#------------------------------------------------------------------------------
#$Date: 2016-12-18 02:14:27 +0200 (Sun, 18 Dec 2016) $
#$Revision: 189184 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/05/7050593.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_7050593
loop_
_publ_author_name
'Mezei, Gellert'
'Raptis, Raphael G.'
_publ_section_title
;
 Pyrazole-4-sulfonate networks of alkali and alkaline-earth metals.
 Effect of cation size, charge, H-bonding and aromatic interactions on
 the three-dimensional supramolecular architecture
;
_journal_issue                   9
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1399
_journal_paper_doi               10.1039/b303096b
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C6 H10 Ba N4 O8 S2'
_chemical_formula_weight         467.64
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.702(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.3856(14)
_cell_length_b                   4.9098(6)
_cell_length_c                   24.348(3)
_cell_measurement_temperature    300(2)
_cell_volume                     1361.0(3)
_computing_cell_refinement       'BRUKER SMART-NT V5.0'
_computing_data_collection       'BRUKER SMART-NT V5.0'
_computing_data_reduction        'BRUKER SAINT-NT V5/6.0'
_computing_molecular_graphics    'BRUKER SHELXTL-NT V5.1'
_computing_publication_material  'BRUKER SHELXTL-NT V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_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  0.0273
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5491
_diffrn_reflns_theta_full        23.27
_diffrn_reflns_theta_max         23.27
_diffrn_reflns_theta_min         1.67
_exptl_absorpt_coefficient_mu    3.270
_exptl_absorpt_correction_T_max  0.2834
_exptl_absorpt_correction_T_min  0.2030
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       0.0097(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.262
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     193
_refine_ls_number_reflns         1966
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.262
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0217
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0434P)²+0.8279P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0762
_reflns_number_gt                1779
_reflns_number_total             1966
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303096b.txt
_cod_data_source_block           Ba(4-SO3-pzH)2(H2O).H2O
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7050593
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Ba1 Ba -0.09784(2) -0.00316(4) 0.583315(9) 0.02068(17) Uani 1 1 d . . . 0
S1 S 0.15277(8) 0.4218(2) 0.53527(4) 0.0190(3) Uani 1 1 d . . . 0
S2 S 0.22628(9) 0.0633(2) 0.81777(4) 0.0211(3) Uani 1 1 d . . . 0
O1 O 0.1211(2) 0.1342(6) 0.53127(11) 0.0275(7) Uani 1 1 d . . . 0
O2 O 0.0747(3) 0.5635(6) 0.57265(13) 0.0303(7) Uani 1 1 d . . . 0
O3 O 0.1605(3) 0.5469(6) 0.48143(13) 0.0295(8) Uani 1 1 d . . . 0
O4 O 0.1359(3) -0.0355(6) 0.85458(13) 0.0317(8) Uani 1 1 d . . . 0
O5 O 0.3370(3) -0.0739(7) 0.82581(14) 0.0376(8) Uani 1 1 d . . . 0
O6 O 0.2324(3) 0.3582(6) 0.82034(12) 0.0336(7) Uani 1 1 d . . . 0
O7 O -0.3408(4) 0.0022(7) 0.56843(19) 0.0574(13) Uani 1 1 d . . . 2
O8 O 0.4784(5) 0.0043(7) 0.2771(2) 0.0716(16) Uani 1 1 d D . . 0
N1 N 0.4714(4) 0.6223(13) 0.5819(2) 0.0683(15) Uani 1 1 d . . . 0
N2 N 0.4446(4) 0.4295(10) 0.61860(19) 0.0472(11) Uani 1 1 d . . . 0
H2 H 0.4911 0.3805 0.6449 0.057 Uiso 1 1 calc R . . 0
N3 N 0.0767(4) -0.0023(6) 0.67162(16) 0.0289(10) Uani 1 1 d . . . 0
N4 N 0.1532(3) -0.2120(7) 0.67248(14) 0.0354(9) Uani 1 1 d . . . 0
H4A H 0.1606 -0.3253 0.6458 0.042 Uiso 1 1 calc R . . 0
C1 C 0.3391(4) 0.3219(10) 0.61028(19) 0.0371(11) Uani 1 1 d . . . 0
H1 H 0.3034 0.1884 0.6314 0.044 Uiso 1 1 calc R . . 0
C2 C 0.2926(4) 0.4464(9) 0.56418(18) 0.0259(10) Uani 1 1 d . . . 0
C3 C 0.3783(4) 0.6356(13) 0.5487(2) 0.0589(17) Uani 1 1 d . . . 0
H3 H 0.3709 0.7545 0.5191 0.071 Uiso 1 1 calc R . . 0
H8A H 0.4827 0.1505 0.2615 0.07(2) Uiso 1 1 d RD . . 0
H8B H 0.4234 0.0228 0.2979 0.08(3) Uiso 1 1 d RD . . 0
C4 C 0.2160(4) -0.2256(9) 0.71895(17) 0.0316(11) Uani 1 1 d . . . 0
H4 H 0.2733 -0.3540 0.7278 0.038 Uiso 1 1 calc R . . 0
C5 C 0.1800(4) -0.0146(7) 0.75086(18) 0.0206(10) Uani 1 1 d . . . 0
C6 C 0.0937(4) 0.1192(9) 0.71940(16) 0.0256(9) Uani 1 1 d . . . 0
H6 H 0.0536 0.2739 0.7307 0.031 Uiso 1 1 calc R . . 0
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O7 Ba1 O4 84.38(11) . 2_556 ?
O7 Ba1 O3 71.13(10) . 3_566 ?
O4 Ba1 O3 67.02(9) 2_556 3_566 ?
O7 Ba1 O1 78.23(11) . 3_556 ?
O4 Ba1 O1 134.32(9) 2_556 3_556 ?
O3 Ba1 O1 67.42(9) 3_566 3_556 ?
O7 Ba1 O1 143.25(11) . . ?
O4 Ba1 O1 100.73(9) 2_556 . ?
O3 Ba1 O1 77.49(9) 3_566 . ?
O1 Ba1 O1 72.32(8) 3_556 . ?
O7 Ba1 O6 64.76(11) . 2_546 ?
O4 Ba1 O6 70.56(9) 2_556 2_546 ?
O3 Ba1 O6 120.36(9) 3_566 2_546 ?
O1 Ba1 O6 133.63(8) 3_556 2_546 ?
O1 Ba1 O6 151.28(8) . 2_546 ?
O7 Ba1 O2 131.75(10) . 1_545 ?
O4 Ba1 O2 139.52(9) 2_556 1_545 ?
O3 Ba1 O2 134.10(9) 3_566 1_545 ?
O1 Ba1 O2 78.69(8) 3_556 1_545 ?
O1 Ba1 O2 62.90(9) . 1_545 ?
O6 Ba1 O2 105.35(9) 2_546 1_545 ?
O7 Ba1 N3 139.85(12) . . ?
O4 Ba1 N3 72.98(10) 2_556 . ?
O3 Ba1 N3 125.20(9) 3_566 . ?
O1 Ba1 N3 140.53(10) 3_556 . ?
O1 Ba1 N3 74.84(10) . . ?
O6 Ba1 N3 76.44(10) 2_546 . ?
O2 Ba1 N3 67.11(9) 1_545 . ?
O7 Ba1 O4 85.75(10) . 2_546 ?
O4 Ba1 O4 114.38(11) 2_556 2_546 ?
O3 Ba1 O4 156.73(10) 3_566 2_546 ?
O1 Ba1 O4 106.10(8) 3_556 2_546 ?
O1 Ba1 O4 123.05(8) . 2_546 ?
O6 Ba1 O4 47.04(8) 2_546 2_546 ?
O2 Ba1 O4 61.20(9) 1_545 2_546 ?
N3 Ba1 O4 74.64(9) . 2_546 ?
O7 Ba1 O3 74.15(10) . 3_556 ?
O4 Ba1 O3 157.88(10) 2_556 3_556 ?
O3 Ba1 O3 109.63(10) 3_566 3_556 ?
O1 Ba1 O3 46.55(8) 3_556 3_556 ?
O1 Ba1 O3 99.68(8) . 3_556 ?
O6 Ba1 O3 94.96(8) 2_546 3_556 ?
O2 Ba1 O3 59.27(8) 1_545 3_556 ?
N3 Ba1 O3 120.99(8) . 3_556 ?
O4 Ba1 O3 59.60(8) 2_546 3_556 ?
O7 Ba1 S2 71.14(8) . 2_546 ?
O4 Ba1 S2 93.32(7) 2_556 2_546 ?
O3 Ba1 S2 138.77(7) 3_566 2_546 ?
O1 Ba1 S2 119.45(6) 3_556 2_546 ?
O1 Ba1 S2 143.47(6) . 2_546 ?
O6 Ba1 S2 23.39(6) 2_546 2_546 ?
O2 Ba1 S2 84.62(7) 1_545 2_546 ?
N3 Ba1 S2 77.44(8) . 2_546 ?
O4 Ba1 S2 24.06(6) 2_546 2_546 ?
O3 Ba1 S2 74.96(6) 3_556 2_546 ?
O7 Ba1 S1 74.81(9) . 3_556 ?
O4 Ba1 S1 151.76(7) 2_556 3_556 ?
O3 Ba1 S1 87.99(7) 3_566 3_556 ?
O1 Ba1 S1 22.80(6) 3_556 3_556 ?
O1 Ba1 S1 85.63(6) . 3_556 ?
O6 Ba1 S1 115.30(6) 2_546 3_556 ?
O2 Ba1 S1 67.73(6) 1_545 3_556 ?
N3 Ba1 S1 134.84(7) . 3_556 ?
O4 Ba1 S1 83.33(6) 2_546 3_556 ?
O3 Ba1 S1 23.75(6) 3_556 3_556 ?
S2 Ba1 S1 97.66(3) 2_546 3_556 ?
O3 S1 O2 113.98(19) . . ?
O3 S1 O1 111.50(18) . . ?
O2 S1 O1 110.58(19) . . ?
O3 S1 C2 105.8(2) . . ?
O2 S1 C2 106.1(2) . . ?
O1 S1 C2 108.56(19) . . ?
O3 S1 Ba1 61.83(13) . 3_556 ?
O2 S1 Ba1 132.36(13) . 3_556 ?
O1 S1 Ba1 49.67(11) . 3_556 ?
C2 S1 Ba1 121.00(15) . 3_556 ?
O5 S2 O6 114.8(2) . . ?
O5 S2 O4 112.6(2) . . ?
O6 S2 O4 109.87(18) . . ?
O5 S2 C5 106.1(2) . . ?
O6 S2 C5 105.82(17) . . ?
O4 S2 C5 107.1(2) . . ?
O5 S2 Ba1 123.80(14) . 2_556 ?
O6 S2 Ba1 52.50(12) . 2_556 ?
O4 S2 Ba1 58.74(12) . 2_556 ?
C5 S2 Ba1 130.00(14) . 2_556 ?
S1 O1 Ba1 107.53(14) . 3_556 ?
S1 O1 Ba1 114.20(15) . . ?
Ba1 O1 Ba1 107.68(8) 3_556 . ?
S1 O2 Ba1 145.35(19) . 1_565 ?
S1 O3 Ba1 145.26(19) . 3_566 ?
S1 O3 Ba1 94.42(14) . 3_556 ?
Ba1 O3 Ba1 109.63(10) 3_566 3_556 ?
S2 O4 Ba1 136.42(18) . 2_546 ?
S2 O4 Ba1 97.20(13) . 2_556 ?
Ba1 O4 Ba1 114.38(11) 2_546 2_556 ?
S2 O6 Ba1 104.11(15) . 2_556 ?
C3 N1 N2 104.8(4) . . ?
C1 N2 N1 113.2(4) . . ?
C6 N3 N4 104.1(4) . . ?
C6 N3 Ba1 138.0(3) . . ?
N4 N3 Ba1 116.4(2) . . ?
C4 N4 N3 113.0(3) . . ?
N2 C1 C2 106.6(4) . . ?
C1 C2 C3 104.5(4) . . ?
C1 C2 S1 129.8(4) . . ?
C3 C2 S1 125.1(4) . . ?
N1 C3 C2 110.9(5) . . ?
N4 C4 C5 106.5(4) . . ?
C4 C5 C6 105.0(4) . . ?
C4 C5 S2 127.5(3) . . ?
C6 C5 S2 127.4(3) . . ?
N3 C6 C5 111.3(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O7 2.785(4) . ?
Ba1 O4 2.786(3) 2_556 ?
Ba1 O3 2.826(3) 3_566 ?
Ba1 O1 2.872(3) 3_556 ?
Ba1 O1 2.890(3) . ?
Ba1 O6 2.899(3) 2_546 ?
Ba1 O2 2.910(3) 1_545 ?
Ba1 N3 2.910(4) . ?
Ba1 O4 3.053(3) 2_546 ?
Ba1 O3 3.177(3) 3_556 ?
Ba1 S2 3.5434(11) 2_546 ?
Ba1 S1 3.5930(11) 3_556 ?
S1 O3 1.451(3) . ?
S1 O2 1.457(3) . ?
S1 O1 1.460(3) . ?
S1 C2 1.737(4) . ?
S1 Ba1 3.5930(10) 3_556 ?
S2 O5 1.441(3) . ?
S2 O6 1.451(3) . ?
S2 O4 1.456(3) . ?
S2 C5 1.748(4) . ?
S2 Ba1 3.5434(11) 2_556 ?
O1 Ba1 2.872(3) 3_556 ?
O2 Ba1 2.910(3) 1_565 ?
O3 Ba1 2.826(3) 3_566 ?
O3 Ba1 3.177(3) 3_556 ?
O4 Ba1 2.786(3) 2_546 ?
O4 Ba1 3.053(3) 2_556 ?
O6 Ba1 2.899(3) 2_556 ?
N1 C3 1.327(7) . ?
N1 N2 1.339(7) . ?
N2 C1 1.326(6) . ?
N3 C6 1.320(6) . ?
N3 N4 1.348(5) . ?
N4 C4 1.333(5) . ?
C1 C2 1.378(6) . ?
C2 C3 1.402(7) . ?
C4 C5 1.361(6) . ?
C5 C6 1.402(6) . ?
