#------------------------------------------------------------------------------
#$Date: 2018-01-28 07:04:53 +0200 (Sun, 28 Jan 2018) $
#$Revision: 205828 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/20/2002089.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_2002089
loop_
_publ_author_name
'Blake, A. J.'
'Fotheringham, J. D.'
'Stephenson, T. A.'
_publ_section_title
'[{(η⁶-C₆H₆)(PMe₂Ph)RuCl}₂(μ-Ph₂PCH₂CH₂PPh₂)]²⁺.2PF₆^{-^}.CH₃NO₂'
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              142
_journal_page_last               144
_journal_paper_doi               10.1107/S0108270192008163
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C54 H58 Cl2 P4 Ru2,C1 H3 N1 O2,F12 P2'
_chemical_formula_sum            'C55 H61 Cl2 F12 N O2 P6 Ru2'
_chemical_formula_weight         1454.8
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-I 2yc'
_space_group_name_H-M_alt        'I 1 2/c 1'
_atom_type_scat_source           'inlaid except for Ru (Cromer & Mann, 1968)'
_cell_angle_alpha                90
_cell_angle_beta                 105.999(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   28.325(6)
_cell_length_b                   9.790(5)
_cell_length_c                   23.042(6)
_cell_measurement_reflns_used    15
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.5
_cell_measurement_theta_min      3.5
_cell_volume                     6142(4)
_diffrn_measurement_device       'Stoë Stadi-2'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_theta_max         25.0
_diffrn_standards_number         No
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.64
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.98
_refine_diff_density_min         -0.64
_refine_ls_goodness_of_fit_obs   1.406
_refine_ls_hydrogen_treatment    'H atoms in calculated positions'
_refine_ls_number_parameters     167
_refine_ls_number_reflns         4031
_refine_ls_R_factor_obs          0.0611
_refine_ls_shift/esd_max         0.10
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ(F)+0.000243F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0753
_reflns_number_observed          4031
_reflns_number_total             5811
_reflns_observed_criterion       F>6.0\s(F)
_cod_data_source_file            ha1003.cif
_cod_data_source_block           ha1003_structure_1_of_1
_cod_depositor_comments
;
 Marking atoms 'F(2)*' and 'F(2')*' as belonging to disorder group 'A',
 disorder sites '1' and '2' respectively with the occupancies of 0.5.
 Marking atoms 'F(4)*' and 'F(4')*' as belonging to disorder group 'B',
 disorder sites '1' and '2' respectively with the occupancies of 0.5.
 Marking atoms 'F(5)*' and 'F(5')*' as belonging to disorder group 'C',
 disorder sites '1' and '2' respectively with the occupancies of 0.5.
 Marking atoms 'F(6)*' and 'F(6')*' as belonging to disorder group 'D',
 disorder sites '1' and '2' respectively with the occupancies of 0.5.
 Marking atoms 'H(1SA)', 'H(1SB)' and 'H(1SC)' as belonging to
 disorder group '-1' with the occupancies of 0.5 denoting disorder around
 a special position.

 Antanas Vaitkus,
 2018-01-28

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s(F)+0.000243F^2^]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s(F)+0.000243F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        6142
_cod_original_sg_symbol_H-M      I2/c
_cod_original_formula_sum        'C55 H61 Cl2 F12 N1 O2 P6 Ru2'
_cod_database_code               2002089
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,y,-z+1/2
3 -x,-y,-z
4 x,-y,z+1/2
5 x+1/2,y+1/2,z+1/2
6 -x+1/2,y+1/2,-z
7 -x+1/2,-y+1/2,-z+1/2
8 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_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_U_iso_or_equiv
Ru -.12962(2) .08718(5) .36020(2) 1 . . .0314(3)
Cl -.06788(7) .2604(2) .37346(9) 1 . . .0559(12)
P(1) -.07333(6) -.04528(17) .43236(8) 1 . . .0312(9)
P(2) -.15877(8) .1950(2) .43426(9) 1 . . .0523(13)
C(1) -.12595(15) -.0110(5) .2728(2) 1 . . .0507(19)
C(2) -.15011(15) -.0992(5) .3027(2) 1 . . .0524(19)
C(3) -.19136(15) -.0543(5) .3191(2) 1 . . .055(2)
C(4) -.20840(15) .0789(5) .3058(2) 1 . . .0517(19)
C(5) -.18424(15) .1671(5) .2759(2) 1 . . .053(2)
C(6) -.14301(15) .1222(5) .2595(2) 1 . . .052(2)
C(1M) -.0215(2) .0462(7) .4826(3) 1 . . .0354(15)
C(111) -.04055(16) -.1669(4) .3971(2) 1 . . .0358(15)
C(112) -.01479(16) -.1116(4) .3591(2) 1 . . .0442(17)
C(113) .01443(16) -.1956(4) .3344(2) 1 . . .062(2)
C(114) .01786(16) -.3349(4) .3477(2) 1 . . .078(3)
C(115) -.00790(16) -.3902(4) .3857(2) 1 . . .077(3)
C(116) -.03712(16) -.3062(4) .4104(2) 1 . . .056(2)
C(121) -.10027(17) -.1487(5) .4817(2) 1 . . .0375(16)
C(122) -.13601(17) -.2446(5) .4546(2) 1 . . .0495(19)
C(123) -.15869(17) -.3222(5) .4900(2) 1 . . .060(2)
C(124) -.14559(17) -.3041(5) .5525(2) 1 . . .074(3)
C(125) -.10983(17) -.2083(5) .5795(2) 1 . . .072(3)
C(126) -.08716(17) -.1306(5) .5441(2) 1 . . .054(2)
C(2M) -.1966(4) .0850(10) .4676(4) 1 . . .076(3)
C(3M) -.1175(3) .2706(10) .4996(4) 1 . . .077(3)
C(211) -.19950(16) .3378(4) .4026(2) 1 . . .0438(17)
C(212) -.18479(16) .4327(4) .3659(2) 1 . . .0522(19)
C(213) -.21555(16) .5414(4) .3411(2) 1 . . .058(2)
C(214) -.26102(16) .5554(4) .3530(2) 1 . . .065(2)
C(215) -.27572(16) .4606(4) .3897(2) 1 . . .065(2)
C(216) -.24496(16) .3518(4) .4145(2) 1 . . .057(2)
P(3) -.34688(8) -.0715(2) .30998(12) 1 . . .0627(15)
F(1) -.3054(2) -.1508(6) .2902(3) 1 . . .101(5)
F(2)* -.3613(4) -.2199(12) .3310(6) 0.5 A 1 .089(3)
F(3) -.3183(5) -.0862(13) .3745(4) 1 . . .238(12)
F(4)* -.3141(4) .0667(11) .3294(6) 0.5 B 1 .077(3)
F(5)* -.3854(6) -.1016(18) .2482(8) 0.5 C 1 .132(5)
F(6)* -.3913(4) .0252(10) .3160(5) 0.5 D 1 .058(3)
F(2')* -.3823(5) -.1966(14) .2905(7) 0.5 A 2 .100(4)
F(4')* -.3271(5) .0658(14) .2906(7) 0.5 B 2 .105(4)
F(5')* -.3646(6) -.0189(17) .2391(7) 0.5 C 2 .121(5)
F(6')* -.3842(5) -.0115(14) .3447(6) 0.5 D 2 .095(4)
N(1) .0000 -.1948(11) .7500 1 . . .065(3)
O(1) -.0356(3) -.1323(8) .7217(4) 1 . . .100(2)
C(1S) .0000 -.3411(17) .7500 1 . . .099(5)
H(1) -.0997 -.0255 .2625 1 . . ?
H(2) -.1448 -.1815 .3129 1 . . ?
H(3) -.2149 -.0952 .3469 1 . . ?
H(4) -.2399 .1471 .3304 1 . . ?
H(5) -.1949 .3031 .2800 1 . . ?
H(6) -.1248 .2168 .2461 1 . . ?
H(1M1) -.0349 .1019 .5152 1 . . ?
H(1M2) -.0073 .1172 .4556 1 . . ?
H(112) -.0175 -.0038 .3488 1 . . ?
H(113) .0344 -.1528 .3049 1 . . ?
H(114) .0405 -.3999 .3285 1 . . ?
H(115) -.0052 -.4980 .3960 1 . . ?
H(116) -.0571 -.3490 .4399 1 . . ?
H(122) -.1461 -.2586 .4063 1 . . ?
H(123) -.1864 -.3964 .4691 1 . . ?
H(124) -.1631 -.3643 .5799 1 . . ?
H(125) -.0997 -.1942 .6279 1 . . ?
H(126) -.0595 -.0564 .5650 1 . . ?
H(1M2') -.1774 -.0095 .4823 1 . . ?
H(2M2) -.2309 .0635 .4343 1 . . ?
H(3M2 -.2038 .1361 .5058 1 . . ?
H(1M3) -.0911 .1953 .5227 1 . . ?
H(2M3) -.1381 .3072 .5296 1 . . ?
H(3M3) -.0985 .3550 .4859 1 . . ?
H(212) -.1496 .4219 .3567 1 . . ?
H(213) -.2042 .6149 .3126 1 . . ?
H(214) -.2848 .6396 .3337 1 . . ?
H(215) -.3109 .4713 .3989 1 . . ?
H(216) -.2564 .2783 .4429 1 . . ?
H(1SA) -.0028 -.3505 .7956 0.5 . -1 ?
H(1SB) .0257 -.4158 .7424 0.5 . -1 ?
H(1SC) -.0356 -.3584 .7186 0.5 . -1 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl Ru P(1) 88.36(7)
Cl Ru P(2) 88.83(7)
P(1) Ru P(2) 92.29(7)
Ru P(1) C(1M) 116.5(2)
Ru P(1) C(111) 111.90(16)
Ru P(1) C(121) 115.15(17)
C(1M) P(1) C(111) 100.4(3)
C(1M) P(1) C(121) 106.0(3)
C(111) P(1) C(121) 105.3(2)
P(1) C(1M) C(1M') 114.8(5)
P(1) C(111) C(112) 116.3(3)
P(1) C(111) C(116) 123.5(3)
P(1) C(121) C(122) 117.9(4)
P(1) C(121) C(126) 122.0(4)
Ru P(2) C(2M) 113.9(3)
Ru P(2) C(3M) 121.3(3)
Ru P(2) C(211) 111.36(18)
C(2M) P(2) C(3M) 102.3(5)
C(2M) P(2) C(211) 103.8(4)
C(3M) P(2) C(211) 102.3(4)
P(2) C(211) C(212) 119.3(4)
P(2) C(211) C(216) 120.7(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru Cl 2.394(2)
Ru C(1) 2.259(5)
Ru C(2) 2.236(5)
Ru C(3) 2.227(5)
Ru C(4) 2.240(5)
Ru C(5) 2.263(5)
Ru C(6) 2.273(5)
Ru P(1) 2.3509(18)
Ru P(2) 2.342(2)
P(1) C(1M) 1.834(7)
P(1) C(111) 1.832(5)
P(1) C(121) 1.837(5)
P(2) C(2M) 1.831(10)
P(2) C(3M) 1.792(10)
P(2) C(211) 1.831(5)
