#------------------------------------------------------------------------------
#$Date: 2018-02-01 18:34:18 +0200 (Thu, 01 Feb 2018) $
#$Revision: 206033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/10/2001015.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_2001015
loop_
_publ_author_name
'Simpson, S. J.'
_publ_section_title
;(η⁵-Cyclopentadienyl)(thiocyanato-N)bis(triphenylphosphine)ruthenium
 dichloromethane solvate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              544
_journal_page_last               545
_journal_paper_doi               10.1107/S010827019101106X
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C42 H35 N1 P2 Ru1 S1,C1 H2 Cl2'
_chemical_formula_sum            'C43 H37 Cl2 N P2 Ru S'
_chemical_formula_weight         833.7
_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_Hall           'P -2bc 2a'
_space_group_name_H-M_alt        'P 21 n b'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.887(2)
_cell_length_b                   20.495(4)
_cell_length_c                   20.780(4)
_cell_volume                     3784.8(13)
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71073
_exptl_absorpt_coefficient_mu    0.716
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_F_000             1704
_cod_data_source_file            he0034.cif
_cod_data_source_block           he0034a
_cod_depositor_comments
;
 Correcting the space group by changing it from 'P n a 21' to 'P 21 n b'
 after consulting the original publication.

 Antanas Vaitkus,
 2018-02-01
;
_cod_original_cell_volume        3785.0(14)
_cod_original_formula_sum        'C43 H37 Cl2 N1 P2 Ru1 S1'
_cod_database_code               2001015
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 x,y+1/2,-z+1/2
3 x+1/2,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ru(1) .0 .22120(10) .15340(10) .0230(10)
C(1) -.2198(7) .2362(3) .2023(3) .044(2)
C(2) -.1205(7) .2038(3) .2445(3) .039(2)
C(3) -.0814(7) .1421(3) .2170(3) .042(2)
C(4) -.1582(7) .1374(3) .1574(3) .044(2)
C(5) -.2419(8) .1950(4) .1477(3) .048(2)
N(1) -.0267(6) .2896(2) .0811(2) .032(2)
C(6) -.0568(7) .3328(3) .0484(3) .034(2)
S(1) -.0971(3) .39540(10) .00280(10) .0630(10)
C(7) .8557(14) .5455(5) .0904(5) .103(5)
Cl(1) .7154(3) .57670(10) .13400(10) .0800(10)
Cl(2) 1.0381(3) .56940(10) .1182(2) .1050(10)
P(1) .1789(2) .16090(10) .09800(10) .0220(10)
C(11) .2794(6) .1045(3) .1511(3) .026(2)
C(12) .4178(6) .1212(3) .1786(3) .029(2)
C(13) .4854(9) .0809(3) .2242(3) .040(2)
C(14) .4144(7) .0251(3) .2445(3) .040(2)
C(15) .2749(8) .0084(3) .2183(3) .042(2)
C(16) .2089(7) .0469(3) .1723(3) .033(2)
C(21) .3258(6) .1962(3) .0465(3) .026(2)
C(22) .2937(8) .2533(3) .0136(3) .042(2)
C(23) .3932(10) .2779(4) -.0315(4) .063(3)
C(24) .5277(9) .2479(4) -.0433(3) .052(3)
C(25) .5607(7) .1904(4) -.0117(3) .045(2)
C(26) .4613(6) .1643(3) .0325(3) .037(2)
C(31) .1012(6) .1062(3) .0354(3) .026(2)
C(32) -.0228(7) .1260(3) -.0003(3) .031(2)
C(33) -.0678(7) .0900(3) -.0534(3) .042(2)
C(34) .0079(9) .0345(3) -.0711(3) .042(2)
C(35) .1288(7) .0137(3) -.0354(3) .042(2)
C(36) .1771(8) .0494(3) .0176(3) .039(2)
P(2) .1584(2) .29560(10) .20350(10) .0240(10)
C(41) .0359(6) .3542(3) .2457(3) .028(2)
C(42) -.0748(7) .3882(3) .2123(3) .040(2)
C(43) -.1753(8) .4295(3) .2434(4) .050(2)
C(44) -.1700(9) .4367(4) .3094(4) .055(3)
C(45) -.0620(9) .4022(4) .3431(3) .053(2)
C(46) .0406(7) .3620(3) .3128(3) .042(2)
C(51) .2846(7) .3469(3) .1550(3) .029(2)
C(52) .2445(8) .4070(3) .1299(3) .039(2)
C(53) .3468(8) .4429(3) .0932(3) .046(2)
C(54) .4874(10) .4189(3) .0807(3) .047(2)
C(55) .5294(7) .3591(3) .1052(3) .048(2)
C(56) .4302(7) .3234(3) .1421(3) .040(2)
C(61) .2855(7) .2679(3) .2670(3) .032(2)
C(62) .3997(7) .3083(3) .2906(3) .043(2)
C(63) .4930(13) .2863(3) .3403(3) .051(2)
C(64) .4721(8) .2248(4) .3665(3) .051(3)
C(65) .3590(8) .1860(3) .3445(3) .046(2)
C(66) .2669(7) .2063(3) .2941(3) .036(2)
H(1A) -.2636 .2785 .2087 ?
H(2A) -.0875 .2200 .2855 ?
H(3A) -.0137 .1104 .2349 ?
H(4A) -.1540 .1009 .1285 ?
H(5A) -.3036 .2047 .1109 ?
H(7A) .8438 .5587 .0464 ?
H(7B) .8490 .4987 .0920 ?
H(12A) .4647 .1614 .1660 ?
H(13A) .5826 .0919 .2412 ?
H(14A) .4594 -.0027 .2763 ?
H(15A) .2242 -.0303 .2329 ?
H(16A) .1140 .0344 .1540 ?
H(22A) .2004 .2754 .0219 ?
H(23A) .3685 .3170 -.0546 ?
H(24A) .5982 .2662 -.0733 ?
H(25A) .6540 .1685 -.0202 ?
H(26A) .4835 .1238 .0535 ?
H(32A) -.0760 .1648 .0119 ?
H(33A) -.0531 .1040 -.0782 ?
H(34A) -.0226 .0098 -.1081 ?
H(35A) .1800 -.0258 -.0471 ?
H(36A) .2632 .0350 .0416 ?
H(42A) -.0794 .3838 .1663 ?
H(43A) -.2498 .4526 .2188 ?
H(44A) -.2396 .4649 .3312 ?
H(45A) -.0592 .4059 .3892 ?
H(46A) .1163 .3397 .3374 ?
H(52A) .1459 .4240 .1384 ?
H(53A) .3170 .4844 .0759 ?
H(54A) .5570 .4438 .0553 ?
H(55A) .6281 .3423 .0964 ?
H(56A) .4604 .2819 .1592 ?
H(62A) .4121 .3513 .2731 ?
H(63A) .5730 .3137 .3555 ?
H(64A) .5377 .2096 .4000 ?
H(65A) .3412 .1445 .3644 ?
H(66A) .1904 .1780 .2772 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru(1) C(1) 2.224(7)
Ru(1) C(3) 2.213(7)
Ru(1) C(5) 2.219(7)
Ru(1) P(1) 2.3180(10)
C(1) C(2) 1.410(9)
C(2) C(3) 1.429(9)
C(4) C(5) 1.410(10)
C(6) S(1) 1.634(6)
C(7) Cl(2) 1.789(12)
P(1) C(21) 1.838(6)
C(11) C(12) 1.399(8)
C(12) C(13) 1.393(8)
C(14) C(15) 1.397(9)
C(21) C(22) 1.385(9)
C(22) C(23) 1.384(11)
C(24) C(25) 1.382(11)
C(31) C(32) 1.389(8)
C(32) C(33) 1.386(8)
C(34) C(35) 1.372(10)
P(2) C(41) 1.843(5)
P(2) C(61) 1.827(6)
C(41) C(46) 1.403(8)
C(43) C(44) 1.380(11)
C(45) C(46) 1.382(10)
C(51) C(56) 1.406(9)
C(53) C(54) 1.368(11)
C(55) C(56) 1.379(9)
C(61) C(66) 1.392(8)
C(63) C(64) 1.386(10)
C(65) C(66) 1.393(9)
Ru(1) C(2) 2.205(6)
Ru(1) C(4) 2.221(7)
Ru(1) N(1) 2.070(4)
Ru(1) P(2) 2.323(2)
C(1) C(5) 1.429(10)
C(3) C(4) 1.418(9)
N(1) C(6) 1.146(7)
C(7) Cl(1) 1.669(11)
P(1) C(11) 1.831(5)
P(1) C(31) 1.851(5)
C(11) C(16) 1.406(8)
C(13) C(14) 1.373(9)
C(15) C(16) 1.372(9)
C(21) C(26) 1.400(8)
C(23) C(24) 1.367(12)
C(25) C(26) 1.381(9)
C(31) C(36) 1.397(8)
C(33) C(34) 1.373(9)
C(35) C(36) 1.390(9)
P(2) C(51) 1.838(6)
C(41) C(42) 1.393(8)
C(42) C(43) 1.390(10)
C(44) C(45) 1.383(11)
C(51) C(52) 1.383(8)
C(52) C(53) 1.397(10)
C(54) C(55) 1.378(10)
C(61) C(62) 1.400(9)
C(62) C(63) 1.399(11)
C(64) C(65) 1.361(10)
