#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/07/4320754.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_4320754
loop_
_publ_author_name
'Ramaswamy Murugavel'
'Kanhayalal Baheti'
'Ganapathi Anantharaman'
_publ_section_title
;
 Reactions of 2-Mercaptobenzoic Acid with Divalent Alkaline Earth Metal
 Ions: Synthesis, Spectral Studies, and Single-Crystal X-ray Structures of
 Calcium, Strontium, and Barium Complexes of 2,2'-Dithiobis(benzoic acid),
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6870
_journal_page_last               6878
_journal_paper_doi               10.1021/ic010519b
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C15.5 H12 N0 O6 S2 Sr'
_chemical_formula_weight         445.99
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 114.25
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.396
_cell_length_b                   7.765
_cell_length_c                   21.767
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.08
_cell_measurement_theta_min      9.55
_cell_volume                     3451.374
_computing_cell_refinement       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_collection       'CAD4 Express (Enraf Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'CIFTAB (sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0097
_diffrn_reflns_av_sigmaI/netI    0.0335
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            3206
_diffrn_reflns_theta_full        24.96
_diffrn_reflns_theta_max         24.96
_diffrn_reflns_theta_min         1.99
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.395
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1784
_exptl_crystal_size_max          0.9
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.3
_refine_diff_density_max         0.477
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         3021
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0342
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0557P)²+1.6010P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0859
_refine_ls_wR_factor_ref         0.0899
_reflns_number_gt                2203
_reflns_number_total             3021
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic010519b_2.cif
_cod_data_source_block           Complex2(Sr_compound)
_cod_original_cell_volume        3451.3
_cod_original_formula_sum        'C15.50 H12 N0 O6 S2 Sr'
_cod_database_code               4320754
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Sr1 Sr -0.014382(14) 0.25265(4) 0.512212(13) 0.02582(12) Uani 1 1 d . . .
S1 S 0.08793(4) 0.25441(12) 0.33148(4) 0.0387(2) Uani 1 1 d . . .
S2 S 0.10634(5) 0.26702(12) 0.24686(4) 0.0405(2) Uani 1 1 d . . .
O1 O 0.03423(15) 0.4233(3) 0.62784(13) 0.0619(8) Uani 1 1 d . . .
H1B H 0.0353 0.3793 0.6670 0.080 Uiso 1 1 d R . .
H1A H 0.0497 0.5231 0.6235 0.080 Uiso 1 1 d R . .
O2 O -0.07255(14) 0.1137(3) 0.57757(15) 0.0588(8) Uani 1 1 d . . .
H2B H -0.0972 0.1762 0.5937 0.080 Uiso 1 1 d R . .
H2A H -0.0694 0.0013 0.5782 0.080 Uiso 1 1 d R . .
O3 O 0.07548(11) 0.4650(3) 0.50624(12) 0.0346(6) Uani 1 1 d . . .
O4 O 0.05918(13) 0.2340(3) 0.44293(14) 0.0406(6) Uani 1 1 d . . .
O5 O 0.06652(11) -0.0154(3) 0.06709(11) 0.0340(5) Uani 1 1 d . . .
O6 O 0.09747(13) 0.2384(3) 0.11566(11) 0.0403(6) Uani 1 1 d . . .
C1 C 0.09057(16) 0.3663(4) 0.46828(16) 0.0288(7) Uani 1 1 d . . .
C2 C 0.14994(15) 0.4090(4) 0.45551(16) 0.0273(7) Uani 1 1 d . . .
C3 C 0.15640(15) 0.3586(4) 0.39653(15) 0.0286(7) Uani 1 1 d . . .
C4 C 0.21475(17) 0.3929(5) 0.39004(18) 0.0397(9) Uani 1 1 d . . .
H4A H 0.2189 0.3621 0.3489 0.080 Uiso 1 1 d R . .
C5 C 0.26549(18) 0.4766(5) 0.4409(2) 0.0429(9) Uani 1 1 d . . .
H5A H 0.3059 0.4959 0.4370 0.080 Uiso 1 1 d R . .
C6 C 0.25942(17) 0.5298(6) 0.49870(19) 0.0442(10) Uani 1 1 d . . .
H6A H 0.2945 0.5887 0.5348 0.080 Uiso 1 1 d R . .
C7 C 0.20104(18) 0.4981(4) 0.50475(18) 0.0376(8) Uani 1 1 d . . .
H7A H 0.1958 0.5383 0.5444 0.080 Uiso 1 1 d R . .
C11 C 0.09701(16) 0.0779(4) 0.11844(16) 0.0270(7) Uani 1 1 d . . .
C12 C 0.13545(15) -0.0098(4) 0.18449(15) 0.0274(7) Uani 1 1 d . . .
C13 C 0.14455(16) 0.0654(4) 0.24623(16) 0.0311(8) Uani 1 1 d . . .
C14 C 0.1826(2) -0.0196(5) 0.30574(17) 0.0443(10) Uani 1 1 d . . .
H14A H 0.1886 0.0303 0.3488 0.080 Uiso 1 1 d R . .
C15 C 0.2112(2) -0.1750(6) 0.3044(2) 0.0535(11) Uani 1 1 d . . .
H15A H 0.2391 -0.2320 0.3460 0.080 Uiso 1 1 d R . .
C16 C 0.2016(2) -0.2534(5) 0.2442(2) 0.0496(10) Uani 1 1 d . . .
H16A H 0.2222 -0.3640 0.2431 0.080 Uiso 1 1 d R . .
C17 C 0.16352(17) -0.1701(5) 0.18438(18) 0.0370(8) Uani 1 1 d . . .
H17A H 0.1571 -0.2222 0.1415 0.080 Uiso 1 1 d R . .
C98 C 0.0000 0.244(4) 0.7500 0.67(5) Uani 1 2 d S . .
C99 C -0.0628(5) 0.2916(10) 0.6953(4) 0.105(2) Uani 1 1 d . . .
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'
O O 0.0106 0.0060 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sr Sr -1.5307 3.2498 '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
O5 Sr1 O3 161.47(8) 6_556 5_566 ?
O5 Sr1 O2 81.81(8) 6_556 . ?
O3 Sr1 O2 95.11(8) 5_566 . ?
O5 Sr1 O6 121.91(7) 6_556 2 ?
O3 Sr1 O6 76.56(7) 5_566 2 ?
O2 Sr1 O6 105.80(9) . 2 ?
O5 Sr1 O3 93.77(7) 6_556 . ?
O3 Sr1 O3 79.90(8) 5_566 . ?
O2 Sr1 O3 150.53(8) . . ?
O6 Sr1 O3 101.26(8) 2 . ?
O5 Sr1 O5 76.86(8) 6_556 2 ?
O3 Sr1 O5 120.86(7) 5_566 2 ?
O2 Sr1 O5 80.83(8) . 2 ?
O6 Sr1 O5 49.38(7) 2 2 ?
O3 Sr1 O5 126.74(7) . 2 ?
O5 Sr1 O1 88.88(8) 6_556 . ?
O3 Sr1 O1 72.63(8) 5_566 . ?
O2 Sr1 O1 77.58(9) . . ?
O6 Sr1 O1 149.19(8) 2 . ?
O3 Sr1 O1 73.20(8) . . ?
O5 Sr1 O1 155.60(8) 2 . ?
O5 Sr1 O4 74.68(8) 6_556 . ?
O3 Sr1 O4 112.25(7) 5_566 . ?
O2 Sr1 O4 151.47(8) . . ?
O6 Sr1 O4 74.45(9) 2 . ?
O3 Sr1 O4 49.02(7) . . ?
O5 Sr1 O4 78.31(7) 2 . ?
O1 Sr1 O4 117.25(9) . . ?
O5 Sr1 C11 99.33(8) 6_556 2 ?
O3 Sr1 C11 99.13(8) 5_566 2 ?
O2 Sr1 C11 94.61(9) . 2 ?
O6 Sr1 C11 24.47(7) 2 2 ?
O3 Sr1 C11 114.84(8) . 2 ?
O5 Sr1 C11 24.95(7) 2 2 ?
O1 Sr1 C11 167.83(9) . 2 ?
O4 Sr1 C11 73.88(8) . 2 ?
O5 Sr1 C1 82.04(8) 6_556 . ?
O3 Sr1 C1 97.90(8) 5_566 . ?
O2 Sr1 C1 162.29(9) . . ?
O6 Sr1 C1 88.94(9) 2 . ?
O3 Sr1 C1 24.90(8) . . ?
O5 Sr1 C1 102.47(8) 2 . ?
O1 Sr1 C1 94.89(10) . . ?
O4 Sr1 C1 24.23(8) . . ?
C11 Sr1 C1 95.13(9) 2 . ?
O5 Sr1 Sr1 130.39(5) 6_556 5_566 ?
O3 Sr1 Sr1 41.04(5) 5_566 5_566 ?
O2 Sr1 Sr1 129.60(6) . 5_566 ?
O6 Sr1 Sr1 88.98(5) 2 5_566 ?
O3 Sr1 Sr1 38.85(5) . 5_566 ?
O5 Sr1 Sr1 136.54(5) 2 5_566 ?
O1 Sr1 Sr1 67.48(6) . 5_566 ?
O4 Sr1 Sr1 78.69(5) . 5_566 ?
C11 Sr1 Sr1 112.42(6) 2 5_566 ?
C1 Sr1 Sr1 58.84(6) . 5_566 ?
O5 Sr1 Sr1 39.62(5) 6_556 5_556 ?
O3 Sr1 Sr1 157.70(6) 5_566 5_556 ?
O2 Sr1 Sr1 78.88(6) . 5_556 ?
O6 Sr1 Sr1 84.39(5) 2 5_556 ?
O3 Sr1 Sr1 115.63(5) . 5_556 ?
O5 Sr1 Sr1 37.25(5) 2 5_556 ?
O1 Sr1 Sr1 125.74(6) . 5_556 ?
O4 Sr1 Sr1 72.73(5) . 5_556 ?
C11 Sr1 Sr1 60.47(6) 2 5_556 ?
C1 Sr1 Sr1 93.17(6) . 5_556 ?
Sr1 Sr1 Sr1 151.405(15) 5_566 5_556 ?
C3 S1 S2 105.39(11) . . ?
C13 S2 S1 103.82(11) . . ?
C1 O3 Sr1 133.7(2) . 5_566 ?
C1 O3 Sr1 93.84(19) . . ?
Sr1 O3 Sr1 100.10(8) 5_566 . ?
C1 O4 Sr1 94.17(19) . . ?
C11 O5 Sr1 149.1(2) . 6 ?
C11 O5 Sr1 93.39(19) . 2 ?
Sr1 O5 Sr1 103.14(8) 6 2 ?
C11 O6 Sr1 94.4(2) . 2 ?
O4 C1 O3 122.4(3) . . ?
O4 C1 C2 118.9(3) . . ?
O3 C1 C2 118.6(3) . . ?
O4 C1 Sr1 61.59(17) . . ?
O3 C1 Sr1 61.26(17) . . ?
C2 C1 Sr1 171.4(2) . . ?
C7 C2 C3 118.8(3) . . ?
C7 C2 C1 118.6(3) . . ?
C3 C2 C1 122.6(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 S1 122.5(3) . . ?
C2 C3 S1 118.1(2) . . ?
C5 C4 C3 120.4(3) . . ?
C4 C5 C6 120.9(3) . . ?
C5 C6 C7 118.8(4) . . ?
C6 C7 C2 121.6(3) . . ?
O6 C11 O5 122.6(3) . . ?
O6 C11 C12 119.1(3) . . ?
O5 C11 C12 118.3(3) . . ?
O6 C11 Sr1 61.13(17) . 2 ?
O5 C11 Sr1 61.66(16) . 2 ?
C12 C11 Sr1 177.2(2) . 2 ?
C17 C12 C13 119.0(3) . . ?
C17 C12 C11 119.0(3) . . ?
C13 C12 C11 122.0(3) . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 S2 121.4(3) . . ?
C12 C13 S2 119.4(2) . . ?
C15 C14 C13 120.7(3) . . ?
C14 C15 C16 121.1(4) . . ?
C15 C16 C17 118.8(4) . . ?
C16 C17 C12 121.2(3) . . ?
C99 C98 C99 151(3) 2_556 . ?
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
Sr1 O5 2.515(2) 6_556 ?
Sr1 O3 2.528(2) 5_566 ?
Sr1 O2 2.531(2) . ?
Sr1 O6 2.639(2) 2 ?
Sr1 O3 2.646(2) . ?
Sr1 O5 2.650(2) 2 ?
Sr1 O1 2.651(3) . ?
Sr1 O4 2.655(2) . ?
Sr1 C11 3.005(3) 2 ?
Sr1 C1 3.011(3) . ?
Sr1 Sr1 3.9669(6) 5_566 ?
Sr1 Sr1 4.0466(6) 5_556 ?
S1 C3 1.796(3) . ?
S1 S2 2.0483(12) . ?
S2 C13 1.787(3) . ?
O3 C1 1.270(4) . ?
O3 Sr1 2.528(2) 5_566 ?
O4 C1 1.239(4) . ?
O5 C11 1.270(4) . ?
O5 Sr1 2.515(2) 6 ?
O5 Sr1 2.650(2) 2 ?
O6 C11 1.249(3) . ?
O6 Sr1 2.639(2) 2 ?
C1 C2 1.503(4) . ?
C2 C7 1.389(5) . ?
C2 C3 1.405(4) . ?
C3 C4 1.397(5) . ?
C4 C5 1.380(5) . ?
C5 C6 1.384(5) . ?
C6 C7 1.389(5) . ?
C11 C12 1.501(4) . ?
C11 Sr1 3.005(3) 2 ?
C12 C17 1.395(5) . ?
C12 C13 1.401(4) . ?
C13 C14 1.390(5) . ?
C14 C15 1.373(5) . ?
C15 C16 1.379(6) . ?
C16 C17 1.389(5) . ?
C98 C99 1.467(11) 2_556 ?
C98 C99 1.467(11) . ?
