#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:18:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179530 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/27/4342703.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4342703
loop_
_publ_author_name
'Das, Ankita'
'Ghosh, Prabir'
'Plebst, Sebastian'
'Schwederski, Brigitte'
'Mobin, Shaikh M.'
'Kaim, Wolfgang'
'Lahiri, Goutam Kumar'
_publ_section_title
;
 Ancillary Ligand Control of Electronic Structure in
 o-Benzoquinonediimine-Ruthenium Complex Redox Series: Structures,
 Electron Paramagnetic Resonance (EPR), and
 Ultraviolet-Visible-Near-Infrared (UV-vis-NIR) Spectroelectrochemistry.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3376
_journal_page_last               3386
_journal_paper_doi               10.1021/ic503070j
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C40 H32 F6 N8 P Ru'
_chemical_formula_weight         870.78
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           88
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.85320(10)
_cell_length_b                   13.85320(10)
_cell_length_c                   37.6585(4)
_cell_measurement_reflns_used    10050
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      74.1458
_cell_measurement_theta_min      3.3956
_cell_volume                     7227.09(11)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 15.9948
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Micro-Focus (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0099
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            27628
_diffrn_reflns_theta_full        72.12
_diffrn_reflns_theta_max         72.12
_diffrn_reflns_theta_min         4.75
_exptl_absorpt_coefficient_mu    4.579
_exptl_absorpt_correction_T_max  0.5874
_exptl_absorpt_correction_T_min  0.4190
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.846
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         3552
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0491
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0823P)²+28.8923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1372
_refine_ls_wR_factor_ref         0.1381
_reflns_number_gt                3431
_reflns_number_total             3552
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic503070j_si_004.cif
_cod_data_source_block           '[3]PF6'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 

 Adding full bibliography for 4342701--4342703.cif.
;
_cod_original_sg_symbol_H-M      'I 41/a'
_cod_database_code               4342703
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Ru1 Ru 0.0000 0.2500 0.436482(8) 0.02620(15) Uani 1 2 d S
P1 P 0.0000 0.2500 0.23785(7) 0.142(3) Uani 1 2 d S
F1 F 0.0008(5) 0.1719(6) 0.20992(19) 0.168(2) Uani 1 1 d .
F3 F 0.0050(9) 0.3220(9) 0.2614(4) 0.308(8) Uani 1 1 d .
F2 F 0.1080(8) 0.2359(8) 0.2446(2) 0.248(6) Uani 1 1 d .
N1 N 0.06398(19) 0.3185(2) 0.47910(7) 0.0292(6) Uani 1 1 d .
N2 N 0.0980(2) 0.1402(2) 0.43084(7) 0.0318(6) Uani 1 1 d .
N3 N -0.0036(2) 0.1000(2) 0.38269(8) 0.0356(6) Uani 1 1 d .
N4 N -0.0537(2) 0.1686(2) 0.39624(7) 0.0301(6) Uani 1 1 d .
C1 C 0.1319(2) 0.3954(3) 0.47578(8) 0.0302(7) Uani 1 1 d .
C2 C 0.1014(3) 0.4839(3) 0.46260(9) 0.0349(7) Uani 1 1 d .
H2 H 0.0351 0.4939 0.4573 0.042 Uiso 1 1 calc R
C3 C 0.1673(3) 0.5580(3) 0.45714(10) 0.0410(8) Uani 1 1 d .
H3 H 0.1457 0.6185 0.4482 0.049 Uiso 1 1 calc R
C4 C 0.2642(3) 0.5446(3) 0.46455(11) 0.0435(9) Uani 1 1 d .
H4 H 0.3093 0.5949 0.4603 0.052 Uiso 1 1 calc R
C5 C 0.2945(3) 0.4570(3) 0.47818(10) 0.0424(9) Uani 1 1 d .
H5 H 0.3608 0.4479 0.4836 0.051 Uiso 1 1 calc R
C6 C 0.2297(3) 0.3823(3) 0.48410(9) 0.0361(8) Uani 1 1 d .
H6 H 0.2514 0.3227 0.4937 0.043 Uiso 1 1 calc R
C7 C 0.0359(2) 0.2878(2) 0.51154(8) 0.0301(7) Uani 1 1 d .
C8 C 0.0696(3) 0.3239(3) 0.54464(9) 0.0355(7) Uani 1 1 d .
H8 H 0.1164 0.3740 0.5451 0.043 Uiso 1 1 calc R
C9 C 0.0348(3) 0.2869(3) 0.57582(10) 0.0422(8) Uani 1 1 d .
H9 H 0.0580 0.3115 0.5978 0.051 Uiso 1 1 calc R
C10 C 0.1785(3) 0.1240(3) 0.44964(10) 0.0371(8) Uani 1 1 d .
H10 H 0.1900 0.1612 0.4704 0.044 Uiso 1 1 calc R
C11 C 0.2458(3) 0.0545(3) 0.43969(11) 0.0462(10) Uani 1 1 d .
H11 H 0.3026 0.0448 0.4534 0.055 Uiso 1 1 calc R
C12 C 0.2289(3) -0.0001(4) 0.40967(12) 0.0528(11) Uani 1 1 d .
H12 H 0.2747 -0.0471 0.4023 0.063 Uiso 1 1 calc R
C13 C 0.1456(3) 0.0139(3) 0.39035(11) 0.0453(9) Uani 1 1 d .
H13 H 0.1325 -0.0236 0.3698 0.054 Uiso 1 1 calc R
C14 C 0.0811(3) 0.0844(3) 0.40183(9) 0.0351(7) Uani 1 1 d .
C15 C -0.1384(3) 0.1937(2) 0.37606(8) 0.0307(7) Uani 1 1 d .
C16 C -0.2246(3) 0.2088(3) 0.39427(9) 0.0352(7) Uani 1 1 d .
H16 H -0.2279 0.1995 0.4192 0.042 Uiso 1 1 calc R
C17 C -0.3056(3) 0.2376(3) 0.37536(10) 0.0395(8) Uani 1 1 d .
H17 H -0.3651 0.2478 0.3874 0.047 Uiso 1 1 calc R
C18 C -0.2998(3) 0.2516(3) 0.33879(10) 0.0430(9) Uani 1 1 d .
H18 H -0.3551 0.2722 0.3260 0.052 Uiso 1 1 calc R
C19 C -0.2137(3) 0.2355(3) 0.32107(10) 0.0411(8) Uani 1 1 d .
H19 H -0.2106 0.2451 0.2961 0.049 Uiso 1 1 calc R
C20 C -0.1323(3) 0.2057(2) 0.33925(9) 0.0348(7) Uani 1 1 d .
H20 H -0.0735 0.1936 0.3270 0.042 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru 0.0552 3.2960 '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
N4 Ru1 N4 83.43(15) 2 .
N4 Ru1 N2 75.69(12) 2 2
N4 Ru1 N2 95.31(11) . 2
N4 Ru1 N2 95.31(11) 2 .
N4 Ru1 N2 75.69(11) . .
N2 Ru1 N2 168.10(16) 2 .
N4 Ru1 N1 99.65(11) 2 .
N4 Ru1 N1 173.19(11) . .
N2 Ru1 N1 91.35(11) 2 .
N2 Ru1 N1 97.91(11) . .
N4 Ru1 N1 173.19(11) 2 2
N4 Ru1 N1 99.65(11) . 2
N2 Ru1 N1 97.90(11) 2 2
N2 Ru1 N1 91.35(11) . 2
N1 Ru1 N1 77.96(16) . 2
F3 P1 F3 96.8(8) 2 .
F3 P1 F1 85.9(5) 2 .
F3 P1 F1 175.8(6) . .
F3 P1 F1 175.8(6) 2 2
F3 P1 F1 85.9(5) . 2
F1 P1 F1 91.6(6) . 2
F3 P1 F2 86.2(6) 2 2
F3 P1 F2 81.1(6) . 2
F1 P1 F2 102.4(4) . 2
F1 P1 F2 91.0(5) 2 2
F3 P1 F2 81.0(6) 2 .
F3 P1 F2 86.2(6) . .
F1 P1 F2 91.0(5) . .
F1 P1 F2 102.4(4) 2 .
F2 P1 F2 160.8(8) 2 .
C7 N1 C1 120.3(3) . .
C7 N1 Ru1 115.8(2) . .
C1 N1 Ru1 123.9(2) . .
C10 N2 C14 118.3(3) . .
C10 N2 Ru1 128.3(3) . .
C14 N2 Ru1 113.0(2) . .
N4 N3 C14 111.3(3) . .
N3 N4 C15 114.2(3) . .
N3 N4 Ru1 120.7(2) . .
C15 N4 Ru1 123.9(2) . .
C2 C1 C6 119.2(3) . .
C2 C1 N1 119.4(3) . .
C6 C1 N1 121.4(3) . .
C1 C2 C3 120.4(3) . .
C1 C2 H2 119.8 . .
C3 C2 H2 119.8 . .
C4 C3 C2 120.5(4) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
C5 C4 C3 119.2(4) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C4 C5 C6 121.2(4) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C1 119.5(4) . .
C5 C6 H6 120.3 . .
C1 C6 H6 120.3 . .
N1 C7 C8 126.0(3) . .
N1 C7 C7 115.25(19) . 2
C8 C7 C7 118.8(2) . 2
C9 C8 C7 120.3(4) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C9 120.9(2) . 2
C8 C9 H9 119.5 . .
C9 C9 H9 119.5 2 .
N2 C10 C11 122.1(4) . .
N2 C10 H10 119.0 . .
C11 C10 H10 119.0 . .
C12 C11 C10 119.1(4) . .
C12 C11 H11 120.4 . .
C10 C11 H11 120.4 . .
C13 C12 C11 119.8(4) . .
C13 C12 H12 120.1 . .
C11 C12 H12 120.1 . .
C12 C13 C14 118.1(4) . .
C12 C13 H13 120.9 . .
C14 C13 H13 120.9 . .
N2 C14 C13 122.5(4) . .
N2 C14 N3 118.3(3) . .
C13 C14 N3 119.2(3) . .
C16 C15 C20 121.5(3) . .
C16 C15 N4 118.4(3) . .
C20 C15 N4 120.1(3) . .
C17 C16 C15 118.9(3) . .
C17 C16 H16 120.5 . .
C15 C16 H16 120.5 . .
C16 C17 C18 120.0(4) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C19 C18 C17 120.3(4) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C20 C19 C18 120.8(3) . .
C20 C19 H19 119.6 . .
C18 C19 H19 119.6 . .
C19 C20 C15 118.5(4) . .
C19 C20 H20 120.8 . .
C15 C20 H20 120.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N4 2.030(3) 2
Ru1 N4 2.030(3) .
Ru1 N2 2.050(3) 2
Ru1 N2 2.050(3) .
Ru1 N1 2.064(3) .
Ru1 N1 2.065(3) 2
P1 F3 1.337(17) 2
P1 F3 1.337(17) .
P1 F1 1.509(8) .
P1 F1 1.509(8) 2
P1 F2 1.530(10) 2
P1 F2 1.530(10) .
N1 C7 1.351(4) .
N1 C1 1.427(4) .
N2 C10 1.340(5) .
N2 C14 1.358(5) .
N3 N4 1.283(4) .
N3 C14 1.393(5) .
N4 C15 1.440(4) .
C1 C2 1.389(5) .
C1 C6 1.402(5) .
C2 C3 1.389(5) .
C2 H2 0.9500 .
C3 C4 1.383(6) .
C3 H3 0.9500 .
C4 C5 1.382(6) .
C4 H4 0.9500 .
C5 C6 1.389(6) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.422(5) .
C7 C7 1.445(7) 2
C8 C9 1.369(5) .
C8 H8 0.9500 .
C9 C9 1.406(8) 2
C9 H9 0.9500 .
C10 C11 1.392(5) .
C10 H10 0.9500 .
C11 C12 1.380(7) .
C11 H11 0.9500 .
C12 C13 1.378(6) .
C12 H12 0.9500 .
C13 C14 1.394(5) .
C13 H13 0.9500 .
C15 C16 1.393(5) .
C15 C20 1.399(4) .
C16 C17 1.388(5) .
C16 H16 0.9500 .
C17 C18 1.393(5) .
C17 H17 0.9500 .
C18 C19 1.384(6) .
C18 H18 0.9500 .
C19 C20 1.383(5) .
C19 H19 0.9500 .
C20 H20 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N4 Ru1 N1 C7 173.8(2) 2 .
N4 Ru1 N1 C7 -69.7(10) . .
N2 Ru1 N1 C7 98.1(2) 2 .
N2 Ru1 N1 C7 -89.4(2) . .
N1 Ru1 N1 C7 0.32(17) 2 .
N4 Ru1 N1 C1 -4.6(3) 2 .
N4 Ru1 N1 C1 111.9(9) . .
N2 Ru1 N1 C1 -80.3(3) 2 .
N2 Ru1 N1 C1 92.2(3) . .
N1 Ru1 N1 C1 -178.1(3) 2 .
N4 Ru1 N2 C10 99.2(3) 2 .
N4 Ru1 N2 C10 -179.0(3) . .
N2 Ru1 N2 C10 139.4(3) 2 .
N1 Ru1 N2 C10 -1.3(3) . .
N1 Ru1 N2 C10 -79.4(3) 2 .
N4 Ru1 N2 C14 -73.7(2) 2 .
N4 Ru1 N2 C14 8.1(2) . .
N2 Ru1 N2 C14 -33.5(2) 2 .
N1 Ru1 N2 C14 -174.2(2) . .
N1 Ru1 N2 C14 107.7(2) 2 .
C14 N3 N4 C15 175.2(3) . .
C14 N3 N4 Ru1 7.3(4) . .
N4 Ru1 N4 N3 88.3(3) 2 .
N2 Ru1 N4 N3 163.2(3) 2 .
N2 Ru1 N4 N3 -8.9(2) . .
N1 Ru1 N4 N3 -29.0(10) . .
N1 Ru1 N4 N3 -97.8(3) 2 .
N4 Ru1 N4 C15 -78.4(3) 2 .
N2 Ru1 N4 C15 -3.5(3) 2 .
N2 Ru1 N4 C15 -175.6(3) . .
N1 Ru1 N4 C15 164.3(8) . .
N1 Ru1 N4 C15 95.5(3) 2 .
C7 N1 C1 C2 -110.8(4) . .
Ru1 N1 C1 C2 67.6(4) . .
C7 N1 C1 C6 72.0(4) . .
Ru1 N1 C1 C6 -109.6(3) . .
C6 C1 C2 C3 1.1(5) . .
N1 C1 C2 C3 -176.1(3) . .
C1 C2 C3 C4 0.4(6) . .
C2 C3 C4 C5 -1.4(6) . .
C3 C4 C5 C6 0.9(6) . .
C4 C5 C6 C1 0.6(6) . .
C2 C1 C6 C5 -1.6(5) . .
N1 C1 C6 C5 175.6(3) . .
C1 N1 C7 C8 -1.4(5) . .
Ru1 N1 C7 C8 -179.9(3) . .
C1 N1 C7 C7 177.6(3) . 2
Ru1 N1 C7 C7 -0.9(4) . 2
N1 C7 C8 C9 179.5(3) . .
C7 C7 C8 C9 0.6(6) 2 .
C7 C8 C9 C9 -0.3(7) . 2
C14 N2 C10 C11 2.0(5) . .
Ru1 N2 C10 C11 -170.6(3) . .
N2 C10 C11 C12 -0.4(6) . .
C10 C11 C12 C13 -1.0(6) . .
C11 C12 C13 C14 0.7(6) . .
C10 N2 C14 C13 -2.2(5) . .
Ru1 N2 C14 C13 171.4(3) . .
C10 N2 C14 N3 178.8(3) . .
Ru1 N2 C14 N3 -7.6(4) . .
C12 C13 C14 N2 0.9(6) . .
C12 C13 C14 N3 179.9(4) . .
N4 N3 C14 N2 0.6(4) . .
N4 N3 C14 C13 -178.5(3) . .
N3 N4 C15 C16 135.9(3) . .
Ru1 N4 C15 C16 -56.6(4) . .
N3 N4 C15 C20 -46.3(4) . .
Ru1 N4 C15 C20 121.2(3) . .
C20 C15 C16 C17 -0.9(5) . .
N4 C15 C16 C17 176.9(3) . .
C15 C16 C17 C18 -0.4(6) . .
C16 C17 C18 C19 0.9(6) . .
C17 C18 C19 C20 -0.2(6) . .
C18 C19 C20 C15 -1.1(5) . .
C16 C15 C20 C19 1.6(5) . .
N4 C15 C20 C19 -176.1(3) . .
