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#$Date: 2022-09-28 18:08:17 +0300 (Wed, 28 Sep 2022) $
#$Revision: 278247 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/05/2000584.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_2000584
loop_
_publ_author_name
'John, E.'
'Schugar, H. J.'
'Potenza, J. A.'
_publ_section_title
;
 Structure of pentaamminechlororuthenium(III) bisulfate tetrahydrate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1574
_journal_page_last               1576
_journal_paper_doi               10.1107/S010827019200146X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'H15 Cl1 N5 Ru1,2(H1 O4 S1),4(H2 O1)'
_chemical_formula_sum            'Cl H25 N5 O12 Ru S2'
_chemical_formula_weight         487.88
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                100.369(5)
_cell_angle_beta                 98.655(6)
_cell_angle_gamma                81.354(4)
_cell_formula_units_Z            2
_cell_length_a                   10.0422(5)
_cell_length_b                   14.1044(7)
_cell_length_c                   6.3273(6)
_cell_volume                     864.49(10)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    1.33
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_density_meas      1.86
_exptl_crystal_F_000             498
_cod_data_source_file            gr0193.cif
_cod_data_source_block           gr0193a
_cod_original_cell_volume        864.5(3)
_cod_original_formula_sum        'H25 Cl1 N5 O12 Ru1 S2'
_cod_database_code               2000584
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Ru .492360(10) .236420(10) .08119(2)
Cl .42704(5) .16031(4) .34828(8)
S(1) .74820(4) .50234(3) .26578(7)
S(2) .09984(5) .84746(3) .25229(7)
O(1) .7065(2) .44760(10) .4175(2)
O(2) .7281(2) .60720(10) .3540(3)
O(3) .6670(2) .48390(10) .0534(3)
O(4) .8919(2) .47170(10) .2416(4)
O(5) .0438(2) .79610(10) .3938(3)
O(6) .2307(2) .8773(2) .3582(3)
O(7) .0062(2) .93360(10) .2073(4)
O(8) .1207(2) .7820(2) .0504(3)
O(9) .7338(2) .98400(10) .2538(3)
O(10) .0887(2) .59300(10) .2409(3)
O(11) .1180(2) .3249(2) .2536(4)
O(12) .0974(2) .1171(2) .2696(3)
N(1) .6886(2) .23810(10) .2506(3)
N(2) .5538(2) .30340(10) -.1517(3)
N(3) .4350(2) .37640(10) .2477(3)
N(4) .5560(2) .09870(10) -.0949(3)
N(5) .2946(2) .23790(10) -.0897(3)
H(N11) .746(2) .226(2) .167(4)
H(N12) .707(2) .297(2) .313(4)
H(N13) .694(2) .203(2) .350(4)
H(N21) .591(2) .352(2) -.100(4)
H(N22) .494(3) .325(2) -.237(4)
H(N23) .609(2) .280(2) -.219(4)
H(N31) .391(2) .418(2) .153(4)
H(N32) .506(2) .402(2) .304(4)
H(N33) .385(2) .384(2) .340(4)
H(N41) .609(3) .096(2) -.196(4)
H(N42) .504(2) .078(2) -.165(4)
H(N43) .601(3) .062(2) -.010(4)
H(N51) .227(3) .254(2) -.003(4)
H(N52) .285(3) .274(2) -.177(4)
H(N53) .284(3) .182(2) -.139(4)
H(O101) .163(3) .577(2) .371(5)
H(O91) .812(3) .978(2) .229(5)
H(O121) .196(3) .136(2) .284(5)
H(O102) .004(3) .555(2) .254(5)
H(O111) .045(3) .349(2) .233(5)
H(O122) .086(3) .051(2) .294(5)
H(O92) .746(3) 1.024(2) .333(5)
H(O112) .160(3) .342(2) .335(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru Cl 2.3742(5)
Ru N(1) 2.098(2)
Ru N(2) 2.096(2)
Ru N(3) 2.106(2)
Ru N(4) 2.118(2)
Ru N(5) 2.113(2)
S(1) O(1) 1.475(2)
S(1) O(2) 1.478(2)
S(1) O(3) 1.465(2)
S(1) O(4) 1.466(2)
S(2) O(5) 1.467(2)
S(2) O(6) 1.468(2)
S(2) O(7) 1.464(2)
S(2) O(8) 1.458(2)
