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#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/30/8103071.cif $
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#
# 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_8103071
loop_
_publ_author_name
'Jun-Xia Li'
'Zhong-Xiang Du'
_publ_section_title
;
 Crystal structure of
 catena-[(5-sulfosalicylato-?2O,O')bis(?2-4-thiolatopyridinium-?2S:S)cadmium(II)]
 hydrate, Cd(C7H4O6S)(C5H5NS)2 · 2.5H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              331
_journal_volume                  226
_journal_year                    2011
_chemical_formula_sum            'C19 H16 N4 O3 Zn'
_chemical_formula_weight         413.73
_chemical_name_systematic
;
2,2'-(1,2-propanediyl)bis(1H-benzimidazole) 
(2,3-dihydroxybutanedioic acid)Zinc(II), C₁₉H~15.47~N₄O₃Zn
;
_space_group_IT_number           14
_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                90.000(5)
_cell_angle_beta                 96.572(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   9.501(5)
_cell_length_b                   18.589(5)
_cell_length_c                   10.296(5)
_cell_measurement_temperature    293(2)
_cell_volume                     1806.5(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0546
_diffrn_reflns_av_sigmaI/netI    0.0618
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            9016
_diffrn_reflns_theta_full        25.07
_diffrn_reflns_theta_max         25.07
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    1.387
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             848
_refine_diff_density_max         0.990
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3192
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0644P)²+0.1067P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1281
_reflns_number_gt                2369
_reflns_number_total             3192
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3240.cff
_cod_data_source_block           11
_cod_database_code               8103071
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
Zn1 Zn 0.26153(5) 0.16711(2) 0.77071(4) 0.02927(19) Uani 1 1 d . . .
N1 N 0.2959(3) 0.24498(18) 0.9030(3) 0.0319(8) Uani 1 1 d . . .
C3 C 0.3971(4) 0.2986(2) 0.9025(4) 0.0329(10) Uani 1 1 d . . .
N2 N -0.1594(4) 0.1059(2) 0.7987(4) 0.0407(10) Uani 1 1 d . . .
C16 C -0.0969(5) -0.0716(3) 0.6528(5) 0.0513(13) Uani 1 1 d . . .
H16 H -0.1380 -0.1153 0.6260 0.062 Uiso 1 1 calc R . .
O2 O 0.5701(3) 0.13377(18) 0.8668(3) 0.0514(9) Uani 1 1 d . . .
C20 C 0.4897(5) 0.0851(3) 0.8880(5) 0.0424(11) Uani 1 1 d . A .
N3 N 0.0631(3) 0.12710(18) 0.7674(3) 0.0329(8) Uani 1 1 d . . .
C10 C 0.1354(5) 0.2027(2) 1.0624(4) 0.0392(11) Uani 1 1 d . . .
H10A H 0.1499 0.1999 1.1571 0.047 Uiso 1 1 calc R . .
H10B H 0.1500 0.1549 1.0286 0.047 Uiso 1 1 calc R . .
C13 C -0.0519(4) 0.1534(2) 0.8110(4) 0.0336(10) Uani 1 1 d . . .
O1 O 0.3593(3) 0.08132(17) 0.8449(3) 0.0510(9) Uani 1 1 d . . .
C15 C -0.1779(5) -0.0213(3) 0.7078(5) 0.0513(13) Uani 1 1 d . . .
H15 H -0.2716 -0.0302 0.7208 0.062 Uiso 1 1 calc R . .
C18 C 0.1077(5) 0.0050(3) 0.6706(5) 0.0447(12) Uani 1 1 d . . .
H18 H 0.2018 0.0132 0.6583 0.054 Uiso 1 1 calc R . .
C12 C -0.0634(4) 0.2254(2) 0.8720(4) 0.0396(11) Uani 1 1 d . . .
H12A H -0.1606 0.2419 0.8552 0.048 Uiso 1 1 calc R . .
H12B H -0.0042 0.2591 0.8312 0.048 Uiso 1 1 calc R . .
C4 C 0.4000(4) 0.3369(2) 1.0181(4) 0.0328(10) Uani 1 1 d . . .
C19 C 0.0278(4) 0.0572(2) 0.7244(4) 0.0329(10) Uani 1 1 d . . .
C8 C 0.4898(5) 0.3145(3) 0.8113(5) 0.0482(13) Uani 1 1 d . . .
H8 H 0.4885 0.2884 0.7341 0.058 Uiso 1 1 calc R . .
C7 C 0.5835(5) 0.3702(3) 0.8399(5) 0.0607(15) Uani 1 1 d . . .
H7 H 0.6476 0.3817 0.7813 0.073 Uiso 1 1 calc R . .
C14 C -0.1118(5) 0.0437(2) 0.7428(4) 0.0382(11) Uani 1 1 d . . .
C11 C -0.0191(5) 0.2253(3) 1.0201(5) 0.0503(13) Uani 1 1 d . . .
H11A H -0.0813 0.1930 1.0607 0.060 Uiso 1 1 calc R . .
H11B H -0.0332 0.2733 1.0534 0.060 Uiso 1 1 calc R . .
C6 C 0.5842(6) 0.4096(3) 0.9543(5) 0.0605(15) Uani 1 1 d . . .
H6 H 0.6477 0.4476 0.9697 0.073 Uiso 1 1 calc R . .
C9 C 0.2436(4) 0.2516(2) 1.0181(4) 0.0293(9) Uani 1 1 d . . .
C17 C 0.0426(5) -0.0596(3) 0.6360(5) 0.0521(13) Uani 1 1 d . . .
H17 H 0.0941 -0.0958 0.6006 0.062 Uiso 1 1 calc R . .
C5 C 0.4939(5) 0.3941(3) 1.0457(5) 0.0476(12) Uani 1 1 d . . .
H5 H 0.4953 0.4206 1.1225 0.057 Uiso 1 1 calc R . .
C21 C 0.5481(5) 0.0161(3) 0.9607(7) 0.0689(18) Uani 1 1 d . . .
O3A O 0.5677(9) -0.0396(4) 0.8681(7) 0.068(3) Uani 0.482(7) 1 d P A 1
H3A H 0.5202 -0.0748 0.8833 0.103 Uiso 0.482(7) 1 calc PR A 1
O3B O 0.6841(6) 0.0383(4) 1.0213(8) 0.072(3) Uani 0.518(7) 1 d P A 2
H3B H 0.6895(12) 0.0307(15) 1.088(13) 0.108 Uiso 0.518(7) 1 calc PR A 2
N4 N 0.3008(3) 0.30659(18) 1.0913(3) 0.0294(8) Uani 1 1 d . . .
H111 H -0.242(6) 0.116(3) 0.827(5) 0.079(19) Uiso 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'
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'
Zn Zn 0.2839 1.4301 '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
O1 Zn1 N4 115.61(14) . 4_565
O1 Zn1 N1 107.01(15) . .
N4 Zn1 N1 115.09(14) 4_565 .
O1 Zn1 N3 96.12(14) . .
N4 Zn1 N3 110.39(13) 4_565 .
N1 Zn1 N3 111.03(14) . .
C9 N1 C3 105.3(3) . .
C9 N1 Zn1 128.5(3) . .
C3 N1 Zn1 125.5(3) . .
N1 C3 C4 108.2(3) . .
N1 C3 C8 130.4(4) . .
C4 C3 C8 121.3(4) . .
C13 N2 C14 107.8(4) . .
C15 C16 C17 122.4(5) . .
O2 C20 O1 125.7(4) . .
O2 C20 C21 120.1(4) . .
O1 C20 C21 113.8(4) . .
C13 N3 C19 105.8(3) . .
C13 N3 Zn1 131.6(3) . .
C19 N3 Zn1 122.4(3) . .
C9 C10 C11 114.6(4) . .
N3 C13 N2 112.0(4) . .
N3 C13 C12 125.4(4) . .
N2 C13 C12 122.5(4) . .
C20 O1 Zn1 119.5(3) . .
C16 C15 C14 116.2(4) . .
C17 C18 C19 117.5(4) . .
C13 C12 C11 113.2(4) . .
C3 C4 N4 108.0(3) . .
C3 C4 C5 121.1(4) . .
N4 C4 C5 130.9(4) . .
C14 C19 C18 120.4(4) . .
C14 C19 N3 108.8(4) . .
C18 C19 N3 130.8(4) . .
C7 C8 C3 117.4(4) . .
C8 C7 C6 121.3(4) . .
C19 C14 N2 105.5(4) . .
C19 C14 C15 122.2(4) . .
N2 C14 C15 132.3(4) . .
C12 C11 C10 115.2(4) . .
C5 C6 C7 121.9(5) . .
N1 C9 N4 113.4(3) . .
N1 C9 C10 123.7(4) . .
N4 C9 C10 122.8(4) . .
C16 C17 C18 121.3(5) . .
C6 C5 C4 117.0(4) . .
C21 C21 O3A 102.5(7) 3_657 .
C21 C21 O3B 118.8(7) 3_657 .
O3A C21 O3B 108.6(6) . .
C21 C21 C20 113.8(6) 3_657 .
O3A C21 C20 110.0(5) . .
O3B C21 C20 103.2(5) . .
C9 N4 C4 105.0(3) . .
C9 N4 Zn1 126.9(3) . 4_566
C4 N4 Zn1 127.9(3) . 4_566
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1 1.957(3) .
Zn1 N4 1.987(3) 4_565
Zn1 N1 1.988(3) .
Zn1 N3 2.023(3) .
N1 C9 1.342(5) .
N1 C3 1.385(5) .
C3 C4 1.385(6) .
C3 C8 1.390(6) .
N2 C13 1.344(5) .
N2 C14 1.390(6) .
C16 C15 1.373(7) .
C16 C17 1.375(7) .
O2 C20 1.221(5) .
C20 O1 1.269(5) .
C20 C21 1.555(6) .
N3 C13 1.321(5) .
N3 C19 1.402(5) .
C10 C9 1.483(5) .
C10 C11 1.541(6) .
C13 C12 1.488(6) .
C15 C14 1.390(6) .
C18 C17 1.378(6) .
C18 C19 1.386(6) .
C12 C11 1.535(6) .
C4 N4 1.392(5) .
C4 C5 1.396(6) .
C19 C14 1.384(6) .
C8 C7 1.376(7) .
C7 C6 1.386(7) .
C6 C5 1.374(7) .
C9 N4 1.347(5) .
C21 C21 1.421(11) 3_657
C21 O3A 1.433(9) .
C21 O3B 1.429(8) .
N4 Zn1 1.987(3) 4_566
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H111 O2 0.89(5) 1.91(5) 2.788(5) 173(5) 1_455
