#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/11/2011159.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_2011159
loop_
_publ_author_name
'Venegas-Yazigi, Diego '
'Mirza, Hameed'
'Lever, A. B. P.'
'Lough, Alan J.'
'Costamagna, Juan'
'Latorre, Ramón'
_publ_section_title
;Bis(acetonitrile-N)(o-benzoquinone
 diimine-N,N')-trans-bis(triphenylphosphine-P)ruthenium(II)
 bis(hexafluorophosphate) methanol solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              e281
_journal_page_last               e282
_journal_paper_doi               10.1107/S0108270100007654
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac
'[Ru (C2 H3 N)2 (C6 H6 N2) (C18 H15 P)2] (P F6)2, C H4 O'
_chemical_formula_moiety         'C46 H42 N4 P2 Ru 2+, 2P F6 1-, C H4 O'
_chemical_formula_sum            'C47 H46 F12 N4 O P4 Ru'
_chemical_formula_weight         1135.83
_chemical_name_systematic
;
Bis(acetonitrile-N)(o-benzoquinone diimine-N,N')-trans-bis(triphenyl-
phosphine-P)ruthenium(II) hexafluorophosphate methanol solvate
;
_space_group_IT_number           41
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'A 2 -2ab'
_symmetry_space_group_name_H-M   'A b a 2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.0603(5)
_cell_length_b                   16.5960(4)
_cell_length_c                   15.4192(3)
_cell_measurement_reflns_used    14495
_cell_measurement_temperature    100.0(10)
_cell_measurement_theta_max      23.67
_cell_measurement_theta_min      4.19
_cell_volume                     4877.5(2)
_computing_cell_refinement       'DENZO-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD Server Software (Nonius, 1997)'
_computing_data_reduction        DENZO-SMN
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ and ω scans with κ offsets'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .049
_diffrn_reflns_av_sigmaI/netI    .0321
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14495
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         4.19
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .539
_exptl_absorpt_correction_T_max  .851
_exptl_absorpt_correction_T_min  .817
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(DENZO-SMN; Otwinowski & Minor, 1997)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'block cut from needle'
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          .39
_exptl_crystal_size_mid          .38
_exptl_crystal_size_min          .31
_refine_diff_density_max         .426
_refine_diff_density_min         -.254
_refine_ls_abs_structure_details 'Flack (1983), 2205 Friedel pairs'
_refine_ls_abs_structure_Flack   .52(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         4778
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          .033
_refine_ls_R_factor_gt           .027
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0342P)²+4.8593P] where P = (Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .073
_reflns_number_gt                4410
_reflns_number_total             4778
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            qa0305.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2011159
_cod_database_fobs_code          2011159
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, 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
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Ru1 .0000 .0000 .37103(3) .02033(7) Uani d S 1 . . Ru
P1 .03583(3) .13908(3) .37209(6) .02250(12) Uani d . 1 . . P
P2 .28798(4) -.06658(5) .32065(6) .03187(17) Uani d . 1 . . P
F1 .25220(11) .00277(10) .3770(3) .0539(5) Uani d . 1 . . F
F2 .32288(12) -.13505(13) .26411(14) .0568(6) Uani d . 1 . . F
F3 .31591(12) .00030(11) .25543(14) .0468(5) Uani d . 1 . . F
F4 .35729(10) -.05864(14) .3768(2) .0636(6) Uani d . 1 . . F
F5 .25840(11) -.13238(12) .38648(15) .0515(6) Uani d . 1 . . F
F6 .21771(10) -.07433(14) .26339(16) .0563(6) Uani d . 1 . . F
N1 -.06236(13) .02523(16) .26943(17) .0235(5) Uani d . 1 . . N
H1A -.1056 .0425 .2768 .028 Uiso calc R 1 . . H
N2 .07600(14) -.02450(17) .46141(17) .0262(5) Uani d . 1 . . N
C1 -.03598(14) .01483(15) .19195(18) .0244(6) Uani d . 1 . . C
C2 -.07065(16) .03035(18) .11102(19) .0300(6) Uani d . 1 . . C
H2A -.1175 .0499 .1098 .036 Uiso calc R 1 . . H
C3 -.03505(19) .0165(2) .0366(2) .0359(8) Uani d . 1 . . C
H3 -.0568 .0288 -.0173 .043 Uiso calc R 1 . . H
C4 .12267(15) -.03700(19) .50579(19) .0296(6) Uani d . 1 . . C
C5 .18201(19) -.0523(3) .5623(2) .0549(10) Uani d . 1 . . C
H5A .2243 -.0604 .5271 .082 Uiso calc R 1 . . H
H5B .1729 -.1006 .5970 .082 Uiso calc R 1 . . H
H5C .1889 -.0060 .6009 .082 Uiso calc R 1 . . H
C11 .08813(16) .17132(19) .4648(2) .0265(6) Uani d . 1 . . C
C12 .06463(16) .14962(18) .54766(19) .0301(6) Uani d . 1 . . C
H12A .0261 .1137 .5535 .036 Uiso calc R 1 . . H
C13 .0969(2) .1799(2) .6210(2) .0355(8) Uani d . 1 . . C
H13A .0807 .1646 .6769 .043 Uiso calc R 1 . . H
C14 .15288(18) .2324(2) .6127(2) .0399(8) Uani d . 1 . . C
H14A .1749 .2536 .6631 .048 Uiso calc R 1 . . H
C15 .17679(18) .2539(2) .5321(2) .0414(8) Uani d . 1 . . C
H15A .2156 .2896 .5270 .050 Uiso calc R 1 . . H
C16 .14470(17) .2240(2) .4577(2) .0367(7) Uani d . 1 . . C
H16A .1614 .2395 .4020 .044 Uiso calc R 1 . . H
C21 .08659(17) .15953(18) .2748(2) .0265(6) Uani d . 1 . . C
C22 .05346(16) .19109(18) .2017(2) .0317(6) Uani d . 1 . . C
H22A .0061 .2088 .2051 .038 Uiso calc R 1 . . H
C23 .0901(2) .1965(2) .1234(2) .0398(8) Uani d . 1 . . C
H23A .0676 .2181 .0736 .048 Uiso calc R 1 . . H
C24 .15847(19) .1707(2) .1181(2) .0434(8) Uani d . 1 . . C
H24A .1832 .1748 .0648 .052 Uiso calc R 1 . . H
C25 .19127(16) .13897(19) .1900(2) .0380(7) Uani d . 1 . . C
H25A .2386 .1214 .1859 .046 Uiso calc R 1 . . H
C26 .15598(15) .13236(18) .2681(2) .0317(6) Uani d . 1 . . C
H26A .1788 .1095 .3171 .038 Uiso calc R 1 . . H
C31 -.03068(12) .21894(13) .3703(3) .0265(5) Uani d . 1 . . C
C32 -.10196(13) .20295(15) .3668(3) .0302(5) Uani d . 1 . . C
H32A -.1181 .1488 .3647 .036 Uiso calc R 1 . . H
C33 -.14995(15) .26648(17) .3665(3) .0386(6) Uani d . 1 . . C
H33A -.1988 .2554 .3643 .046 Uiso calc R 1 . . H
C34 -.12703(16) .34472(16) .3692(3) .0424(7) Uani d . 1 . . C
H34A -.1599 .3877 .3699 .051 Uiso calc R 1 . . H
C35 -.05592(17) .36081(16) .3710(3) .0433(7) Uani d . 1 . . C
H35A -.0400 .4151 .3711 .052 Uiso calc R 1 . . H
C36 -.00769(14) .29849(15) .3727(4) .0371(6) Uani d . 1 . . C
H36A .0411 .3100 .3755 .045 Uiso calc R 1 . . H
O1S -.0285(7) .0146(6) .6929(8) .111(4) Uani d P .50 A -1 O
H1S -.0517 -.0013 .7360 .166 Uiso calc PR .50 A -1 H
C1S -.0408(7) .0844(14) .6798(10) .131(7) Uani d P .50 A -1 C
H1S1 -.0002 .1170 .6969 .196 Uiso calc PR .50 A -1 H
H1S2 -.0819 .1007 .7139 .196 Uiso calc PR .50 A -1 H
H1S3 -.0504 .0925 .6180 .196 Uiso calc PR .50 A -1 H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F .0171 .0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 .8363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 Ru1 N1 . 2 77.63(15) y
N1 Ru1 N2 . 2 94.05(10) ?
N1 Ru1 N2 2 2 171.24(11) ?
N1 Ru1 N2 . . 171.24(11) ?
N1 Ru1 N2 2 . 94.05(10) y
N2 Ru1 N2 2 . 94.39(15) ?
N1 Ru1 P1 . . 88.47(8) ?
N1 Ru1 P1 2 . 92.14(8) ?
N2 Ru1 P1 2 . 90.32(8) ?
N2 Ru1 P1 . . 89.15(8) ?
N1 Ru1 P1 . 2 92.14(8) ?
N1 Ru1 P1 2 2 88.47(8) ?
N2 Ru1 P1 2 2 89.15(8) ?
N2 Ru1 P1 . 2 90.32(8) ?
P1 Ru1 P1 . 2 179.22(5) y
C21 P1 C11 . . 107.55(12) ?
C21 P1 C31 . . 102.75(15) ?
C11 P1 C31 . . 100.23(15) ?
C21 P1 Ru1 . . 108.94(10) ?
C11 P1 Ru1 . . 116.22(10) ?
C31 P1 Ru1 . . 119.78(8) ?
F2 P2 F4 . . 90.58(13) ?
F2 P2 F3 . . 90.69(12) ?
F4 P2 F3 . . 90.48(13) ?
F2 P2 F5 . . 90.43(12) ?
F4 P2 F5 . . 90.23(13) ?
F3 P2 F5 . . 178.67(13) ?
F2 P2 F1 . . 179.43(17) ?
F4 P2 F1 . . 89.94(15) ?
F3 P2 F1 . . 89.08(13) ?
F5 P2 F1 . . 89.80(14) ?
F2 P2 F6 . . 89.44(13) ?
F4 P2 F6 . . 179.76(16) ?
F3 P2 F6 . . 89.28(12) ?
F5 P2 F6 . . 90.01(12) ?
F1 P2 F6 . . 90.03(14) ?
C1 N1 Ru1 . . 117.2(2) ?
C4 N2 Ru1 . . 173.7(3) ?
N1 C1 C2 . . 126.4(3) ?
N1 C1 C1 . 2 113.99(17) ?
C2 C1 C1 . 2 119.60(17) ?
C3 C2 C1 . . 118.4(3) ?
C2 C3 C3 . 2 121.9(2) ?
N2 C4 C5 . . 179.6(4) ?
C16 C11 C12 . . 118.8(3) ?
C16 C11 P1 . . 123.0(2) ?
C12 C11 P1 . . 117.7(2) ?
C13 C12 C11 . . 120.7(3) ?
C12 C13 C14 . . 119.8(3) ?
C15 C14 C13 . . 120.3(3) ?
C14 C15 C16 . . 120.5(3) ?
C15 C16 C11 . . 119.9(3) ?
C22 C21 C26 . . 119.2(3) ?
C22 C21 P1 . . 119.8(2) ?
C26 C21 P1 . . 120.2(2) ?
C21 C22 C23 . . 119.8(3) ?
C24 C23 C22 . . 120.3(3) ?
C23 C24 C25 . . 120.1(3) ?
C24 C25 C26 . . 120.7(3) ?
C25 C26 C21 . . 119.8(3) ?
C32 C31 C36 . . 119.4(2) ?
C32 C31 P1 . . 122.69(18) ?
C36 C31 P1 . . 117.87(19) ?
C31 C32 C33 . . 119.9(2) ?
C34 C33 C32 . . 120.4(3) ?
C33 C34 C35 . . 119.8(2) ?
C34 C35 C36 . . 120.5(3) ?
C35 C36 C31 . . 120.0(3) ?
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
Ru1 N1 . 2.011(3) y
Ru1 N1 2 2.011(3) y
Ru1 N2 2 2.051(3) y
Ru1 N2 . 2.051(3) y
Ru1 P1 . 2.4071(5) y
Ru1 P1 2 2.4071(5) y
P1 C21 . 1.817(3) ?
P1 C11 . 1.824(3) ?
P1 C31 . 1.834(2) ?
P2 F2 . 1.579(2) ?
P2 F4 . 1.585(2) ?
P2 F3 . 1.590(2) ?
P2 F5 . 1.594(2) ?
P2 F1 . 1.595(3) ?
P2 F6 . 1.609(2) ?
N1 C1 . 1.308(4) ?
N2 C4 . 1.141(4) ?
C1 C2 . 1.435(4) y
C1 C1 2 1.457(5) y
C2 C3 . 1.354(5) y
C3 C3 2 1.444(7) y
C4 C5 . 1.450(4) ?
C11 C16 . 1.393(4) ?
C11 C12 . 1.400(4) ?
C12 C13 . 1.382(5) ?
C13 C14 . 1.383(5) ?
C14 C15 . 1.372(5) ?
C15 C16 . 1.392(4) ?
C21 C22 . 1.395(4) ?
C21 C26 . 1.401(4) ?
C22 C23 . 1.397(5) ?
C23 C24 . 1.375(5) ?
C24 C25 . 1.378(5) ?
C25 C26 . 1.384(4) ?
C31 C32 . 1.385(3) ?
C31 C36 . 1.392(3) ?
C32 C33 . 1.396(4) ?
C33 C34 . 1.371(4) ?
C34 C35 . 1.382(4) ?
C35 C36 . 1.384(4) ?
O1S C1S . 1.20(2) ?
