data_2002089
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 142
_journal_page_last 144
loop_
_publ_author_name
'Blake A.J.'
'Fotheringham, J.D.'
'Stephenson, T.A.'
_chemical_formula_moiety 'C54 H58 Cl2 P4 Ru2,C1 H3 N1 O2,F12 P2'
_chemical_formula_sum 'C55 H61 Cl2 F12 N1 O2 P6 Ru2'
_chemical_formula_weight 1454.8
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'I2/c'
_symmetry_space_group_name_Hall ?
_cell_length_a 28.325(6)
_cell_length_b 9.790(5)
_cell_length_c 23.042(6)
_cell_angle_alpha  90
_cell_angle_beta 105.999(6)
_cell_angle_gamma  90
_cell_volume 6142
_cell_formula_units_Z 4
_cell_measurement_reflns_used 15
_cell_measurement_theta_min 3.5
_cell_measurement_theta_max 17.5
_cell_measurement_temperature 293
_exptl_crystal_description 'Needle'
_exptl_crystal_colour 'Yellow'
_exptl_crystal_size_max 0.64
_exptl_crystal_size_mid 0.20
_exptl_crystal_size_min 0.14
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.573
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.799
_exptl_absorpt_correction_type 'none'
_exptl_absorpt_correction_T_min ?
_exptl_absorpt_correction_T_max ?
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Sto\"e Stadi-2'
_diffrn_measurement_method \w
_diffrn_reflns_number '?'
_diffrn_reflns_av_R_equivalents '?'
_diffrn_reflns_theta_max 25.0
_diffrn_reflns_limit_h_min -32
_diffrn_reflns_limit_h_max 33
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 11
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 27
_diffrn_standards_number No
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_decay_% ?
_reflns_number_total 5811
_reflns_number_observed 4031
_reflns_observed_criterion F>6.0\s(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.0611
_refine_ls_wR_factor_obs 0.0753
_refine_ls_goodness_of_fit_obs 1.406
_refine_ls_number_reflns 4031
_refine_ls_number_parameters 167
_refine_ls_hydrogen_treatment 'H atoms in calculated positions'
_refine_ls_weighting_scheme '1/[\s(F)+0.000243F^2^]'
_refine_ls_shift/esd_max 0.10
_refine_diff_density_max 0.98
_refine_diff_density_min -0.64
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'inlaid except for Ru (Cromer & Mann, 1968)'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Ru -.12962(2)   .08718(5) .36020(2)   .0314(3)
Cl -.06788(7) .2604(2)   .37346(9) .0559(12)
P(1) -.07333(6) -.04528(17) .43236(8) .0312(9)
P(2) -.15877(8) .1950(2)   .43426(9) .0523(13)
C(1) -.12595(15) -.0110(5) .2728(2)   .0507(19)
C(2) -.15011(15) -.0992(5) .3027(2)   .0524(19)
C(3) -.19136(15) -.0543(5) .3191(2)   .055(2)
C(4) -.20840(15) .0789(5) .3058(2)   .0517(19)
C(5) -.18424(15) .1671(5) .2759(2)   .053(2)
C(6) -.14301(15) .1222(5) .2595(2)   .052(2)
C(1M) -.0215(2)   .0462(7) .4826(3) .0354(15)
C(111) -.04055(16) -.1669(4) .3971(2)   .0358(15)
C(112) -.01479(16) -.1116(4) .3591(2)   .0442(17)
C(113) .01443(16) -.1956(4) .3344(2)   .062(2)
C(114) .01786(16) -.3349(4) .3477(2)   .078(3)
C(115) -.00790(16) -.3902(4) .3857(2)   .077(3)
C(116) -.03712(16) -.3062(4) .4104(2)   .056(2)
C(121) -.10027(17) -.1487(5) .4817(2)   .0375(16)
C(122) -.13601(17) -.2446(5) .4546(2)   .0495(19)
C(123) -.15869(17) -.3222(5) .4900(2)   .060(2)
C(124) -.14559(17) -.3041(5) .5525(2)   .074(3)
C(125) -.10983(17) -.2083(5) .5795(2)   .072(3)
C(126) -.08716(17) -.1306(5) .5441(2)   .054(2)
C(2M) -.1966(4) .0850(10) .4676(4) .076(3)
C(3M) -.1175(3) .2706(10) .4996(4) .077(3)
C(211) -.19950(16) .3378(4) .4026(2)   .0438(17)
C(212) -.18479(16) .4327(4) .3659(2)   .0522(19)
C(213) -.21555(16) .5414(4) .3411(2)   .058(2)
C(214) -.26102(16) .5554(4) .3530(2)   .065(2)
C(215) -.27572(16) .4606(4) .3897(2)   .065(2)
C(216) -.24496(16) .3518(4) .4145(2)   .057(2)
P(3) -.34688(8) -.0715(2)   .30998(12) .0627(15)
F(1) -.3054(2)   -.1508(6) .2902(3) .101(5)
F(2)* -.3613(4) -.2199(12) .3310(6) .089(3)
F(3) -.3183(5) -.0862(13) .3745(4) .238(12)
F(4)* -.3141(4) .0667(11) .3294(6) .077(3)
F(5)* -.3854(6) -.1016(18) .2482(8) .132(5)
F(6)* -.3913(4) .0252(10) .3160(5) .058(3)
F(2')* -.3823(5) -.1966(14) .2905(7) .100(4)
F(4')* -.3271(5) .0658(14) .2906(7) .105(4)
F(5')* -.3646(6) -.0189(17) .2391(7) .121(5)
F(6')* -.3842(5) -.0115(14) .3447(6) .095(4)
N(1) .0000 -.1948(11) .7500 .065(3)
O(1) -.0356(3) -.1323(8) .7217(4) .100(2)
C(1S) .0000 -.3411(17) .7500 .099(5)
H(1) -.0997 -.0255 .2625 ?
H(2) -.1448 -.1815 .3129 ?
H(3) -.2149 -.0952 .3469 ?
H(4) -.2399 .1471 .3304 ?
H(5) -.1949 .3031 .2800 ?
H(6) -.1248 .2168 .2461 ?
H(1M1) -.0349 .1019 .5152 ?
H(1M2) -.0073 .1172 .4556 ?
H(112) -.0175 -.0038 .3488 ?
H(113) .0344 -.1528 .3049 ?
H(114) .0405 -.3999 .3285 ?
H(115) -.0052 -.4980 .3960 ?
H(116) -.0571 -.3490 .4399 ?
H(122) -.1461 -.2586 .4063 ?
H(123) -.1864 -.3964 .4691 ?
H(124) -.1631 -.3643 .5799 ?
H(125) -.0997 -.1942 .6279 ?
H(126) -.0595 -.0564 .5650 ?
H(1M2') -.1774 -.0095 .4823 ?
H(2M2) -.2309 .0635 .4343 ?
H(3M2 -.2038 .1361 .5058 ?
H(1M3) -.0911 .1953 .5227 ?
H(2M3) -.1381 .3072 .5296 ?
H(3M3) -.0985 .3550 .4859 ?
H(212) -.1496 .4219 .3567 ?
H(213) -.2042 .6149 .3126 ?
H(214) -.2848 .6396 .3337 ?
H(215) -.3109 .4713 .3989 ?
H(216) -.2564 .2783 .4429 ?
H(1SA) -.0028 -.3505 .7956 ?
H(1SB) .0257 -.4158 .7424 ?
H(1SC) -.0356 -.3584 .7186 ?