#------------------------------------------------------------------------------
#$Date: 2018-08-26 05:12:24 +0300 (Sun, 26 Aug 2018) $
#$Revision: 210157 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/08/4300876.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_4300876
loop_
_publ_author_name
'Fu, Ming-Lai'
'Guo, Guo-Cong'
'Cai, Li-Zhen'
'Zhang, Zhang-Jing'
'Huang, Jin-Shun'
_publ_section_title
;
 Incorporating Transition Metal Complexes into Tetrathioarsenates(V):
 Syntheses, Structures, and Properties of Two Unprecedented
 [Mn(dien)2]n[Mn(dien)AsS4]2n·4nH2O and [Mn(en)3]2[Mn(en)2AsS4][As3S6]
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   2
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              184
_journal_page_last               186
_journal_paper_doi               10.1021/ic048579f
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C16 H64 As4 Mn3 N16 S10'
_chemical_formula_weight         1265.93
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 129.0820(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.3057(10)
_cell_length_b                   16.2398(9)
_cell_length_c                   15.8639(8)
_cell_measurement_temperature    293(2)
_cell_volume                     4860.7(4)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    1.730
_cod_duplicate_entry             4308363
_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      'C c'
_cod_database_code               4300876
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'
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
Mn1 Mn 0.35053(3) 0.24336(3) 0.27107(4) 0.03909(19) Uani 1 1 d . . .
Mn2 Mn 0.14229(3) -0.03859(3) -0.15935(4) 0.04035(19) Uani 1 1 d . . .
Mn3 Mn 0.15969(2) -0.49132(3) -0.14310(4) 0.03685(18) Uani 1 1 d . . .
As11 As -0.115469(18) -0.13054(2) -0.09360(3) 0.04145(13) Uani 1 1 d . . .
As12 As -0.122621(17) -0.34352(2) -0.05905(3) 0.03892(12) Uani 1 1 d . . .
As13 As -0.001147(17) -0.26588(2) -0.08735(2) 0.04286(13) Uani 1 1 d . . .
S11 S -0.10817(5) -0.01779(7) -0.01382(8) 0.0561(4) Uani 1 1 d . . .
S12 S -0.12232(5) -0.22078(7) 0.00933(7) 0.0498(3) Uani 1 1 d . . .
S13 S -0.12489(5) -0.42593(7) 0.04522(7) 0.0503(4) Uani 1 1 d . . .
S14 S -0.00504(4) -0.35333(6) 0.02190(7) 0.0484(4) Uani 1 1 d . . .
S15 S 0.11055(4) -0.27078(6) -0.01258(7) 0.0509(3) Uani 1 1 d . . .
S16 S 0.00058(4) -0.14106(6) -0.01921(8) 0.0525(4) Uani 1 1 d . . .
As21 As 0.178501(15) 0.25384(2) 0.11470(2) 0.02940(10) Uani 1 1 d . . .
S21 S 0.09349(4) 0.33994(6) 0.04767(7) 0.0445(4) Uani 1 1 d . . .
S22 S 0.14112(4) 0.12927(6) 0.06935(7) 0.0438(3) Uani 1 1 d . . .
S23 S 0.25196(4) 0.26183(6) 0.29182(6) 0.0379(3) Uani 1 1 d . . .
S24 S 0.24349(4) 0.28144(6) 0.06865(6) 0.0348(3) Uani 1 1 d . . .
N11 N 0.32739(13) 0.11138(17) 0.2185(2) 0.0393(11) Uani 1 1 d . . .
H11C H 0.2802 0.1049 0.1686 0.047 Uiso 1 1 calc R . .
H11D H 0.3465 0.0993 0.1865 0.047 Uiso 1 1 calc R . .
N12 N 0.41879(15) 0.1701(2) 0.4336(2) 0.0519(13) Uani 1 1 d . . .
H12C H 0.4631 0.1905 0.4783 0.062 Uiso 1 1 calc R . .
H12D H 0.3997 0.1736 0.4670 0.062 Uiso 1 1 calc R . .
N13 N 0.38602(19) 0.3739(2) 0.3214(3) 0.0812(17) Uani 1 1 d . . .
H13C H 0.3568 0.4074 0.2644 0.097 Uiso 1 1 calc R . .
H13D H 0.3836 0.3877 0.3740 0.097 Uiso 1 1 calc R . .
N14 N 0.44598(16) 0.2507(2) 0.2747(2) 0.0634(13) Uani 1 1 d . . .
H14C H 0.4828 0.2222 0.3314 0.076 Uiso 1 1 calc R . .
H14D H 0.4350 0.2303 0.2130 0.076 Uiso 1 1 calc R . .
N21 N 0.02326(16) -0.0356(2) -0.2407(2) 0.0734(15) Uani 1 1 d . . .
H21C H 0.0178 -0.0194 -0.1921 0.088 Uiso 1 1 calc R . .
H21D H 0.0007 0.0007 -0.2958 0.088 Uiso 1 1 calc R . .
N22 N 0.10121(14) -0.1655(2) -0.2384(2) 0.0554(13) Uani 1 1 d . . .
H22C H 0.1221 -0.1813 -0.2666 0.067 Uiso 1 1 calc R . .
H22D H 0.1115 -0.2029 -0.1883 0.067 Uiso 1 1 calc R . .
N23 N 0.18464(15) 0.08896(17) -0.0970(2) 0.0468(11) Uani 1 1 d . . .
H23C H 0.1662 0.1096 -0.0670 0.056 Uiso 1 1 calc R . .
H23D H 0.2320 0.0868 -0.0452 0.056 Uiso 1 1 calc R . .
N24 N 0.12773(17) 0.0229(2) -0.2992(2) 0.0701(14) Uani 1 1 d . . .
H24C H 0.1395 -0.0122 -0.3294 0.084 Uiso 1 1 calc R . .
H24D H 0.0820 0.0373 -0.3502 0.084 Uiso 1 1 calc R . .
N25 N 0.25374(14) -0.0897(2) -0.0695(2) 0.0557(12) Uani 1 1 d . . .
H25C H 0.2552 -0.1236 -0.1130 0.067 Uiso 1 1 calc R . .
H25D H 0.2848 -0.0485 -0.0478 0.067 Uiso 1 1 calc R . .
N26 N 0.17173(14) -0.0753(2) 0.0014(2) 0.0522(12) Uani 1 1 d . . .
H26C H 0.1613 -0.0343 0.0275 0.063 Uiso 1 1 calc R . .
H26D H 0.1473 -0.1204 -0.0067 0.063 Uiso 1 1 calc R . .
N31 N 0.14024(15) -0.62514(18) -0.1973(2) 0.0483(12) Uani 1 1 d . . .
H31C H 0.1542 -0.6587 -0.1418 0.058 Uiso 1 1 calc R . .
H31D H 0.0939 -0.6338 -0.2519 0.058 Uiso 1 1 calc R . .
N32 N 0.20676(13) -0.49244(19) -0.22976(19) 0.0467(11) Uani 1 1 d . . .
H32C H 0.1933 -0.4475 -0.2718 0.056 Uiso 1 1 calc R . .
H32D H 0.2544 -0.4939 -0.1815 0.056 Uiso 1 1 calc R . .
N33 N 0.09036(13) -0.48333(18) -0.0916(2) 0.0383(10) Uani 1 1 d . . .
H33C H 0.0953 -0.5293 -0.0557 0.046 Uiso 1 1 calc R . .
H33D H 0.1034 -0.4398 -0.0475 0.046 Uiso 1 1 calc R . .
N34 N 0.05211(14) -0.4494(2) -0.2998(2) 0.0518(12) Uani 1 1 d . . .
H34C H 0.0584 -0.4102 -0.3332 0.062 Uiso 1 1 calc R . .
H34D H 0.0292 -0.4922 -0.3456 0.062 Uiso 1 1 calc R . .
N35 N 0.20862(14) -0.36489(17) -0.0702(2) 0.0439(11) Uani 1 1 d . . .
H35C H 0.2074 -0.3342 -0.1186 0.053 Uiso 1 1 calc R . .
H35D H 0.1835 -0.3387 -0.0543 0.053 Uiso 1 1 calc R . .
N36 N 0.26386(14) -0.52401(17) 0.0206(2) 0.0433(12) Uani 1 1 d . . .
H36C H 0.2573 -0.5651 0.0515 0.052 Uiso 1 1 calc R . .
H36D H 0.2955 -0.5409 0.0123 0.052 Uiso 1 1 calc R . .
C11 C 0.3545(2) 0.0529(2) 0.3073(3) 0.0581(18) Uani 1 1 d . . .
H11A H 0.3196 0.0449 0.3178 0.070 Uiso 1 1 calc R . .
H11B H 0.3635 0.0001 0.2895 0.070 Uiso 1 1 calc R . .
C12 C 0.4198(2) 0.0851(3) 0.4063(4) 0.074(2) Uani 1 1 d . . .
H12A H 0.4326 0.0507 0.4663 0.089 Uiso 1 1 calc R . .
H12B H 0.4569 0.0794 0.4004 0.089 Uiso 1 1 calc R . .
C13 C 0.4581(2) 0.3850(4) 0.3611(4) 0.097(2) Uani 1 1 d . . .
H13A H 0.4914 0.3617 0.4333 0.117 Uiso 1 1 calc R . .
H13B H 0.4685 0.4431 0.3648 0.117 Uiso 1 1 calc R . .
C14 C 0.4641(2) 0.3434(3) 0.2860(3) 0.085(2) Uani 1 1 d . . .
H14A H 0.5121 0.3495 0.3114 0.102 Uiso 1 1 calc R . .
H14B H 0.4323 0.3693 0.2153 0.102 Uiso 1 1 calc R . .
C21 C -0.00746(19) -0.1175(3) -0.2816(3) 0.0790(18) Uani 1 1 d . . .
H21A H -0.0582 -0.1125 -0.3389 0.095 Uiso 1 1 calc R . .
H21B H 0.0005 -0.1499 -0.2235 0.095 Uiso 1 1 calc R . .
C22 C 0.02413(19) -0.1604(3) -0.3245(3) 0.0553(16) Uani 1 1 d . . .
H22A H 0.0043 -0.2154 -0.3485 0.066 Uiso 1 1 calc R . .
H22B H 0.0134 -0.1305 -0.3862 0.066 Uiso 1 1 calc R . .
C23 C 0.16652(19) 0.1434(2) -0.1859(3) 0.0537(17) Uani 1 1 d . . .
H23A H 0.1979 0.1908 -0.1559 0.064 Uiso 1 1 calc R . .
H23B H 0.1182 0.1631 -0.2263 0.064 Uiso 1 1 calc R . .
C24 C 0.17367(19) 0.0977(2) -0.2591(2) 0.0518(15) Uani 1 1 d . . .
H24A H 0.2227 0.0818 -0.2203 0.062 Uiso 1 1 calc R . .
H24B H 0.1592 0.1323 -0.3198 0.062 Uiso 1 1 calc R . .
C25 C 0.2709(2) -0.1344(3) 0.0236(3) 0.074(2) Uani 1 1 d . . .
H25A H 0.2485 -0.1882 -0.0001 0.089 Uiso 1 1 calc R . .
H25B H 0.3218 -0.1428 0.0752 0.089 Uiso 1 1 calc R . .
C26 C 0.2484(2) -0.0925(3) 0.0770(3) 0.080(2) Uani 1 1 d . . .
H26A H 0.2742 -0.0411 0.1071 0.096 Uiso 1 1 calc R . .
H26B H 0.2595 -0.1261 0.1364 0.096 Uiso 1 1 calc R . .
C31 C 0.18125(17) -0.6408(2) -0.2332(2) 0.0462(14) Uani 1 1 d . . .
H31A H 0.1635 -0.6902 -0.2776 0.055 Uiso 1 1 calc R . .
H31B H 0.2303 -0.6506 -0.1704 0.055 Uiso 1 1 calc R . .
C32 C 0.17792(18) -0.5697(2) -0.2981(3) 0.0483(14) Uani 1 1 d . . .
H32A H 0.2055 -0.5828 -0.3213 0.058 Uiso 1 1 calc R . .
H32B H 0.1292 -0.5607 -0.3624 0.058 Uiso 1 1 calc R . .
C33 C 0.01714(16) -0.4743(3) -0.1894(2) 0.0481(13) Uani 1 1 d . . .
H33A H -0.0112 -0.4548 -0.1697 0.058 Uiso 1 1 calc R . .
H33B H -0.0011 -0.5276 -0.2240 0.058 Uiso 1 1 calc R . .
C34 C 0.01000(19) -0.4158(3) -0.2676(3) 0.0530(15) Uani 1 1 d . . .
H34A H 0.0279 -0.3620 -0.2343 0.064 Uiso 1 1 calc R . .
H34B H -0.0394 -0.4101 -0.3311 0.064 Uiso 1 1 calc R . .
C35 C 0.28426(17) -0.3754(2) 0.0315(3) 0.0474(15) Uani 1 1 d . . .
H35A H 0.3152 -0.3799 0.0127 0.057 Uiso 1 1 calc R . .
H35B H 0.2988 -0.3278 0.0781 0.057 Uiso 1 1 calc R . .
C36 C 0.29028(18) -0.4503(3) 0.0895(3) 0.0522(15) Uani 1 1 d . . .
H36A H 0.3396 -0.4587 0.1521 0.063 Uiso 1 1 calc R . .
H36B H 0.2637 -0.4426 0.1155 0.063 Uiso 1 1 calc R . .
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
Mn1 N13 2.237(3) . ?
Mn1 N11 2.239(3) . ?
Mn1 N14 2.288(4) . ?
Mn1 N12 2.329(3) . ?
Mn1 S24 2.6323(8) . ?
Mn1 S23 2.6329(14) . ?
Mn2 N23 2.246(3) . ?
Mn2 N24 2.248(4) . ?
Mn2 N26 2.251(3) . ?
Mn2 N25 2.279(3) . ?
Mn2 N22 2.289(3) . ?
Mn2 N21 2.309(4) . ?
Mn3 N36 2.268(2) . ?
Mn3 N31 2.275(3) . ?
Mn3 N32 2.277(4) . ?
Mn3 N35 2.287(3) . ?
Mn3 N33 2.293(4) . ?
Mn3 N34 2.299(2) . ?
As11 S11 2.1687(12) . ?
As11 S16 2.2760(11) . ?
As11 S12 2.2771(13) . ?
As12 S13 2.1552(13) . ?
As12 S12 2.2671(12) . ?
As12 S14 2.2836(11) . ?
As13 S15 2.1733(11) . ?
As13 S16 2.2852(12) . ?
As13 S14 2.2883(13) . ?
As21 S21 2.1412(10) . ?
As21 S22 2.1475(10) . ?
As21 S24 2.1643(12) . ?
As21 S23 2.1850(8) . ?
N11 C11 1.466(5) . ?
N12 C12 1.452(6) . ?
N13 C13 1.452(7) . ?
N14 C14 1.546(6) . ?
N21 C21 1.461(6) . ?
N22 C22 1.468(4) . ?
N23 C23 1.477(5) . ?
N24 C24 1.494(5) . ?
N25 C25 1.451(6) . ?
N26 C26 1.474(5) . ?
N31 C31 1.449(7) . ?
N32 C32 1.511(5) . ?
N33 C33 1.454(3) . ?
N34 C34 1.505(7) . ?
N35 C35 1.507(3) . ?
N36 C36 1.467(5) . ?
C11 C12 1.454(5) . ?
C13 C14 1.454(9) . ?
C21 C22 1.482(8) . ?
C23 C24 1.478(7) . ?
C25 C26 1.437(9) . ?
C31 C32 1.516(6) . ?
C33 C34 1.482(6) . ?
C35 C36 1.475(6) . ?
