#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005275.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_2005275
loop_
_publ_author_name
'Zhu, D.-L.'
'Yu, Y.-P.'
'Guo, G.-C.'
'Zhuang, H.-H.'
'Huang, J.-S.'
'Liu, Q.'
'Xu, Z.'
'You, X.-Z.'
_publ_section_title
catena-Poly[bis(O,O'-diethyldithiophosphato-S)zinc(II)-μ-4,4'-bipyridyl-N:N']
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1963
_journal_page_last               1966
_journal_paper_doi               10.1107/S010827019600368X
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Zn (C4 H10 O2 P S2)2 (C10 H8 N2)]'
_chemical_formula_moiety         'C18 H28 N2 O4 P2 S4 Zn'
_chemical_formula_sum            'C18 H28 N2 O4 P2 S4 Zn'
_chemical_formula_weight         592.03
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                103.18(3)
_cell_angle_beta                 93.98(4)
_cell_angle_gamma                110.49(3)
_cell_formula_units_Z            4
_cell_length_a                   15.328(7)
_cell_length_b                   15.621(6)
_cell_length_c                   12.427(4)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    296
_cell_measurement_theta_max      6
_cell_measurement_theta_min      1.5
_cell_volume                     2677(2)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.08
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9819
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_count 250
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.9800
_exptl_absorpt_correction_T_min  0.7446
_exptl_absorpt_correction_type
'\y scans (TEXSAN; Molecular Structure Corporation, 1985)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.68
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     520
_refine_ls_number_reflns         6259
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/σ²(F)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.070
_reflns_number_observed          6259
_reflns_number_total             9413
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            mu1140.cif
_cod_data_source_block           mu1140a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^2^(F)' 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^(F)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               2005275
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Zn(1) .22356(4) .15262(5) .99888(6) .0360(2)
Zn(2) -0.23926(5) .37145(5) 1.57276(6) .0424(3)
S(1) .1139(1) .1071(1) .8360(1) .0519(6)
S(2) .1634(2) -.0456(2) .6327(2) .092(1)
S(3) .3295(2) .1723(1) 1.2734(2) .0675(8)
S(4) .2635(1) .0271(1) 1.0108(2) .0580(7)
S(5) -0.3005(1) .4795(1) 1.5451(2) .0534(7)
S(6) -0.3709(2) .3499(2) 1.2749(2) .0778(9)
S(7) -0.1355(1) .4068(2) 1.7356(1) .0659(8)
S(8) -0.3290(2) .4434(2) 1.8080(2) .089(1)
P(1) .1878(1) .0835(1) .7112(1) .0500(7)
P(2) .3125(1) .0502(1) 1.1744(2) .0488(7)
P(3) -0.3022(1) .4717(1) 1.3806(2) .0499(7)
P(4) -0.2103(1) .4376(2) 1.8556(2) .0652(8)
O(1) .2936(3) .1412(4) .7695(4) .078(2)
O(2) .1763(5) .1465(5) .6326(5) .100(3)
O(3) .4052(3) .0264(3) 1.1802(4) .058(2)
O(4) .2502(3) -.0380(3) 1.2151(4) .061(2)
O(5) -0.1944(3) .5163(4) 1.3706(4) .071(2)
O(6) -0.3378(4) .5499(4) 1.3573(5) .083(3)
O(7) -0.2133(5) .3728(7) 1.9311(7) .135(5)
O(8) -0.1474(5) .5375(6) 1.9404(6) .164(4)
N(1) -0.1532(3) .3387(3) 1.4592(4) .042(2)
N(2) .1443(3) .1935(3) 1.1125(4) .039(2)
N(3) -0.3390(3) .2375(3) 1.5471(4) .043(2)
N(4) .3268(3) .2810(3) 1.0049(4) .036(2)
C(1) -.0595(5) .3776(5) 1.4871(5) .054(3)
C(2) .0009(4) .3525(5) 1.4216(5) .052(2)
C(3) -.0361(4) .2824(4) 1.3204(4) .036(2)
C(4) -0.1326(4) .2440(4) 1.2901(5) .048(2)
C(5) -0.1884(4) .2730(5) 1.3611(5) .050(3)
C(6) .1740(4) .2796(4) 1.1831(6) .050(2)
C(7) .1174(4) .3095(4) 1.2511(6) .054(2)
C(8) .0266(4) .2514(4) 1.2498(5) .037(2)
C(9) -.0033(4) .1604(4) 1.1779(6) .050(2)
C(10) .0565(4) .1354(4) 1.1126(5) .051(2)
C(11) .4120(4) .3163(5) 1.0675(6) .057(3)
C(12) .4806(4) .4004(5) 1.0674(6) .056(3)
C(13) .4625(4) .4515(4) 1.0007(5) .038(2)
C(14) .3761(4) .4168(4) .9349(6) .050(2)
C(15) .3110(4) .3310(4) .9391(6) .049(2)
C(16) -0.4270(4) .2069(4) 1.4904(5) .046(2)
C(17) -0.4908(4) .1156(4) 1.4711(5) .047(2)
C(18) -0.4652(4) .0525(4) 1.5109(5) .043(2)
C(19) -0.3762(5) .0821(5) 1.5698(8) .085(4)
C(20) -0.3165(5) .1741(6) 1.5856(8) .088(4)
C(21) .3698(8) .1309(8) .7148(9) .103(3)
C(22) .4606(8) .1917(9) .788(1) .121(4)
C(23)* .104(1) .115(1) .542(2) .126(6)
C(24) .127(1) .179(1) .467(1) .142(5)
C(25) .4900(6) .0914(6) 1.1568(7) .075(4)
C(26) .5682(6) .0590(7) 1.1789(9) .089(4)
C(27) .1509(5) -.0561(7) 1.2179(8) .082(4)
C(28) .1166(6) -0.1227(7) 1.2858(8) .088(4)
C(29) -0.1648(8) .5272(9) 1.2602(9) .113(6)
C(30)* -0.116(1) .632(1) 1.270(1) .122(6)
C(31)* -0.4290(9) .5503(9) 1.378(1) .076(3)
C(32)* -0.431(1) .647(1) 1.380(2) .088(5)
C(33) -0.273(1) .292(1) 1.925(1) .172(6)
C(34) -0.282(1) .239(1) 2.001(1) .175(6)
C(35) -.062(1) .573(1) 1.970(1) .167(6)
C(36) -.0096(9) .671(1) 2.020(1) .130(4)
C(23')* .170(2) .121(2) .512(3) .090(9)
C(30')* -0.119(2) .475(2) 1.233(3) .093(9)
C(31')* -0.338(3) .631(3) 1.418(4) .13(1)
C(32')* -0.424(2) .634(2) 1.454(2) .099(6)
H1 -0.033 .42529 1.55602 .06194
H2 .06731 .38259 1.44505 .05964
H3 -0.16094 .19763 1.22053 .05568
H4 -0.25496 .2448 1.33901 .05812
H5 .23685 .32216 1.18686 .05748
H6 .14185 .37196 1.29992 .06214
H7 -0.06512 .11589 1.17436 .0579
H8 .03426 .07284 1.06425 .05861
H9 .42575 .28116 1.11479 .06816
H10 .54036 .42266 1.11359 .06708
H11 .36112 .45104 .88719 .05877
H12 .25139 .30664 .89201 .05838
H13 -0.44587 .25052 1.46237 .0544
H14 -0.55217 .09679 1.43019 .0552
H15 -0.35631 .03957 1.59895 .10077
H16 -0.25501 .19398 1.62682 .10351
H17 .36403 .0665 .69848 .12375
H18 .36766 .14905 .64699 .12375
H19 .463 .17322 .85573 .14541
H20 .51095 .18494 .75123 .14541
H21 .46623 .25604 .80492 .14541
H22 .48156 .09205 1.08057 .08902
H23 .50446 .15337 1.2038 .08902
H24 .55333 -0.00316 1.13196 .10292
H25 .62489 .10109 1.16371 .10292
H26 .57635 .0583 1.25514 .10292
H27 .14331 .0016 1.2503 .09734
H28 .11628 -0.08294 1.14397 .09734
H29 .0517 -0.1352 1.28879 .10452
H30 .12428 -0.18033 1.2531 .10452
H31 .1517 -0.0958 1.35951 .10452
H32 -0.33235 .29872 1.91512 .20635
H33 -0.26707 .25248 1.85742 .20635
H34 -0.2941 .27115 2.06919 .20981
H35 -0.33188 .17873 1.97169 .20981
H36 -0.22433 .22917 2.01569 .20981
H37 -0.04856 .54105 2.02183 .20081
H38 -0.03579 .557 1.90426 .20081
H39 .05575 .68232 2.03404 .15607
H40 -0.01955 .70664 1.97104 .15607
H41 -0.03005 .69023 2.08876 .15607
H42 .09672 .05283 .501 .15099
H43 .04743 .11372 .5685 .15099
H44 .18352 .18 .44005 .16985
H45 .07664 .15602 .40575 .16985
H46 .13443 .24103 .50772 .16985
H47 -0.12238 .49603 1.24223 .13271
H48 -0.21872 .50034 1.20314 .13271
H49 -0.06237 .65874 1.32712 .14657
H50 -0.09729 .64026 1.20068 .14657
H51 -0.15877 .66315 1.28848 .14657
H52 -0.47657 .50317 1.31964 .09118
H53 -0.4403 .5373 1.44764 .09118
H54 -0.38281 .69433 1.43783 .10515
H55 -0.41991 .65992 1.31001 .10515
H56 -0.49059 .64822 1.39418 .10515
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
S(1) Zn(1) S(4) 108.76(8) yes
S(1) Zn(1) N(2) 98.10(10) yes
S(1) Zn(1) N(4) 108.1(2) yes
S(4) Zn(1) N(2) 117.8(2) yes
S(4) Zn(1) N(4) 120.1(2) yes
N(2) Zn(1) N(4) 101.5(2) yes
S(5) Zn(2) S(7) 119.34(8) yes
S(5) Zn(2) N(1) 116.4(2) yes
S(5) Zn(2) N(3) 113.6(2) yes
S(7) Zn(2) N(1) 97.4(2) yes
S(7) Zn(2) N(3) 108.6(2) yes
N(1) Zn(2) N(3) 98.5(2) yes
Zn(1) S(1) P(1) 103.70(10) yes
Zn(1) S(4) P(2) 106.30(10) yes
Zn(2) S(5) P(3) 104.30(10) yes
Zn(2) S(7) P(4) 102.40(10) yes
S(1) P(1) S(2) 118.10(10) yes
S(1) P(1) O(1) 103.3(2) yes
S(1) P(1) O(2) 105.7(3) yes
S(2) P(1) O(1) 113.4(3) yes
S(2) P(1) O(2) 113.9(2) yes
O(1) P(1) O(2) 100.5(3) yes
S(3) P(2) S(4) 116.80(10) yes
S(3) P(2) O(3) 113.2(2) yes
S(3) P(2) O(4) 114.0(2) yes
S(4) P(2) O(3) 107.4(2) yes
S(4) P(2) O(4) 108.1(2) yes
O(3) P(2) O(4) 95.1(3) yes
S(5) P(3) S(6) 117.70(10) yes
S(5) P(3) O(5) 103.8(2) yes
S(5) P(3) O(6) 106.9(3) yes
S(6) P(3) O(5) 114.3(2) yes
S(6) P(3) O(6) 111.5(2) yes
O(5) P(3) O(6) 101.1(3) yes
S(7) P(4) S(8) 117.30(10) yes
S(7) P(4) O(7) 106.8(4) yes
S(7) P(4) O(8) 108.5(3) yes
S(8) P(4) O(7) 115.4(3) yes
S(8) P(4) O(8) 107.5(4) yes
O(7) P(4) O(8) 99.9(5) yes
Zn(2) N(1) C(1) 120.5(4) yes
Zn(2) N(1) C(5) 122.4(4) yes
Zn(1) N(2) C(6) 122.8(4) yes
Zn(1) N(2) C(10) 120.5(4) yes
Zn(2) N(3) C(16) 124.7(5) yes
Zn(2) N(3) C(20) 119.2(4) yes
Zn(1) N(4) C(11) 124.5(5) yes
Zn(1) N(4) C(15) 119.0(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Zn(1) S(1) 2.337(2) yes
Zn(1) S(4) 2.280(3) yes
Zn(1) N(2) 2.061(5) yes
Zn(1) N(4) 2.055(4) yes
Zn(2) S(5) 2.276(3) yes
Zn(2) S(7) 2.315(2) yes
Zn(2) N(1) 2.096(6) yes
Zn(2) N(3) 2.050(5) yes
S(1) P(1) 2.024(3) yes
S(2) P(1) 1.919(3) yes
S(3) P(2) 1.937(3) yes
S(4) P(2) 2.023(3) yes
S(5) P(3) 2.017(3) yes
S(6) P(3) 1.929(2) yes
S(7) P(4) 2.017(3) yes
S(8) P(4) 1.913(4) yes
C(1) H1 0.950(6) no
C(2) H2 0.950(6) no
C(4) H3 0.950(5) no
C(5) H4 0.950(6) no
C(6) H5 0.950(6) no
C(7) H6 0.950(6) no
C(9) H7 0.950(6) no
C(10) H8 0.950(6) no
C(11) H9 0.950(8) no
C(12) H10 0.950(6) no
C(14) H11 0.950(8) no
C(15) H12 0.950(6) no
C(16) H13 0.950(8) no
C(17) H14 0.950(6) no
C(19) H15 0.950(10) no
C(20) H16 0.950(8) no
C(21) H17 0.950(10) no
C(21) H18 0.950(10) no
C(22) H19 0.950(10) no
C(22) H20 0.950(10) no
C(22) H21 0.950(10) no
C(23) H42 0.95(2) no
C(23) H43 0.95(2) no
C(24) H44 0.95(2) no
C(24) H45 0.950(10) no
C(24) H46 0.950(10) no
C(25) H22 0.950(9) no
C(25) H23 0.950(8) no
C(26) H24 0.950(9) no
C(26) H25 0.950(8) no
C(26) H26 0.950(10) no
C(27) H27 0.950(10) no
C(27) H28 0.950(9) no
C(28) H29 0.950(9) no
C(28) H30 0.950(10) no
C(28) H31 0.950(9) no
C(29) H47 0.950(10) no
C(29) H48 0.950(10) no
C(30) H49 0.95(2) no
C(30) H50 0.95(2) no
C(30) H51 0.95(2) no
C(31) H52 0.95(2) no
C(31) H53 0.95(2) no
C(32) H54 0.95(2) no
C(32) H55 0.95(2) no
C(32) H56 0.95(2) no
C(33) H32 0.95(2) no
C(33) H33 0.95(2) no
C(34) H34 0.95(2) no
C(34) H35 0.950(10) no
C(34) H36 0.95(2) no
C(35) H37 0.95(2) no
C(35) H38 0.95(2) no
C(36) H39 0.950(10) no
C(36) H40 0.95(2) no
C(36) H41 0.950(10) no
C(23') H42 1.22(3) no
C(30') H47 0.34(4) no
C(32') H54 1.01(2) no
