#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/34/2003458.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_2003458
loop_
_publ_author_name
'Kariuki, B. M.'
'Jones, W.'
_publ_section_title
;
 Three Polymorphs of Potassium 4-Sulfonatobenzoic Acid
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              867
_journal_page_last               871
_journal_paper_doi               10.1107/S0108270194012485
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C7 H5 K O5 S'
_chemical_formula_weight         240.27
_chemical_name_systematic
;
 Potassium 4-sulfonatobenzoic 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                103.832(10)
_cell_angle_beta                 99.202(10)
_cell_angle_gamma                100.707(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3113(10)
_cell_length_b                   7.5404(10)
_cell_length_c                   9.8868(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      13
_cell_measurement_theta_min      9
_cell_volume                     438.50(11)
_computing_cell_refinement       'Enraf Nonius CAD-4 software'
_computing_data_collection       'Enraf Nonius CAD-4 software'
_computing_molecular_graphics    'DTMM (Crabbe & Appleyard, 1991)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Enraf Nonius CAD-4 diffractometer'
_diffrn_measurement_method       2θ/ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0500
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2691
_diffrn_reflns_theta_max         29.96
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 100
_diffrn_standards_interval_time  180
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.834
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       'Transparent prisms'
_exptl_crystal_F_000             244
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.466
_refine_diff_density_min         -0.397
_refine_ls_extinction_coef       0.002(3)
_refine_ls_extinction_method     'SHELXL93 (Sheldrick, 1994)'
_refine_ls_goodness_of_fit_all   1.070
_refine_ls_goodness_of_fit_obs   1.165
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2554
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_restrained_S_obs      1.165
_refine_ls_R_factor_all          0.0438
_refine_ls_R_factor_obs          0.0299
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/[σ²(Fo²)+(0.0470P)²+0.0657P]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0849
_refine_ls_wR_factor_obs         0.0821
_reflns_number_observed          2040
_reflns_number_total             2554
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            hu1119.cif
_cod_data_source_block           ksbaht
_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_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^)+(0.0470P)^2^+0.0657P]' 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^)+(0.0470P)^2^+0.0657P]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        438.49(10)
_cod_database_code               2003458
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
K1 1 -0.20683(6) 0.74425(5) 0.45351(4) 0.03168(11) Uani d . K
S1 1 0.35166(6) 0.80987(5) 0.64833(4) 0.02373(11) Uani d . S
O1 1 0.5857(2) 0.8786(2) 0.66607(14) 0.0437(3) Uani d . O
O2 1 0.2203(2) 0.9371(2) 0.61401(14) 0.0402(3) Uani d . O
O3 1 0.2704(3) 0.6236(2) 0.54658(13) 0.0459(4) Uani d . O
O4 1 0.3346(2) 0.6411(2) 1.28506(13) 0.0357(3) Uani d . O
O5 1 0.0068(2) 0.7113(2) 1.24144(14) 0.0454(3) Uani d . O
C1 1 0.3047(2) 0.7808(2) 0.81470(15) 0.0231(3) Uani d . C
C2 1 0.1094(3) 0.8050(3) 0.8550(2) 0.0360(4) Uani d . C
H2 1 0.0030(3) 0.8390(3) 0.7962(2) 0.059(7) Uiso calc R H
C3 1 0.0747(3) 0.7776(3) 0.9843(2) 0.0365(4) Uani d . C
H3 1 -0.0564(3) 0.7929(3) 1.0120(2) 0.059(7) Uiso calc R H
C4 1 0.2330(3) 0.7278(2) 1.0729(2) 0.0253(3) Uani d . C
H4 1 0.2987(40) 0.6325(33) 1.3640(26) 0.051(7) Uiso d . H
C5 1 0.4299(3) 0.7093(3) 1.0337(2) 0.0325(4) Uani d . C
H5 1 0.5387(3) 0.6802(3) 1.0942(2) 0.068(8) Uiso calc R H
C6 1 0.4650(3) 0.7344(3) 0.9033(2) 0.0325(4) Uani d . C
H6 1 0.5964(3) 0.7199(3) 0.8758(2) 0.044(6) Uiso calc R H
C7 1 0.1793(3) 0.6953(2) 1.2078(2) 0.0289(3) Uani d . C
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.001
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.000
O O 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0106 0.006
S S 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1246 0.123
K K 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.2009 0.249
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
O2 K1 O5 2_576 1_554 78.86(5) ?
O2 K1 O3 2_576 2_566 164.51(5) ?
O5 K1 O3 1_554 2_566 95.54(5) ?
O2 K1 O1 2_576 1_455 85.37(4) ?
O5 K1 O1 1_554 1_455 163.97(5) ?
O3 K1 O1 2_566 1_455 100.46(5) ?
O2 K1 O2 2_576 . 85.00(4) ?
O5 K1 O2 1_554 . 81.63(4) ?
O3 K1 O2 2_566 . 108.65(4) ?
O1 K1 O2 1_455 . 94.19(4) ?
O2 K1 O4 2_576 1_454 80.71(4) ?
O5 K1 O4 1_554 1_454 99.19(4) ?
O3 K1 O4 2_566 1_454 86.03(5) ?
O1 K1 O4 1_455 1_454 80.95(4) ?
O2 K1 O4 . 1_454 165.21(4) ?
O2 K1 O3 2_576 . 122.22(4) ?
O5 K1 O3 1_554 . 69.43(4) ?
O3 K1 O3 2_566 . 67.75(5) ?
O1 K1 O3 1_455 . 117.89(4) ?
O2 K1 O3 . . 44.49(4) ?
O4 K1 O3 1_454 . 149.45(4) ?
O2 K1 S1 2_576 . 105.62(4) ?
O5 K1 S1 1_554 . 79.46(3) ?
O3 K1 S1 2_566 . 87.29(4) ?
O1 K1 S1 1_455 . 102.25(3) ?
O2 K1 S1 . . 21.70(3) ?
O4 K1 S1 1_454 . 173.02(3) ?
O3 K1 S1 . . 23.82(2) ?
O2 K1 S1 2_576 1_455 89.45(3) ?
O5 K1 S1 1_554 1_455 159.83(3) ?
O3 K1 S1 2_566 1_455 91.46(4) ?
O1 K1 S1 1_455 1_455 19.89(3) ?
O2 K1 S1 . 1_455 113.96(3) ?
O4 K1 S1 1_454 1_455 62.38(3) ?
O3 K1 S1 . 1_455 130.59(2) ?
S1 K1 S1 . 1_455 119.85(2) ?
O2 K1 K1 2_576 2_576 44.11(3) ?
O5 K1 K1 1_554 2_576 76.78(4) ?
O3 K1 K1 2_566 2_576 148.95(4) ?
O1 K1 K1 1_455 2_576 89.88(3) ?
O2 K1 K1 . 2_576 40.89(3) ?
O4 K1 K1 1_454 2_576 124.71(3) ?
O3 K1 K1 . 2_576 81.49(3) ?
S1 K1 K1 . 2_576 61.82(2) ?
S1 K1 K1 1_455 2_576 106.11(2) ?
O1 S1 O2 . . 114.61(9) ?
O1 S1 O3 . . 112.10(9) ?
O2 S1 O3 . . 110.81(9) ?
O S1 O(mean) . . 112.51(9) y
O1 S1 C1 . . 107.07(7) ?
O2 S1 C1 . . 105.78(7) ?
O3 S1 C1 . . 105.81(7) ?
O S1 C(mean) . . 106.22(7) y
O1 S1 K1 . . 150.03(6) ?
O2 S1 K1 . . 46.33(6) ?
O3 S1 K1 . . 68.01(7) ?
C1 S1 K1 . . 101.28(5) ?
O1 S1 K1 . 1_655 40.40(6) ?
O2 S1 K1 . 1_655 116.99(5) ?
O3 S1 K1 . 1_655 74.81(7) ?
C1 S1 K1 . 1_655 134.06(5) ?
K1 S1 K1 . 1_655 119.85(2) ?
S1 O1 K1 . 1_655 119.71(8) ?
S1 O2 K1 . 2_576 147.76(9) ?
S1 O2 K1 . . 111.96(8) ?
K1 O2 K1 2_576 . 95.01(4) ?
S1 O3 K1 . 2_566 138.79(7) ?
S1 O3 K1 . . 88.17(7) ?
K1 O3 K1 2_566 . 112.25(5) ?
C7 O4 K1 . 1_656 146.28(11) ?
C7 O4 H4 . . 109.8(17) ?
K1 O4 H4 1_656 . 84.6(17) ?
C7 O5 K1 . 1_556 145.21(12) ?
C6 C1 C2 . . 120.59(14) ?
C6 C1 S1 . . 119.27(11) y
C2 C1 S1 . . 120.14(12) y
C1 C2 C3 . . 119.03(15) ?
C1 C2 H2 . . 120.48(9) ?
C3 C2 H2 . . 120.48(10) ?
C4 C3 C2 . . 120.80(15) ?
C4 C3 H3 . . 119.60(9) ?
C2 C3 H3 . . 119.60(10) ?
C5 C4 C3 . . 119.76(14) ?
C5 C4 C7 . . 122.97(14) y
C3 C4 C7 . . 117.27(14) y
C4 C5 C6 . . 119.77(15) ?
C4 C5 H5 . . 120.11(9) ?
C6 C5 H5 . . 120.11(10) ?
C1 C6 C5 . . 120.01(15) ?
C1 C6 H6 . . 119.99(9) ?
C5 C6 H6 . . 119.99(10) ?
C C C(ring-mean) . . 119.99(18) y
O5 C7 O4 . . 123.08(15) y
O5 C7 C4 . . 122.7(2) y
O4 C7 C4 . . 114.17(14) y
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
K1 O2 2_576 2.6555(13) y
K1 O5 1_554 2.6562(13) y
K1 O3 2_566 2.7277(13) y
K1 O1 1_455 2.7410(14) y
K1 O2 . 2.824(2) y
K1 O4 1_454 2.9591(15) y
K1 O3 . 3.358(2) y
K1 S1 . 3.6199(8) ?
K1 S1 1_455 3.6732(7) ?
K1 K1 2_576 4.0414(10) ?
S1 O1 . 1.4388(14) ?
S1 O2 . 1.4433(12) ?
S1 O3 . 1.4626(13) ?
S1 O(mean) . 1.4482(13) y
S1 C1 . 1.7735(14) y
S1 K1 1_655 3.6732(7) ?
O1 K1 1_655 2.7410(14) ?
O2 K1 2_576 2.6556(13) ?
O3 K1 2_566 2.7277(13) ?
O4 C7 . 1.331(2) y
O4 K1 1_656 2.9591(15) ?
O4 H4 . 0.86(2) ?
O5 C7 . 1.206(2) ?
O5 K1 1_556 2.6562(13) ?
C1 C6 . 1.381(2) ?
C1 C2 . 1.384(2) ?
C2 C3 . 1.387(2) ?
C2 H2 . 0.93 ?
C3 C4 . 1.387(2) ?
C3 H3 . 0.93 ?
C4 C5 . 1.381(2) ?
C4 C7 . 1.492(2) y
C5 C6 . 1.393(2) ?
C C(ring-mean) . 1.386(2) y
O3 O4 1_554 2.710(2) y
C5 H5 . 0.93 ?
C6 H6 . 0.93 ?
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_4
_geom_torsion
O2 K1 S1 O1 2_576 . -41.12(13)
O5 K1 S1 O1 1_554 . 34.04(14)
O3 K1 S1 O1 2_566 . 130.19(13)
O1 K1 S1 O1 1_455 . -129.7(2)
O2 K1 S1 O1 . . -59.80(15)
O4 K1 S1 O1 1_454 . 113.5(2)
O3 K1 S1 O1 . . 96.42(14)
S1 K1 S1 O1 1_455 . -139.69(13)
K1 K1 S1 O1 2_576 . -46.51(13)
O2 K1 S1 O2 2_576 . 18.68(10)
O5 K1 S1 O2 1_554 . 93.84(8)
O3 K1 S1 O2 2_566 . -170.01(8)
O1 K1 S1 O2 1_455 . -69.89(8)
O2 K1 S1 O2 . . 0.0
O4 K1 S1 O2 1_454 . 173.3(2)
O3 K1 S1 O2 . . 156.22(9)
S1 K1 S1 O2 1_455 . -79.89(7)
K1 K1 S1 O2 2_576 . 13.29(7)
O2 K1 S1 O3 2_576 . -137.55(6)
O5 K1 S1 O3 1_554 . -62.38(6)
O3 K1 S1 O3 2_566 . 33.76(8)
O1 K1 S1 O3 1_455 . 133.88(6)
O2 K1 S1 O3 . . -156.22(9)
O4 K1 S1 O3 1_454 . 17.1(2)
O3 K1 S1 O3 . . 0.0
S1 K1 S1 O3 1_455 . 123.89(5)
K1 K1 S1 O3 2_576 . -142.93(6)
O2 K1 S1 C1 2_576 . 119.81(6)
O5 K1 S1 C1 1_554 . -165.03(6)
O3 K1 S1 C1 2_566 . -68.88(6)
O1 K1 S1 C1 1_455 . 31.24(6)
O2 K1 S1 C1 . . 101.13(9)
O4 K1 S1 C1 1_454 . -85.5(2)
O3 K1 S1 C1 . . -102.65(8)
S1 K1 S1 C1 1_455 . 21.24(5)
K1 K1 S1 C1 2_576 . 114.42(5)
O2 K1 S1 K1 2_576 1_655 -81.43(4)
O5 K1 S1 K1 1_554 1_655 -6.27(4)
O3 K1 S1 K1 2_566 1_655 89.88(3)
O1 K1 S1 K1 1_455 1_655 -170.00(3)
O2 K1 S1 K1 . 1_655 -100.11(7)
O4 K1 S1 K1 1_454 1_655 73.2(2)
O3 K1 S1 K1 . 1_655 56.11(5)
S1 K1 S1 K1 1_455 1_655 180.0
K1 K1 S1 K1 2_576 1_655 -86.82(2)
O2 S1 O1 K1 . 1_655 -103.42(10)
O3 S1 O1 K1 . 1_655 24.00(11)
C1 S1 O1 K1 . 1_655 139.61(7)
K1 S1 O1 K1 . 1_655 -60.0(2)
K1 S1 O1 K1 1_655 1_655 0.0
O1 S1 O2 K1 . 2_576 7.0(2)
O3 S1 O2 K1 . 2_576 -121.1(2)
C1 S1 O2 K1 . 2_576 124.68(14)
K1 S1 O2 K1 . 2_576 -144.7(2)
K1 S1 O2 K1 1_655 2_576 -38.1(2)
O1 S1 O2 K1 . . 151.65(7)
O3 S1 O2 K1 . . 23.57(9)
C1 S1 O2 K1 . . -90.65(8)
K1 S1 O2 K1 . . 0.0
K1 S1 O2 K1 1_655 . 106.62(5)
O2 K1 O2 S1 2_576 . -161.96(10)
O5 K1 O2 S1 1_554 . -82.51(7)
O3 K1 O2 S1 2_566 . 10.54(8)
O1 K1 O2 S1 1_455 . 113.06(7)
O4 K1 O2 S1 1_454 . -176.83(10)
O3 K1 O2 S1 . . -13.43(5)
S1 K1 O2 S1 . . 0.0
S1 K1 O2 S1 1_455 . 110.87(7)
K1 K1 O2 S1 2_576 . -161.97(9)
O2 K1 O2 K1 2_576 2_576 0.0
O5 K1 O2 K1 1_554 2_576 79.45(5)
O3 K1 O2 K1 2_566 2_576 172.50(4)
O1 K1 O2 K1 1_455 2_576 -84.97(5)
O4 K1 O2 K1 1_454 2_576 -14.9(2)
O3 K1 O2 K1 . 2_576 148.53(6)
S1 K1 O2 K1 . 2_576 161.97(9)
S1 K1 O2 K1 1_455 2_576 -87.17(4)
K1 K1 O2 K1 2_576 2_576 0.0
O1 S1 O3 K1 . 2_566 89.81(14)
O2 S1 O3 K1 . 2_566 -140.76(13)
C1 S1 O3 K1 . 2_566 -26.6(2)
K1 S1 O3 K1 . 2_566 -122.58(14)
K1 S1 O3 K1 1_655 2_566 105.67(14)
O1 S1 O3 K1 . . -147.60(6)
O2 S1 O3 K1 . . -18.18(7)
C1 S1 O3 K1 . . 96.03(6)
K1 S1 O3 K1 . . 0.0
K1 S1 O3 K1 1_655 . -131.75(3)
O2 K1 O3 S1 2_576 . 50.21(7)
O5 K1 O3 S1 1_554 . 111.50(7)
O3 K1 O3 S1 2_566 . -143.14(8)
O1 K1 O3 S1 1_455 . -52.83(7)
O2 K1 O3 S1 . . 12.28(5)
O4 K1 O3 S1 1_454 . -175.97(5)
S1 K1 O3 S1 . . 0.0
S1 K1 O3 S1 1_455 . -71.46(6)
K1 K1 O3 S1 2_576 . 32.49(5)
O2 K1 O3 K1 2_576 2_566 -166.64(5)
O5 K1 O3 K1 1_554 2_566 -105.36(5)
O3 K1 O3 K1 2_566 2_566 0.0
O1 K1 O3 K1 1_455 2_566 90.31(5)
O2 K1 O3 K1 . 2_566 155.43(7)
O4 K1 O3 K1 1_454 2_566 -32.83(8)
S1 K1 O3 K1 . 2_566 143.14(8)
S1 K1 O3 K1 1_455 2_566 71.68(5)
K1 K1 O3 K1 2_576 2_566 175.64(4)
O1 S1 C1 C6 . . -31.0(2)
O2 S1 C1 C6 . . -153.59(14)
O3 S1 C1 C6 . . 88.8(2)
K1 S1 C1 C6 . . 158.88(13)
K1 S1 C1 C6 1_655 . 4.8(2)
O1 S1 C1 C2 . . 148.92(15)
O2 S1 C1 C2 . . 26.3(2)
O3 S1 C1 C2 . . -91.3(2)
K1 S1 C1 C2 . . -21.2(2)
K1 S1 C1 C2 1_655 . -175.32(12)
C6 C1 C2 C3 . . -1.5(3)
S1 C1 C2 C3 . . 178.66(15)
C1 C2 C3 C4 . . 0.3(3)
C2 C3 C4 C5 . . 1.5(3)
C2 C3 C4 C7 . . -178.1(2)
C3 C4 C5 C6 . . -2.2(3)
C7 C4 C5 C6 . . 177.4(2)
C2 C1 C6 C5 . . 0.7(3)
S1 C1 C6 C5 . . -179.38(14)
C4 C5 C6 C1 . . 1.1(3)
K1 O5 C7 O4 1_556 . 17.7(4)
K1 O5 C7 C4 1_556 . -164.68(15)
K1 O4 C7 O5 1_656 . -117.4(2)
K1 O4 C7 C4 1_656 . 64.8(2)
C5 C4 C7 O5 . . -179.8(2)
C3 C4 C7 O5 . . -0.2(3)
C5 C4 C7 O4 . . -2.1(2)
C3 C4 C7 O4 . . 177.6(2)
