#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/52/2005285.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_2005285
loop_
_publ_author_name
'Bianchini, C.'
'Masi, D.'
'Peruzzini, M.'
'Romerosa, A.'
'Zanobini, F.'
_publ_section_title
;anti,mer-[Bis(2-diphenylphosphinoethyl)(n-propyl)amine-N,P,P'](phenylethynyl)[(Z)-1-p-tolyl-4-phenyl-η³-but-1-en-3-ynyl]ruthenium(II)
 Chloroform Solvate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1973
_journal_page_last               1976
_journal_paper_doi               10.1107/S0108270196002776
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac
'[Ru (C8 H5)(C17 H13)(C31 H35 N P2)] , C H Cl3'
_chemical_formula_sum            'C57 H54 Cl3 N P2 Ru'
_chemical_formula_weight         1022.37
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Cromer & Waber (1974)'
_cell_angle_alpha                90
_cell_angle_beta                 92.00(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.987(2)
_cell_length_b                   24.929(2)
_cell_length_c                   15.472(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      17
_cell_measurement_theta_min      12
_cell_volume                     5006.1(11)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'local software'
_computing_molecular_graphics    'ZORTEP (Zsolnai & Pritzkow, 1994)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7222
_diffrn_reflns_theta_max         22.99
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.675
_exptl_absorpt_correction_type   'refined from \DF (Walker & Stuart, 1983)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_density_method    none
_exptl_crystal_description       'small prism'
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.280
_refine_diff_density_min         -1.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.017
_refine_ls_number_parameters     257
_refine_ls_number_reflns         6892
_refine_ls_R_factor_obs          0.0625
_refine_ls_shift/esd_max         0.531
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
w = 1/[\s^2^(F~o~)^2^ + (0.0649P)^2^ + 36.1124P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_obs         0.1516
_reflns_number_observed          4519
_reflns_number_total             6930
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            na1221.cif
_cod_data_source_block           na1221a
_cod_original_cell_volume        5006(1)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C57 H54 Cl3 N1 P2 Ru1'
_cod_database_code               2005285
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-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) .3016(1) .1269(1) .5774(1) .031(1)
P(1) .4747(1) .1246(1) .5454(1) .035(1)
P(2) .1265(2) .1126(1) .5831(1) .036(1)
N(1) .2858(4) .0824(2) .4498(4) .035(1)
C(1) .4791(6) .0806(3) .4498(5) .047(2)
C(2) .3801(6) .0482(3) .4411(5) .043(2)
C(3) .0992(6) .0775(3) .4804(5) .044(2)
C(4) .1943(6) .0469(3) .4518(5) .044(2)
C(5) .2762(6) .1205(3) .3749(5) .041(2)
C(6) .2727(8) .0979(4) .2858(5) .063(3)
C(7) .254(1) .1402(5) .2200(8) .101(4)
C(8) .3154(5) .0534(3) .6281(5) .035(2)
C(9) .3182(6) .0078(3) .6550(5) .041(2)
C(10) .3168(5) .1784(3) .6804(5) .037(2)
C(11) .3334(6) .1904(3) .7649(5) .043(2)
C(12) .2987(6) .2130(3) .6101(5) .039(2)
C(13) .2790(6) .2192(3) .5317(5) .043(2)
C(14) .3995(9) .0447(5) 1.0525(7) .089(3)
C(2,1) .5483(4) .2263(2) .5784(3) .053(2)
C(3,1) .5935(5) .2754(2) .5606(3) .064(3)
C(4,1) .6291(5) .2857(2) .4786(4) .067(3)
C(5,1) .6196(5) .2469(2) .4143(3) .073(3)
C(6,1) .5745(4) .1977(2) .4321(3) .053(2)
C(1,1) .5388(4) .1874(2) .5141(3) .040(2)
C(2,2) .5433(3) .0841(2) .7052(3) .048(2)
C(3,2) .6167(4) .0659(2) .7658(3) .060(2)
C(4,2) .7192(4) .0618(2) .7439(3) .060(2)
C(5,2) .7484(3) .0757(2) .6613(3) .053(2)
C(6,2) .6750(4) .0939(2) .6007(3) .047(2)
C(1,2) .5725(3) .0981(2) .6226(3) .038(2)
C(2,3) .0458(3) .2097(2) .6368(3) .049(2)
C(3,3) -.0300(4) .2487(2) .6443(3) .061(2)
C(4,3) -0.1230(4) .2437(2) .5979(4) .061(2)
C(5,3) -0.1404(3) .1997(2) .5440(4) .062(2)
C(6,3) -.0646(4) .1608(2) .5366(3) .052(2)
C(1,3) .0285(3) .1658(2) .5830(3) .039(2)
C(2,4) .0566(5) .0156(2) .6539(3) .057(2)
C(3,4) .0184(5) -.0157(2) .7198(4) .071(3)
C(4,4) -.0015(5) .0073(3) .7993(3) .076(3)
C(5,4) .0166(5) .0616(3) .8129(3) .089(3)
C(6,4) .0548(5) .0930(2) .7469(4) .067(3)
C(1,4) .0748(4) .0699(2) .6674(3) .041(2)
C(2,5) .2453(4) -.0835(2) .6615(3) .062(2)
C(3,5) .2433(5) -0.1345(2) .6979(4) .080(3)
C(4,5) .3142(5) -0.1482(2) .7636(4) .080(3)
C(5,5) .3870(5) -0.1109(2) .7929(4) .077(3)
C(6,5) .3890(4) -.0600(2) .7565(4) .057(2)
C(1,5) .3181(4) -.0463(2) .6908(3) .043(2)
C(2,6) .3194(4) .0989(2) .8305(3) .054(2)
C(3,6) .3364(5) .0643(2) .9000(4) .063(3)
C(4,6) .3819(5) .0833(2) .9766(3) .060(2)
C(5,6) .4103(4) .1369(2) .9838(3) .060(2)
C(6,6) .3933(4) .1715(2) .9143(3) .055(2)
C(1,6) .3478(4) .1525(2) .8376(3) .039(2)
C(2,7) .3361(3) .2696(2) .4060(3) .050(2)
C(3,7) .3157(4) .2947(2) .3270(3) .062(2)
C(4,7) .2153(4) .2972(2) .2931(3) .061(2)
C(5,7) .1353(3) .2747(3) .3382(3) .066(3)
C(6,7) .1557(3) .2496(2) .4172(3) .054(2)
C(1,7) .2561(4) .2471(2) .4511(3) .041(2)
C(1S) .809(1) .0807(6) .0547(9) .107(4)
Cl(1) .8585(4) .0256(2) .0004(3) .143(2)
Cl(2) .9030(4) .1286(2) .0741(4) .172(2)
Cl(3) .7059(3) .1083(2) -.0055(3) .124(1)
H(1A) .4873(6) .1021(3) .3983(5) .050(7)
H(1B) .5376(6) .0565(3) .4558(5) .050(7)
H(2A) .3770(6) .0307(3) .3851(5) .050(7)
H(2B) .3808(6) .0206(3) .4852(5) .050(7)
H(3A) .0427(6) .0527(3) .4872(5) .050(7)
H(3B) .0786(6) .1034(3) .4362(5) .050(7)
H(4A) .2083(6) .0174(3) .4915(5) .050(7)
H(4B) .1806(6) .0319(3) .3947(5) .050(7)
H(5A) .2141(6) .1414(3) .3816(5) .050(7)
H(5B) .3339(6) .1452(3) .3793(5) .050(7)
H(6A) .3376(8) .0802(4) .2750(5) .050(7)
H(6B) .2184(8) .0712(4) .2808(5) .050(7)
H(7A) .251(6) .1244(7) .1634(9) .13(2)
H(7B) .308(3) .166(2) .224(4) .13(2)
H(7C) .189(3) .158(2) .230(3) .13(2)
H(11) .3360(6) .2267(3) .7789(5) .050(7)
H(14A) .471(1) .036(3) 1.058(3) .13(2)
H(14B) .360(5) .013(1) 1.042(3) .13(2)
H(14C) .378(6) .061(1) 1.105(1) .13(2)
H(2,1) .5244(4) .2194(2) .6332(3) .063
H(3,1) .5998(7) .3014(3) .6035(4) .077
H(4,1) .6594(7) .3186(2) .4666(5) .081
H(5,1) .6435(7) .2538(3) .3594(3) .087
H(6,1) .5681(6) .1717(3) .3891(4) .064
H(2,2) .4746(3) .0869(2) .7198(3) .058
H(3,2) .5971(5) .0566(4) .8211(3) .072
H(4,2) .7683(5) .0496(3) .7845(4) .072
H(5,2) .8171(3) .0730(3) .6467(5) .063
H(6,2) .6946(5) .1033(3) .5454(3) .057
H(2,3) .1081(3) .2131(2) .6679(3) .059
H(3,3) -.0184(6) .2781(2) .6803(5) .074
H(4,3) -0.1737(5) .2697(3) .6029(6) .073
H(5,3) -0.2027(4) .1964(3) .5130(5) .074
H(6,3) -.0762(5) .1314(2) .5005(5) .062
H(2,4) .0700(5) .0002(2) .6007(3) .069
H(3,4) .0063(7) -.0521(2) .7108(6) .085
H(4,4) -.0271(7) -.0137(3) .8435(4) .092
H(5,4) .0033(8) .0770(4) .8661(4) .107
H(6,4) .0670(7) .1293(2) .7560(5) .081
H(2,5) .1979(4) -.0744(2) .6175(3) .074
H(3,5) .1946(6) -0.1594(3) .6782(6) .096
H(4,5) .3129(7) -0.1823(2) .7879(6) .096
H(5,5) .4344(6) -0.1201(3) .8369(5) .093
H(6,5) .4377(5) -.0351(3) .7761(5) .068
H(2,6) .2889(4) .0862(2) .7792(3) .065
H(3,6) .3174(7) .0284(2) .8952(5) .076
H(5,6) .4408(6) .1497(3) 1.0351(3) .072
H(6,6) .4123(6) .2074(2) .9191(5) .066
H(2,7) .4033(3) .2679(2) .4287(3) .06
H(3,7) .3692(5) .3097(3) .2968(5) .074
H(4,7) .2016(6) .3140(3) .2402(4) .074
H(5,7) .0681(4) .2763(4) .3155(5) .079
H(6,7) .1022(4) .2345(3) .4474(4) .064
H(1S) .7853(6) .0691(3) .1078(5) .05
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
C(8) Ru(1) C(10) 105.3(3) yes
C(8) Ru(1) C(12) 143.5(3) yes
C(10) Ru(1) C(12) 38.2(3) yes
C(8) Ru(1) N(1) 84.1(2) yes
C(10) Ru(1) N(1) 170.4(3) yes
C(12) Ru(1) N(1) 132.3(3) yes
C(8) Ru(1) P(2) 85.3(2) yes
C(10) Ru(1) P(2) 97.8(2) yes
C(12) Ru(1) P(2) 96.7(2) yes
N(1) Ru(1) P(2) 84.2(2) yes
C(8) Ru(1) P(1) 89.2(2) yes
C(10) Ru(1) P(1) 96.5(2) yes
C(12) Ru(1) P(1) 95.6(2) yes
N(1) Ru(1) P(1) 82.0(2) yes
P(2) Ru(1) P(1) 165.61(7) yes
C(8) Ru(1) C(13) 173.6(3) yes
C(10) Ru(1) C(13) 68.8(3) yes
C(12) Ru(1) C(13) 30.6(3) yes
N(1) Ru(1) C(13) 101.8(2) yes
P(2) Ru(1) C(13) 92.7(2) yes
P(1) Ru(1) C(13) 94.0(2) yes
C(9) C(8) Ru(1) 175.5(7) yes
C(8) C(9) C(1,5) 177.1(8) yes
C(11) C(10) C(12) 129.2(8) yes
C(11) C(10) Ru(1) 153.9(6) yes
C(12) C(10) Ru(1) 76.9(4) yes
C(13) C(12) C(10) 149.3(8) yes
C(13) C(12) Ru(1) 84.4(5) yes
C(10) C(12) Ru(1) 64.9(4) yes
C(12) C(13) Ru(1) 64.9(5) yes
C(1,2) P(1) C(1) 105.5(3) no
C(1,2) P(1) C(1,1) 99.7(3) no
C(1) P(1) C(1,1) 105.5(3) no
C(1,2) P(1) Ru(1) 121.6(2) no
C(1) P(1) Ru(1) 104.1(3) no
C(1,1) P(1) Ru(1) 118.9(2) no
C(1,4) P(2) C(1,3) 98.6(3) no
C(1,4) P(2) C(3) 106.0(3) no
C(1,3) P(2) C(3) 103.3(3) no
C(1,4) P(2) Ru(1) 120.3(2) no
C(1,3) P(2) Ru(1) 125.0(2) no
C(3) P(2) Ru(1) 101.6(2) no
C(4) N(1) C(5) 110.4(6) no
C(4) N(1) C(2) 108.6(6) no
C(5) N(1) C(2) 109.6(6) no
C(4) N(1) Ru(1) 108.8(4) no
C(5) N(1) Ru(1) 111.5(4) no
C(2) N(1) Ru(1) 107.8(4) no
C(2) C(1) P(1) 109.7(5) no
N(1) C(2) C(1) 112.4(6) no
C(4) C(3) P(2) 110.7(5) no
N(1) C(4) C(3) 111.3(6) no
C(6) C(5) N(1) 118.4(7) no
C(7) C(6) C(5) 111.5(9) no
C(10) C(11) C(1,6) 127.4(7) no
C(12) C(13) C(1,7) 158.6(8) no
C(1,7) C(13) Ru(1) 136.5(5) 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(5,1) C(4,1) C(3,1) 120.0 no
C(6,1) C(5,1) C(4,1) 120.0 no
C(5,1) C(6,1) C(1,1) 120.0 no
C(6,1) C(1,1) C(2,1) 120.0 no
C(6,1) C(1,1) P(1) 124.3(3) no
C(2,1) C(1,1) P(1) 115.7(3) 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) 121.0(3) no
C(2,2) C(1,2) P(1) 118.9(3) no
C(3,3) C(2,3) C(1,3) 120.0 no
C(4,3) C(3,3) C(2,3) 120.0 no
C(3,3) C(4,3) C(5,3) 120.0 no
C(4,3) C(5,3) C(6,3) 120.0 no
C(1,3) C(6,3) C(5,3) 120.0 no
C(6,3) C(1,3) C(2,3) 120.0 no
C(6,3) C(1,3) P(2) 121.7(3) no
C(2,3) C(1,3) P(2) 118.0(3) no
C(3,4) C(2,4) C(1,4) 120.0 no
C(2,4) C(3,4) C(4,4) 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) 118.4(3) no
C(2,4) C(1,4) P(2) 121.6(3) no
C(3,5) C(2,5) C(1,5) 120.0 no
C(2,5) C(3,5) C(4,5) 120.0 no
C(3,5) C(4,5) C(5,5) 120.0 no
C(6,5) C(5,5) C(4,5) 120.0 no
C(5,5) C(6,5) C(1,5) 120.0 no
C(6,5) C(1,5) C(2,5) 120.0 no
C(6,5) C(1,5) C(9) 119.8(5) no
C(2,5) C(1,5) C(9) 120.2(5) no
C(3,6) C(2,6) C(1,6) 120.0 no
C(2,6) C(3,6) C(4,6) 120.0 no
C(5,6) C(4,6) C(3,6) 120.0 no
C(5,6) C(4,6) C(14) 120.8(6) no
C(3,6) C(4,6) C(14) 119.2(6) no
C(6,6) C(5,6) C(4,6) 120.0 no
C(5,6) C(6,6) C(1,6) 120.0 no
C(6,6) C(1,6) C(2,6) 120.0 no
C(6,6) C(1,6) C(11) 118.1(5) no
C(2,6) C(1,6) C(11) 121.9(5) no
C(3,7) C(2,7) C(1,7) 120.0 no
C(2,7) C(3,7) C(4,7) 120.0 no
C(5,7) C(4,7) C(3,7) 120.0 no
C(4,7) C(5,7) C(6,7) 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) C(13) 120.5(4) no
C(2,7) C(1,7) C(13) 119.5(4) no
Cl(2) C(1S) Cl(3) 110.1(8) no
Cl(2) C(1S) Cl(1) 111.1(8) no
Cl(3) C(1S) Cl(1) 110.0(8) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Ru(1) C(8) 1.999(8) yes
Ru(1) C(10) 2.050(8) yes
Ru(1) C(12) 2.205(7) yes
Ru(1) N(1) 2.267(6) yes
Ru(1) P(2) 2.307(2) yes
Ru(1) P(1) 2.319(2) yes
Ru(1) C(13) 2.423(8) yes
C(8) C(9) 1.211(10) yes
C(10) C(11) 1.352(10) yes
C(10) C(12) 1.401(11) yes
C(12) C(13) 1.240(11) yes
P(1) C(1,2) 1.835(4) no
P(1) C(1) 1.843(8) no
P(1) C(1,1) 1.846(4) no
P(2) C(1,4) 1.830(5) no
P(2) C(1,3) 1.837(4) no
P(2) C(3) 1.838(8) no
N(1) C(4) 1.484(9) no
N(1) C(5) 1.499(9) no
N(1) C(2) 1.503(9) no
C(1) C(2) 1.520(11) no
C(3) C(4) 1.530(11) no
C(5) C(6) 1.489(11) no
C(6) C(7) 1.481(14) no
C(9) C(1,5) 1.457(9) no
C(11) C(1,6) 1.475(9) no
C(13) C(1,7) 1.449(9) no
C(14) C(4,6) 1.530(12) 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
C(1S) Cl(2) 1.73(2) no
C(1S) Cl(3) 1.747(14) no
C(1S) Cl(1) 1.74(2) no
