#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:38:26 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179981 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/75/7027526.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027526
loop_
_publ_author_name
'Fletcher, Nicholas C.'
'Robinson, Toby C.'
'Behrendt, Andreas'
'Jeffery, John C.'
'Reeves, Zoe R.'
'Ward, Michael D.'
_publ_section_title
;
 Structural, electrochemical and UV/VIS/NIR spectroelectrochemical
 properties of diastereomerically pure dinuclear ruthenium complexes based
 on the bridging ligand phenanthroline-5,6-diimine, and a mononuclear
 by-product with a peripheral isoimidazole group
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2999
_journal_paper_doi               10.1039/a903556g
_journal_year                    1999
_chemical_formula_sum            'C39 H34 F12 N10 P2 Ru'
_chemical_formula_weight         1033.77
_chemical_name_systematic
; 
 ? 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.862(2)
_cell_length_b                   15.622(2)
_cell_length_c                   19.794(3)
_cell_measurement_temperature    293(2)
_cell_volume                     4286.4(11)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens SMART Area Detector'
_diffrn_measurement_method
'ω rotation with narrow frames (0.3 degrees)'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0184
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13053
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    0.536
_exptl_absorpt_correction_T_max  0.771
_exptl_absorpt_correction_T_min  0.718
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.602
_exptl_crystal_description       block
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.258
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.997
_refine_ls_goodness_of_fit_obs   1.077
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4809
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.997
_refine_ls_restrained_S_obs      1.076
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_obs          0.0295
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0510P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0802
_refine_ls_wR_factor_obs         0.0780
_reflns_number_observed          3951
_reflns_number_total             4809
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            903556gsup1.cif
_cod_data_source_block           rock
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.0510P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Aba2
_cod_database_code               7027526
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_type_symbol
_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_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Ru Ru 0.5000 0.0000 0.21559(3) 0.02946(8) Uani 1 d S
N11 N 0.6093(2) 0.08878(13) 0.20899(13) 0.0361(5) Uani 1 d .
C12 C 0.6914(2) 0.0874(2) 0.2450(2) 0.0447(7) Uani 1 d .
H12A H 0.6990(2) 0.0462(2) 0.2785(2) 0.054 Uiso 1 calc R
C13 C 0.7645(3) 0.1448(2) 0.2337(2) 0.0534(9) Uani 1 d .
H13A H 0.8207(3) 0.1423(2) 0.2593(2) 0.064 Uiso 1 calc R
C14 C 0.7540(3) 0.2059(3) 0.1844(2) 0.0669(12) Uani 1 d .
H14A H 0.8037(3) 0.2441(3) 0.1752(2) 0.080 Uiso 1 calc R
C15 C 0.6696(3) 0.2099(2) 0.1490(2) 0.0567(10) Uani 1 d .
H15A H 0.6608(3) 0.2520(2) 0.1164(2) 0.068 Uiso 1 calc R
C16 C 0.5973(3) 0.1513(2) 0.16180(15) 0.0418(7) Uani 1 d .
N21 N 0.4473(2) 0.08035(15) 0.14159(12) 0.0360(6) Uani 1 d .
C22 C 0.5047(2) 0.1486(2) 0.12560(14) 0.0401(7) Uani 1 d .
C23 C 0.4744(3) 0.2102(2) 0.0795(2) 0.0552(10) Uani 1 d .
H23A H 0.5131(3) 0.2574(2) 0.0701(2) 0.066 Uiso 1 calc R
C24 C 0.3857(3) 0.2007(3) 0.0475(2) 0.0616(11) Uani 1 d .
H24A H 0.3644(3) 0.2417(3) 0.0169(2) 0.074 Uiso 1 calc R
C25 C 0.3302(3) 0.1309(2) 0.0614(2) 0.0544(9) Uani 1 d .
H25A H 0.2715(3) 0.1231(2) 0.0395(2) 0.065 Uiso 1 calc R
C26 C 0.3623(3) 0.0713(2) 0.10872(15) 0.0433(7) Uani 1 d .
H26A H 0.3240(3) 0.0239(2) 0.11802(15) 0.052 Uiso 1 calc R
N31 N 0.4449(2) 0.0683(2) 0.29697(12) 0.0327(6) Uani 1 d .
C32 C 0.3895(3) 0.1385(2) 0.2935(2) 0.0470(8) Uani 1 d .
H32D H 0.3715(3) 0.1590(2) 0.2513(2) 0.056 Uiso 1 calc R
C33 C 0.3580(3) 0.1820(2) 0.3506(2) 0.0525(9) Uani 1 d .
H33A H 0.3186(3) 0.2299(2) 0.3466(2) 0.063 Uiso 1 calc R
C34 C 0.3863(3) 0.1525(2) 0.4141(2) 0.0471(8) Uani 1 d .
H34A H 0.3675(3) 0.1814(2) 0.4530(2) 0.057 Uiso 1 calc R
C35 C 0.4428(2) 0.0798(2) 0.41853(14) 0.0371(6) Uani 1 d .
C36 C 0.4706(2) 0.0390(2) 0.35836(14) 0.0303(6) Uani 1 d .
C41 C 0.4725(2) 0.0407(2) 0.48184(15) 0.0402(7) Uani 1 d .
N42 N 0.4559(2) 0.0662(2) 0.54258(13) 0.0504(7) Uani 1 d .
C43 C 0.5000 0.0000 0.5864(2) 0.0554(14) Uani 1 d S
C44 C 0.4219(3) -0.0401(3) 0.6300(2) 0.0730(12) Uani 1 d .
H44A H 0.4500(3) -0.0831(3) 0.6585(2) 0.109 Uiso 1 calc R
H44B H 0.3739(3) -0.0659(3) 0.6015(2) 0.109 Uiso 1 calc R
H44C H 0.3924(3) 0.0033(3) 0.6574(2) 0.109 Uiso 1 calc R
P P 0.78586(7) 0.09276(6) 0.44848(5) 0.0518(2) Uani 1 d .
F1 F 0.7641(3) 0.0049(2) 0.4138(3) 0.131(2) Uani 1 d .
F2 F 0.7301(3) 0.0640(3) 0.5134(2) 0.157(2) Uani 1 d .
F3 F 0.6910(3) 0.1278(3) 0.4183(2) 0.160(2) Uani 1 d .
F4 F 0.8441(3) 0.1200(2) 0.38450(13) 0.1031(10) Uani 1 d .
F5 F 0.8827(2) 0.0516(3) 0.4778(2) 0.1187(12) Uani 1 d .
F6 F 0.8045(3) 0.1808(2) 0.4842(2) 0.1122(12) Uani 1 d .
C51 C 0.5800(5) 0.3373(7) 0.3745(3) 0.180(5) Uani 1 d .
H51A H 0.5977(5) 0.3947(7) 0.3866(3) 0.270 Uiso 1 calc R
H51B H 0.6350(5) 0.3004(7) 0.3789(3) 0.270 Uiso 1 calc R
H51C H 0.5295(5) 0.3177(7) 0.4039(3) 0.270 Uiso 1 calc R
C52 C 0.5465(4) 0.3358(4) 0.3060(3) 0.087(2) Uani 1 d .
N53 N 0.5176(4) 0.3143(3) 0.2556(2) 0.0929(14) Uani 1 d .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N11 Ru N11 172.72(15) . 2_655
N11 Ru N21 78.79(11) . .
N11 Ru N21 95.98(10) 2_655 .
N11 Ru N21 95.98(10) . 2_655
N11 Ru N21 78.79(11) 2_655 2_655
N21 Ru N21 89.52(14) . 2_655
N11 Ru N31 88.50(10) . .
N11 Ru N31 97.16(10) 2_655 .
N21 Ru N31 96.20(9) . .
N21 Ru N31 173.34(10) 2_655 .
N11 Ru N31 97.16(10) . 2_655
N11 Ru N31 88.50(10) 2_655 2_655
N21 Ru N31 173.34(10) . 2_655
N21 Ru N31 96.20(9) 2_655 2_655
N31 Ru N31 78.30(14) . 2_655
C12 N11 C16 118.6(3) . .
C12 N11 Ru 125.4(2) . .
C16 N11 Ru 116.0(2) . .
N11 C12 C13 122.0(3) . .
C12 C13 C14 119.5(4) . .
C15 C14 C13 119.2(3) . .
C14 C15 C16 119.9(3) . .
N11 C16 C15 120.9(3) . .
N11 C16 C22 114.8(3) . .
C15 C16 C22 124.3(3) . .
C26 N21 C22 118.5(3) . .
C26 N21 Ru 125.9(2) . .
C22 N21 Ru 115.6(2) . .
N21 C22 C23 121.0(3) . .
N21 C22 C16 114.7(3) . .
C23 C22 C16 124.3(3) . .
C24 C23 C22 119.4(4) . .
C25 C24 C23 119.6(3) . .
C24 C25 C26 119.3(4) . .
N21 C26 C25 122.1(3) . .
C32 N31 C36 118.4(3) . .
C32 N31 Ru 126.2(2) . .
C36 N31 Ru 115.4(2) . .
N31 C32 C33 122.6(3) . .
C32 C33 C34 118.9(3) . .
C35 C34 C33 119.2(3) . .
C34 C35 C36 118.4(3) . .
C34 C35 C41 124.1(3) . .
C36 C35 C41 117.5(3) . .
N31 C36 C35 122.5(3) . .
N31 C36 C36 115.4(2) . 2_655
C35 C36 C36 122.0(2) . 2_655
N42 C41 C35 128.6(3) . .
N42 C41 C41 111.0(2) . 2_655
C35 C41 C41 120.4(2) . 2_655
C41 N42 C43 104.9(3) . .
N42 C43 N42 108.3(4) . 2_655
N42 C43 C44 109.8(2) . 2_655
N42 C43 C44 109.0(2) 2_655 2_655
N42 C43 C44 109.0(2) . .
N42 C43 C44 109.8(2) 2_655 .
C44 C43 C44 110.9(4) 2_655 .
F3 P F4 91.7(2) . .
F3 P F1 88.7(3) . .
F4 P F1 89.0(2) . .
F3 P F2 90.0(3) . .
F4 P F2 178.3(2) . .
F1 P F2 90.7(2) . .
F3 P F6 90.2(2) . .
F4 P F6 92.4(2) . .
F1 P F6 178.2(2) . .
F2 P F6 87.9(2) . .
F3 P F5 176.9(2) . .
F4 P F5 88.2(2) . .
F1 P F5 88.2(2) . .
F2 P F5 90.1(2) . .
F6 P F5 92.9(2) . .
N53 C52 C51 163.3(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru N11 2.058(2) .
Ru N11 2.058(2) 2_655
Ru N21 2.063(3) .
Ru N21 2.063(3) 2_655
Ru N31 2.077(3) .
Ru N31 2.077(3) 2_655
N11 C12 1.344(4) .
N11 C16 1.362(4) .
C12 C13 1.370(5) .
C13 C14 1.374(5) .
C14 C15 1.365(6) .
C15 C16 1.380(5) .
C16 C22 1.471(5) .
N21 C26 1.354(4) .
N21 C22 1.368(4) .
C22 C23 1.392(5) .
C23 C24 1.391(6) .
C24 C25 1.362(6) .
C25 C26 1.393(4) .
N31 C32 1.342(4) .
N31 C36 1.346(4) .
C32 C33 1.389(4) .
C33 C34 1.395(5) .
C34 C35 1.381(5) .
C35 C36 1.405(4) .
C35 C41 1.454(4) .
C36 C36 1.465(6) 2_655
C41 N42 1.288(4) .
C41 C41 1.482(7) 2_655
N42 C43 1.483(4) .
C43 N42 1.483(4) 2_655
C43 C44 1.519(5) 2_655
C43 C44 1.519(5) .
P F3 1.544(3) .
P F4 1.561(3) .
P F1 1.565(3) .
P F2 1.565(3) .
P F6 1.568(3) .
P F5 1.598(3) .
C51 C52 1.432(8) .
C52 N53 1.128(6) .
