 O12 1.412(4) yes
C21 O22 1.424(3) yes
C31 O32 1.417(4) yes
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
_geom_torsion_publ_flag
O1 S1 C1 C2 175.6(2) yes
O2 S1 C1 C2 -62.6(2) yes
O3 S1 C1 C2 56.4(2) yes
C3 N1 C10 C11 51.8(3) yes
C3 N1 C10 C21 171.4(2) yes
C3 N1 C10 C31 -68.3(3) yes
C10 N1 C3 C2 172.6(2) yes
S1 C1 C2 C3 69.0(3) yes
S1 C1 C2 O4 -58.4(3) yes
O4 C2 C3 N1 -57.5(3) no
C1 C2 C3 N1 173.8(2) yes
N1 C10 C11 O12 55.4(3) yes
C21 C10 C11 O12 -59.5(3) no
C31 C10 C11 O12 175.8(2) no
N1 C10 C21 O22 -178.1(2) yes
C11 C10 C21 O22 -60.7(3) no
C31 C10 C21 O22 62.8(3) no
N1 C10 C31 O32 -59.6(3) yes
C11 C10 C31 O32 -179.1(2) no
C21 C10 C31 O32 56.1(3) no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 98301
