#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/63/2006388.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_2006388
loop_
_publ_author_name
'Weathers, Norman R.'
'Sadoski, Robert C.'
'Durham, Bill'
'Cordes, A. Wallace'
_publ_section_title
;
 trans-Diaquabis(2,2'-bipyridine-N,N')ruthenium(II)
 Bis(hexafluorophosphate)
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1047
_journal_page_last               1049
_journal_paper_doi               10.1107/S0108270197004381
_journal_volume                  53
_journal_year                    1997
_chemical_formula_iupac          '[Ru (C10 H8 N2)2 (H2 O)2 ] (P F6)2'
_chemical_formula_moiety         '[Ru(H2 O)2 (C10 H8 N2)2 ] (PF6)2'
_chemical_formula_sum            'C20 H20 F12 N4 O2 P2 Ru'
_chemical_formula_weight         739.39
_chemical_name_common
;
  trans-diaquabis(2,2'-bipyridine)ruthenium(II) hexafluorophosphate
;
_chemical_name_systematic
;
 trans-diaquabis(2,2'-bipyridine)ruthenium(II) hexafluorophosphate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.941(10)
_cell_angle_beta                 94.805(14)
_cell_angle_gamma                98.788(11)
_cell_formula_units_Z            1
_cell_length_a                   7.5670(14)
_cell_length_b                   8.7781(7)
_cell_length_c                   10.2806(16)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      15
_cell_measurement_theta_min      14
_cell_volume                     631.79(17)
_computing_cell_refinement       'CAD-4-PC Software'
_computing_data_collection       'CAD-4-PC Software (Enraf-Nonius, 1994)'
_computing_data_reduction
'NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)'
_computing_molecular_graphics    'NRCVAX and ORTEPII (Johnson, 1976)'
_computing_publication_material  NRCVAX95
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       'θ/2θ scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2965
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        1.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.84
_exptl_absorpt_correction_T_max  0.891
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_type   analytical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.943
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             366.0
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.080
_refine_diff_density_min         -0.122
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.90
_refine_ls_hydrogen_treatment    'H atoms: see text'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         2754
_refine_ls_R_factor_all          0.040
_refine_ls_R_factor_obs          .040
_refine_ls_shift/esd_max         0.003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0025F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.051
_refine_ls_wR_factor_obs         .051
_reflns_number_observed          2754
_reflns_number_total             2754
_reflns_observed_criterion       'Inet > 0.0'
_cod_data_source_file            fr1040.cif
_cod_data_source_block           structure1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 'Triclinic' changed to 'triclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F) + 0.0025F^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^2^(F) +
0.0025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        631.79(16)
_cod_database_code               2006388
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Ru .02763(18) .02301(17) .02529(17) .00060(11) .00257(10) .00634(11) Ru
P .0434(4) .0338(4) .0391(4) .0017(3) .0037(3) .0128(3) P
F1 .0944(19) .0437(12) .0903(18) -.0034(12) .0087(15) .0291(12) F
F2 .0907(19) .0423(12) .0960(19) -.0021(12) .0080(15) .0329(12) F
F3 .0875(19) .0836(19) .0818(17) .0169(16) .0429(15) .0170(15) F
F4 .094(2) .0829(19) .0834(18) .0017(16) -.0380(16) .0304(16) F
F5 .0684(16) .090(2) .101(2) .0013(14) -.0305(15) .0404(17) F
F6 .127(3) .097(2) .096(2) .031(2) .072(2) .0253(19) F
O .0521(13) .0290(10) .0386(11) .0076(9) .0028(10) .0114(10) O
N1 .0317(11) .0298(11) .0323(11) .0038(9) .0011(8) .0094(9) N
N2 .0329(11) .0304(11) .0320(11) .0053(9) .0051(9) .0088(9) N
C1 .0440(16) .0394(15) .0351(14) .0046(12) .0019(12) .0124(12) C
C2 .0498(18) .0511(18) .0340(14) .0092(14) -.0053(12) .0098(13) C
C3 .0407(16) .0536(19) .0451(17) -.0010(14) -.0105(13) .0055(14) C
C4 .0361(15) .0503(18) .0458(16) -.0023(13) .0002(12) .0120(13) C
C5 .0307(13) .0344(13) .0350(13) .0037(10) .0023(10) .0111(11) C
C6 .0314(13) .0353(13) .0375(14) .0049(10) .0049(10) .0130(11) C
C7 .0355(15) .060(2) .0503(17) -.0005(14) .0092(13) .0222(15) C
C8 .0425(17) .079(3) .0475(17) .0081(16) .0176(14) .0278(17) C
C9 .0538(19) .065(2) .0376(15) .0127(16) .0175(14) .0127(15) C
C10 .0433(16) .0424(16) .0333(14) .0070(13) .0090(12) .0061(12) C
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_type_symbol
Ru 0 0 0 .02634(16) Uani ? S Ru
P .04012(11) .61736(10) .30079(8) .0395(4) Uani ? . P
F1 -.0273(4) .4336(3) .2912(3) .0767(18) Uani ? . F
F2 .1083(4) .7971(3) .2986(3) .0760(17) Uani ? . F
F3 .1557(4) .5487(4) .1775(3) .0851(19) Uani ? . F
F4 .2065(4) .6388(4) .4097(3) .091(2) Uani ? . F
F5 -.1233(4) .5954(4) .1841(3) .089(2) Uani ? . F
F6 -.0758(5) .6837(4) .4170(3) .104(3) Uani ? . F
O -.0827(3) .2194(3) -.0010(3) .0402(12) Uani ? . O
N1 .2230(3) .1340(3) .1455(2) .0320(11) Uani ? . N
N2 .1953(3) .0359(3) -.1228(2) .0323(11) Uani ? . N
C1 .2480(4) .1564(4) .2825(3) .0402(16) Uani ? . C
C2 .3937(5) .2617(4) .3725(3) .0469(17) Uani ? . C
C3 .5228(5) .3492(5) .3235(4) .0515(18) Uani ? . C
C4 .5030(4) .3224(4) .1820(4) .0467(17) Uani ? . C
C5 .3547(4) .2141(3) .0963(3) .0340(13) Uani ? . C
C6 .3362(4) .1604(3) -.0569(3) .0348(14) Uani ? . C
C7 .4612(4) .2214(5) -.1278(4) .0488(18) Uani ? . C
C8 .4442(5) .1495(5) -.2702(4) .054(2) Uani ? . C
C9 .3110(5) .0156(5) -.3356(3) .052(2) Uani ? . C
C10 .1901(4) -.0390(4) -.2615(3) .0413(16) Uani ? . C
H1 .156(5) .087(4) .312(4) .041(9) Uiso ? . H
H2 .404 .273 .468 .0550 Uiso ? . H
H3 .623 .427 .382 .0565 Uiso ? . H
H4 .591 .377 .144 .0541 Uiso ? . H
H7 .555 .312 -.079 .0583 Uiso ? . H
H8 .523 .192 -.322 .0661 Uiso ? . H
H9 .303 -.040 -.433 .0620 Uiso ? . H
H10 .104(5) -.128(5) -.310(4) .044(9) Uiso ? . H
HO1 -.050(5) .289(5) .067(4) .035(9) Uiso ? . H
HO2 -.064(7) .243(6) -.058(6) .078(18) Uiso ? . H
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Ru -1.420 0.836 'International Tables Vol. IV Table 2.2B'
C 0.002 0.002 'International Tables Vol. IV Table 2.2B'
N 0.004 0.003 'International Tables Vol. IV Table 2.2B'
H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
O 0.008 0.006 'International Tables Vol. IV Table 2.2B'
P 0.090 0.095 'International Tables Vol. IV Table 2.2B'
F 0.014 0.010 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 -6 2
2 5 -4
3 -3 -4
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
O Ru N1 90.53(9) yes
O Ru N2 89.80(10) yes
N1 Ru N2 77.20(9) yes
Ru O HO1 112(3) yes
Ru O HO2 115(4) yes
HO1 O HO2 111(5) yes
Ru N1 C5 115.02(17) no
Ru N1 C1 127.8(2) no
Ru N2 C6 114.72(18) no
Ru N2 C10 128.0(2) no
N1 C1 H1 115(2) no
C2 C1 H1 123(2) no
N2 C10 H10 121(2) no
C9 C10 H10 117(2) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Ru O ? ? 2.116(2) yes
Ru N1 ? ? 2.073(2) yes
Ru N2 ? ? 2.075(2) yes
P F1 ? ? 1.584(2) no
P F2 ? ? 1.591(2) no
P F3 ? ? 1.608(3) no
P F4 ? ? 1.559(3) no
P F5 ? ? 1.592(3) no
P F6 ? ? 1.555(3) no
O HO1 ? ? .75(4) yes
O HO2 ? ? .71(5) yes
N1 C5 ? ? 1.358(4) no
N1 C1 ? ? 1.350(4) no
N2 C6 ? ? 1.354(4) no
N2 C10 ? ? 1.357(4) no
C1 C2 ? ? 1.374(4) no
C2 C3 ? ? 1.379(5) no
C3 C4 ? ? 1.387(5) no
C4 C5 ? ? 1.380(4) no
C5 C6 ? ? 1.477(4) no
C6 C7 ? ? 1.388(4) no
C7 C8 ? ? 1.379(5) no
C8 C9 ? ? 1.364(6) no
C9 C10 ? ? 1.366(5) no
C1 H1 ? ? .99(4) yes
C10 H10 ? ? .91(4) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
H1 H10 2.05(8) 2 yes
