#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004294.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_2004294
loop_
_publ_author_name
'Bianchini, C.'
'Masi, D.'
'Peruzzini, M.'
'Romerosa, A.'
'Zanobini, F.'
_publ_section_title
;mer,trans-[Bis(2-diphenylphosphinoethyl)(n-propyl)amine-N,P,P']dichloro(triphenylphosphine)ruthenium(II)
 0.5-Dichloromethane Solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2514
_journal_page_last               2517
_journal_paper_doi               10.1107/S0108270195007591
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C49 H50 Cl2 N P3 Ru , 0.5C H2 Cl2'
_chemical_formula_sum            'C49.5 H51 Cl3 N P3 Ru'
_chemical_formula_weight         960.30
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_type_scat_source
'IntTabIV and Stewart, Davidson & Simpson (1965) (H atoms)'
_cell_angle_alpha                90
_cell_angle_beta                 92.16(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   44.117(9)
_cell_length_b                   10.650(2)
_cell_length_c                   18.898(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      15
_cell_volume                     8873(3)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       'ω/2θ scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5232
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.817
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_type   'empirical, (DIFABS: Walker & Stuart, 1983)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.672
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.202
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_number_parameters     450
_refine_ls_number_reflns         5232
_refine_ls_R_factor_obs          0.0339
_refine_ls_shift/esd_max         -0.022
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;                    1/[\s^2^(F~o~)^2^+(0.0469P)^2^+41.3217P]
where P = (F~o~^2^+2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.0999
_reflns_number_observed          5231
_reflns_number_total             5232
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1178.cif
_cod_data_source_block           na1178a
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2004294
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
-x,-y,-z
-x,y,1/2-z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+z
1/2-x,1/2-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ru(1) .36670(10) .29270(10) .09660(10) .0250(10)
P(1) .31490(10) .23210(10) .08900(10) .0300(10)
P(2) .41250(10) .37730(10) .05520(10) .0300(10)
P(3) .37150(10) .36470(10) .21210(10) .0270(10)
Cl(1) .34560(10) .49560(10) .06280(10) .0360(10)
Cl(2) .38580(10) .08710(10) .13420(10) .0350(10)
N(1) .36340(10) .2294(4) -.0218(2) .0300(10)
C(1) .30760(10) .2626(5) -.0063(2) .0380(10)
C(2) .33190(10) .1917(5) -.0451(2) .0370(10)
C(3) .40380(10) .3869(5) -.0418(2) .0410(10)
C(4) .37210(10) .3421(5) -.0634(2) .0360(10)
C(5) .38430(10) .1224(5) -.0351(2) .0400(10)
C(6) .38910(10) .0874(6) -0.1123(3) .054(2)
C(7) .4074(2) -.0322(8) -0.1159(4) .088(2)
C(2,1) .26730(10) .0574(3) .0813(2) .0530(10)
C(3,1) .25470(10) -.0613(4) .0724(2) .063(2)
C(4,1) .27330(10) -0.1667(3) .0731(2) .061(2)
C(5,1) .30450(10) -0.1534(2) .0825(2) .055(2)
C(6,1) .31720(10) -.0347(3) .0914(2) .0450(10)
C(1,1) .29860(10) .0708(2) .0907(2) .0350(10)
C(2,2) .27320(10) .4305(3) .1106(2) .0510(10)
C(3,2) .25250(10) .4950(3) .1506(2) .069(2)
C(4,2) .24440(10) .4478(3) .2158(2) .061(2)
C(5,2) .25690(10) .3359(4) .24090(10) .053(2)
C(6,2) .27770(10) .2713(3) .2009(2) .0420(10)
C(1,2) .28580(10) .3186(3) .1358(2) .0340(10)
C(2,3) .45500(10) .1797(3) .0798(2) .0460(10)
C(3,3) .48260(10) .1196(3) .0710(2) .058(2)
C(4,3) .50540(10) .1795(3) .0351(2) .059(2)
C(5,3) .50060(10) .2994(3) .0078(2) .055(2)
C(6,3) .47300(10) .3594(2) .0166(2) .0460(10)
C(1,3) .45020(10) .2996(3) .0526(2) .0370(10)
C(2,4) .44620(10) .5537(3) .1336(2) .0420(10)
C(3,4) .45420(10) .6737(3) .1563(2) .057(2)
C(4,4) .44050(10) .7780(2) .1246(2) .066(2)
C(5,4) .41880(10) .7624(2) .0702(2) .061(2)
C(6,4) .41070(10) .6424(3) .0475(2) .0480(10)
C(1,4) .42440(10) .5380(2) .0792(2) .0360(10)
C(2,5) .42060(10) .4767(3) .2943(2) .0450(10)
C(3,5) .44980(10) .4763(3) .3243(2) .056(2)
C(4,5) .46910(10) .3757(4) .3126(2) .057(2)
C(5,5) .45910(10) .2755(3) .2708(2) .060(2)
C(6,5) .42980(10) .2758(3) .2408(2) .0460(10)
C(1,5) .41060(10) .3764(3) .2525(2) .0320(10)
C(2,6) .35330(10) .3342(2) .3514(2) .0460(10)
C(3,6) .33890(10) .2747(3) .40630(10) .0520(10)
C(4,6) .32560(10) .1578(3) .39530(10) .0480(10)
C(5,6) .32660(10) .1003(2) .3294(2) .0420(10)
C(6,6) .34100(10) .1598(3) .27450(10) .0330(10)
C(1,6) .35440(10) .2767(3) .28550(10) .0300(10)
C(2,7) .37200(10) .6291(3) .2092(2) .0430(10)
C(3,7) .35940(10) .7477(2) .2179(2) .054(2)
C(4,7) .33060(10) .7599(2) .2440(2) .060(2)
C(5,7) .31420(10) .6536(3) .2616(2) .056(2)
C(6,7) .32670(10) .5350(3) .2530(2) .0440(10)
C(1,7) .35560(10) .5228(2) .2268(2) .0340(10)
Cl(1S) .5000 .9410(3) .2500 .1140(10)
CS .5347(4) .9357(18) .2087(8) .096(5)
Cl(2S) .53060(10) .8301(5) .1417(3) .114(2)
H(11) .28760(10) .2331(5) -.0212(2) .053(4)
H(21) .30880(10) .3519(5) -.0161(2) .053(4)
H(12) .32940(10) .1024(5) -.0370(2) .053(4)
H(22) .32910(10) .2067(5) -.0955(2) .053(4)
H(13) .40610(10) .4733(5) -.0570(2) .053(4)
H(23) .41850(10) .3367(5) -.0663(2) .053(4)
H(14) .35770(10) .4091(5) -.0559(2) .053(4)
H(24) .37130(10) .3216(5) -0.1135(2) .053(4)
H(15) .37670(10) .0489(5) -.0113(2) .053(4)
H(25) .40400(10) .1423(5) -.0131(2) .053(4)
H(16) .36960(10) .0757(6) -0.1368(3) .053(4)
H(26) .39970(10) .1548(6) -0.1355(3) .053(4)
H(17) .4103(8) -.054(4) -0.1711(6) .053(4)
H(27) .3961(8) -0.110(3) -.0910(17) .053(4)
H(37) .4293(4) -.017(4) -.0899(16) .053(4)
H(2,1) .25280(10) .1397(4) .0808(3) .063(5)
H(3,1) .23030(10) -.0717(5) .0650(3) .076(4)
H(4,1) .26340(10) -0.2594(3) .0662(3) .076(4)
H(5,1) .31900(10) -0.2537(3) .0830(3) .076(4)
H(6,1) .34150(10) -.0242(4) .0988(3) .063(5)
H(2,2) .27960(10) .4674(5) .0597(2) .063(5)
H(3,2) .24270(10) .5824(4) .1310(3) .076(4)
H(4,2) .22820(10) .4982(5) .2470(3) .076(4)
H(5,2) .25060(10) .2990(5) .2918(2) .076(4)
H(6,2) .28740(10) .1840(3) .2206(2) .063(5)
H(2,3) .43720(10) .1329(4) .1079(3) .063(5)
H(3,3) .48630(10) .0260(3) .0923(3) .076(4)
H(4,3) .52690(10) .1326(5) .0282(3) .076(4)
H(5,3) .51840(10) .3461(5) -.0202(3) .076(4)
H(6,3) .46930(10) .4531(3) -.0047(3) .063(5)
H(2,4) .45690(10) .4722(4) .1583(2) .063(5)
H(3,4) .47120(10) .6859(5) .1988(2) .076(4)
H(4,4) .44680(10) .8717(3) .1424(3) .076(4)
H(5,4) .40810(10) .8438(3) .0455(3) .076(4)
H(6,4) .39370(10) .6302(5) .0050(2) .063(5)
H(2,5) .40560(10) .5553(3) .3035(2) .063(5)
H(3,5) .45770(10) .5546(4) .3569(3) .076(4)
H(4,5) .49190(10) .3754(5) .3360(3) .076(4)
H(5,5) .47410(10) .1969(4) .2617(3) .076(4)
H(6,5) .42200(10) .1976(3) .2082(3) .063(5)
H(2,6) .36380(10) .4254(3) .3600(2) .063(5)
H(3,6) .33810(10) .3195(4) .4577(2) .076(4)
H(4,6) .31430(10) .1113(4) .4381(2) .076(4)
H(5,6) .31620(10) .0090(3) .3208(2) .076(4)
H(6,6) .34190(10) .1149(4) .2230(2) .063(5)
H(2,7) .39450(10) .6196(4) .1888(3) .063(5)
H(3,7) .37220(10) .8307(3) .2041(3) .076(4)
H(4,7) .32080(10) .8524(3) .2508(3) .076(4)
H(5,7) .29170(10) .6631(5) .2821(3) .076(4)
H(6,7) .31390(10) .4520(3) .2667(3) .063(5)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
P(3) Ru(1) N(1) . 176.91(10) yes
P(3) Ru(1) P(2) . 97.87(5) yes
N(1) Ru(1) P(2) . 79.45(9) yes
P(3) Ru(1) P(1) . 101.55(5) yes
N(1) Ru(1) P(1) . 80.69(10) yes
P(2) Ru(1) P(1) . 155.97(4) yes
P(3) Ru(1) Cl(1) . 88.51(4) yes
N(1) Ru(1) Cl(1) . 89.69(10) yes
P(2) Ru(1) Cl(1) . 84.18(4) yes
P(1) Ru(1) Cl(1) . 82.33(4) yes
P(3) Ru(1) Cl(2) . 90.30(4) yes
N(1) Ru(1) Cl(2) . 91.61(10) yes
P(2) Ru(1) Cl(2) . 98.56(4) yes
P(1) Ru(1) Cl(2) . 95.37(4) yes
Cl(1) Ru(1) Cl(2) . 177.14(4) yes
C(4) N(1) C(5) . 110.6(4) yes
C(4) N(1) C(2) . 108.4(3) yes
C(5) N(1) C(2) . 108.6(4) yes
C(4) N(1) Ru(1) . 105.3(3) yes
C(5) N(1) Ru(1) . 111.4(3) yes
C(2) N(1) Ru(1) . 112.5(3) yes
C(2) C(1) P(1) . 106.4(3) yes
N(1) C(2) C(1) . 112.8(4) yes
C(4) C(3) P(2) . 113.6(3) yes
N(1) C(4) C(3) . 111.3(4) yes
N(1) C(5) C(6) . 117.1(4) yes
C(7) C(6) C(5) . 110.1(5) yes
C(1,2) P(1) C(1) . 106.3(2) no
C(1,2) P(1) C(1,1) . 100.2(5) no
C(1) P(1) C(1,1) . 97.2(5) no
C(1,2) P(1) Ru(1) . 121.60(12) no
C(1) P(1) Ru(1) . 98.2(2) no
C(1,1) P(1) Ru(1) . 128.4(6) no
C(1,4) P(2) C(1,3) . 99.9(2) no
C(1,4) P(2) C(3) . 103.7(2) no
C(1,3) P(2) C(3) . 98.6(2) no
C(1,4) P(2) Ru(1) . 120.70(12) no
C(1,3) P(2) Ru(1) . 127.82(11) no
C(3) P(2) Ru(1) . 101.6(2) no
C(1,7) P(3) C(1,6) . 100.32(14) no
C(1,7) P(3) C(1,5) . 103.15(14) no
C(1,6) P(3) C(1,5) . 97.1(2) no
C(1,7) P(3) Ru(1) . 114.98(12) no
C(1,6) P(3) Ru(1) . 120.76(10) no
C(1,5) P(3) Ru(1) . 117.33(11) no
C(3,1) C(2,1) C(1,1) . 120.0 no
C(2,1) C(3,1) C(4,1) . 120.0 no
C(3,1) C(4,1) C(5,1) . 120.0 no
C(4,1) C(5,1) C(6,1) . 120.0 no
C(1,1) C(6,1) C(5,1) . 120.0 no
C(6,1) C(1,1) C(2,1) . 120.0 no
C(6,1) C(1,1) P(1) . 121.1(2) no
C(2,1) C(1,1) P(1) . 118.3(2) no
C(3,2) C(2,2) C(1,2) . 120.0 no
C(2,2) C(3,2) C(4,2) . 120.0 no
C(5,2) C(4,2) C(3,2) . 120.0 no
C(4,2) C(5,2) C(6,2) . 120.0 no
C(1,2) C(6,2) C(5,2) . 120.0 no
C(6,2) C(1,2) C(2,2) . 120.0 no
C(6,2) C(1,2) P(1) . 117.0(2) no
C(2,2) C(1,2) P(1) . 122.9(2) no
C(3,3) C(2,3) C(1,3) . 120.0 no
C(2,3) C(3,3) C(4,3) . 120.0 no
C(3,3) C(4,3) C(5,3) . 120.0 no
C(6,3) C(5,3) C(4,3) . 120.0 no
C(5,3) C(6,3) C(1,3) . 120.0 no
C(6,3) C(1,3) P(2) . 118.3(2) no
C(2,3) C(1,3) P(2) . 121.5(2) no
C(3,4) C(2,4) C(1,4) . 120.0 no
C(4,4) C(3,4) C(2,4) . 120.0 no
C(3,4) C(4,4) C(5,4) . 120.0 no
C(4,4) C(5,4) C(6,4) . 120.0 no
C(1,4) C(6,4) C(5,4) . 120.0 no
C(6,4) C(1,4) C(2,4) . 120.0 no
C(6,4) C(1,4) P(2) . 121.4(2) no
C(2,4) C(1,4) P(2) . 118.4(2) no
C(3,5) C(2,5) C(1,5) . 120.0 no
C(4,5) C(3,5) C(2,5) . 120.0 no
C(5,5) C(4,5) C(3,5) . 120.0 no
C(4,5) C(5,5) C(6,5) . 120.0 no
C(1,5) C(6,5) C(5,5) . 120.0 no
C(6,5) C(1,5) C(2,5) . 120.0 no
C(6,5) C(1,5) P(3) . 116.3(2) no
C(2,5) C(1,5) P(3) . 123.6(2) no
C(3,6) C(2,6) C(1,6) . 120.0 no
C(4,6) C(3,6) C(2,6) . 120.0 no
C(3,6) C(4,6) C(5,6) . 120.0 no
C(4,6) C(5,6) C(6,6) . 120.0 no
C(1,6) C(6,6) C(5,6) . 120.0 no
C(6,6) C(1,6) C(2,6) . 120.0 no
C(6,6) C(1,6) P(3) . 121.5(2) no
C(2,6) C(1,6) P(3) . 118.4(2) no
C(3,7) C(2,7) C(1,7) . 120.0 no
C(4,7) C(3,7) C(2,7) . 120.0 no
C(3,7) C(4,7) C(5,7) . 120.0 no
C(6,7) C(5,7) C(4,7) . 120.0 no
C(1,7) C(6,7) C(5,7) . 120.0 no
C(6,7) C(1,7) C(2,7) . 120.0 no
C(6,7) C(1,7) P(3) . 119.8(2) no
C(2,7) C(1,7) P(3) . 120.1(2) no
CSOL Cl(1S) CSOL1 4_655 176.3(13) no
Cl(2S) CSOL Cl(1S) . 106.6(10) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) P(1) . 2.3750(10) yes
Ru(1) P(2) . 2.3710(10) yes
Ru(1) P(3) . 2.3150(10) yes
Ru(1) Cl(1) . 2.4300(10) yes
Ru(1) Cl(2) . 2.4410(10) yes
Ru(1) N(1) . 2.337(4) yes
P(1) C(1) . 1.848(5) yes
P(2) C(3) . 1.861(5) yes
C(1) C(2) . 1.520(7) yes
C(3) C(4) . 1.522(7) yes
C(5) C(6) . 1.527(7) yes
C(6) C(7) . 1.511(9) yes
N(1) C(2) . 1.499(6) yes
N(1) C(4) . 1.493(6) yes
N(1) C(5) . 1.494(6) yes
P(1) C(1,2) . 1.834(2) no
P(1) C(1,1) . 1.863(3) no
P(2) C(1,4) . 1.842(3) no
P(2) C(1,3) . 1.861(2) no
P(3) C(1,7) . 1.849(2) no
P(3) C(1,6) . 1.858(2) no
P(3) C(1,5) . 1.863(2) no
C(2,1) C(3,1) . 1.39 no
C(2,1) C(1,1) . 1.39 no
C(3,1) C(4,1) . 1.39 no
C(4,1) C(5,1) . 1.39 no
C(5,1) C(6,1) . 1.39 no
C(6,1) C(1,1) . 1.39 no
C(2,2) C(3,2) . 1.39 no
C(2,2) C(1,2) . 1.39 no
C(3,2) C(4,2) . 1.39 no
C(4,2) C(5,2) . 1.39 no
C(5,2) C(6,2) . 1.39 no
C(6,2) C(1,2) . 1.39 no
C(2,3) C(3,3) . 1.39 no
C(2,3) C(1,3) . 1.39 no
C(3,3) C(4,3) . 1.39 no
C(4,3) C(5,3) . 1.39 no
C(5,3) C(6,3) . 1.39 no
C(6,3) C(1,3) . 1.39 no
C(2,4) C(3,4) . 1.39 no
C(2,4) C(1,4) . 1.39 no
C(3,4) C(4,4) . 1.39 no
C(4,4) C(5,4) . 1.39 no
C(5,4) C(6,4) . 1.39 no
C(6,4) C(1,4) . 1.39 no
C(2,5) C(3,5) . 1.39 no
C(2,5) C(1,5) . 1.39 no
C(3,5) C(4,5) . 1.39 no
C(4,5) C(5,5) . 1.39 no
C(5,5) C(6,5) . 1.39 no
C(6,5) C(1,5) . 1.39 no
C(2,6) C(3,6) . 1.39 no
C(2,6) C(1,6) . 1.39 no
C(3,6) C(4,6) . 1.39 no
C(4,6) C(5,6) . 1.39 no
C(5,6) C(6,6) . 1.39 no
C(6,6) C(1,6) . 1.39 no
C(2,7) C(3,7) . 1.39 no
C(2,7) C(1,7) . 1.39 no
C(3,7) C(4,7) . 1.39 no
C(4,7) C(5,7) . 1.39 no
C(5,7) C(6,7) . 1.39 no
C(6,7) C(1,7) . 1.39 no
Cl(1S) CSOL . 1.74(2) no
Cl(1S) CSOL 4_655 1.74(2) no
CSOL Cl(2S) . 1.70(2) no
