#------------------------------------------------------------------------------
#$Date: 2016-03-25 23:16:28 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180032 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/26/7032651.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_7032651
loop_
_publ_author_name
'King, Albert W.'
'Malizia, Jason P.'
'Engle, James T.'
'Ziegler, Christopher J.'
'Rack, Jeffrey J.'
_publ_section_title
;
 Ultrafast spectroscopy and structural characterization of a photochromic
 isomerizing ruthenium bis-sulfoxide complex.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17847
_journal_page_last               17855
_journal_paper_doi               10.1039/c4dt01402b
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C35 H32 B2 F8 N4 O2 Ru S2'
_chemical_formula_weight         879.46
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 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                   18.280(9)
_cell_length_b                   42.77(3)
_cell_length_c                   9.005(5)
_cell_measurement_reflns_used    8974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.20
_cell_measurement_theta_min      2.42
_cell_volume                     7040(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_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  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0384
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       50
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            11964
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    0.647
_exptl_absorpt_correction_T_max  0.8761
_exptl_absorpt_correction_T_min  0.8100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3552
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.502
_refine_diff_density_min         -0.245
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3169
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0231
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0292P)²+8.2083P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0592
_reflns_number_gt                3115
_reflns_number_total             3169
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01402b2.cif
_cod_data_source_block           '[Ru(bpy)2(bpSOp)](BF4)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7032651--7032652.cif.

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 
;
_cod_original_cell_volume        7041(6)
_cod_original_sg_symbol_H-M      Fdd2
_cod_database_code               7032651
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/4, y+1/4, z+1/4'
'x+1/4, -y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x+1/4, y+3/4, z+3/4'
'x+1/4, -y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+3/4, y+1/4, z+3/4'
'x+3/4, -y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+3/4, y+3/4, z+1/4'
'x+3/4, -y+3/4, 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
B1 B 0.26216(17) 0.07118(7) 0.1812(4) 0.0243(6) Uani 1 1 d .
C1 C -0.08237(14) 0.95706(6) 0.0587(3) 0.0203(6) Uani 1 1 d .
H1 H -0.1245 0.9672 0.0913 0.024 Uiso 1 1 calc R
C2 C -0.08889(14) 0.93306(6) -0.0426(3) 0.0243(6) Uani 1 1 d .
H2 H -0.1347 0.9274 -0.0786 0.029 Uiso 1 1 calc R
C3 C -0.02706(17) 0.91751(6) -0.0903(3) 0.0265(6) Uani 1 1 d .
H3 H -0.0305 0.9011 -0.1575 0.032 Uiso 1 1 calc R
C4 C 0.04065(14) 0.92701(6) -0.0356(3) 0.0234(5) Uani 1 1 d .
H4 H 0.0831 0.9169 -0.0662 0.028 Uiso 1 1 calc R
C5 C 0.04440(14) 0.95159(6) 0.0648(3) 0.0189(5) Uani 1 1 d .
C6 C 0.11331(14) 0.96256(5) 0.1322(3) 0.0182(5) Uani 1 1 d .
C7 C 0.18173(14) 0.95291(6) 0.0839(3) 0.0244(6) Uani 1 1 d .
H7 H 0.1856 0.9396 0.0028 0.029 Uiso 1 1 calc R
C8 C 0.24407(14) 0.96302(7) 0.1557(3) 0.0256(6) Uani 1 1 d .
H8 H 0.2901 0.9565 0.1244 0.031 Uiso 1 1 calc R
C9 C 0.23643(13) 0.98303(6) 0.2754(3) 0.0233(5) Uani 1 1 d .
H9 H 0.2773 0.9898 0.3278 0.028 Uiso 1 1 calc R
C10 C 0.16693(14) 0.99294(6) 0.3162(3) 0.0206(6) Uani 1 1 d .
H10 H 0.1624 1.0070 0.3944 0.025 Uiso 1 1 calc R
C11 C 0.01529(14) 0.92633(6) 0.4040(3) 0.0185(5) Uani 1 1 d .
C12 C -0.03452(14) 0.90723(6) 0.3296(3) 0.0230(6) Uani 1 1 d .
H12 H -0.0830 0.9134 0.3176 0.028 Uiso 1 1 calc R
C13 C -0.01010(15) 0.87874(5) 0.2735(5) 0.0273(6) Uani 1 1 d .
H13 H -0.0422 0.8658 0.2220 0.033 Uiso 1 1 calc R
C14 C 0.06210(15) 0.86961(6) 0.2944(3) 0.0291(6) Uani 1 1 d .
H14 H 0.0778 0.8503 0.2588 0.035 Uiso 1 1 calc R
C15 C 0.11043(15) 0.88879(6) 0.3672(3) 0.0275(6) Uani 1 1 d .
H15 H 0.1586 0.8824 0.3800 0.033 Uiso 1 1 calc R
C16 C 0.08807(15) 0.91783(6) 0.4224(3) 0.0230(6) Uani 1 1 d .
H16 H 0.1210 0.9311 0.4699 0.028 Uiso 1 1 calc R
C17 C 0.03669(14) 0.97345(6) 0.6160(3) 0.0208(5) Uani 1 1 d .
H17A H 0.0430 0.9552 0.6788 0.025 Uiso 1 1 calc R
H17B H 0.0846 0.9801 0.5822 0.025 Uiso 1 1 calc R
C18 C 0.0000 1.0000 0.7054(5) 0.0259(9) Uani 1 2 d S
H18A H -0.0368 0.9907 0.7692 0.031 Uiso 0.50 1 calc PR
H18B H 0.0368 1.0093 0.7692 0.031 Uiso 0.50 1 calc PR
F1 F 0.27046(13) 0.04534(5) 0.0918(2) 0.0592(6) Uani 1 1 d .
F2 F 0.21136(9) 0.06511(4) 0.2897(2) 0.0377(4) Uani 1 1 d .
F3 F 0.32797(9) 0.07992(5) 0.2438(2) 0.0474(5) Uani 1 1 d .
F4 F 0.23828(12) 0.09541(6) 0.0897(3) 0.0680(7) Uani 1 1 d .
N1 N -0.01732(14) 0.96634(5) 0.1120(2) 0.0173(4) Uani 1 1 d .
N2 N 0.10616(10) 0.98307(4) 0.2477(2) 0.0170(4) Uani 1 1 d .
O1 O -0.09398(9) 0.95815(4) 0.5182(2) 0.0219(4) Uani 1 1 d .
Ru1 Ru 0.0000 1.0000 0.27849(3) 0.01395(8) Uani 1 2 d S
S1 S -0.01928(4) 0.963608(15) 0.45935(7) 0.01670(14) Uani 1 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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
F2 B1 F1 109.8(2) . .
F2 B1 F3 110.5(2) . .
F1 B1 F3 111.1(3) . .
F2 B1 F4 110.5(3) . .
F1 B1 F4 106.6(3) . .
F3 B1 F4 108.3(3) . .
N1 C1 C2 122.2(2) . .
N1 C1 H1 118.9 . .
C2 C1 H1 118.9 . .
C1 C2 C3 119.6(2) . .
C1 C2 H2 120.2 . .
C3 C2 H2 120.2 . .
C2 C3 C4 118.5(2) . .
C2 C3 H3 120.8 . .
C4 C3 H3 120.8 . .
C5 C4 C3 119.7(2) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 120.9(2) . .
N1 C5 C6 115.6(2) . .
C4 C5 C6 123.4(2) . .
N2 C6 C7 121.0(2) . .
N2 C6 C5 115.8(2) . .
C7 C6 C5 123.1(2) . .
C8 C7 C6 120.3(3) . .
C8 C7 H7 119.8 . .
C6 C7 H7 119.8 . .
C7 C8 C9 118.4(2) . .
C7 C8 H8 120.8 . .
C9 C8 H8 120.8 . .
C8 C9 C10 119.2(3) . .
C8 C9 H9 120.4 . .
C10 C9 H9 120.4 . .
N2 C10 C9 122.7(2) . .
N2 C10 H10 118.6 . .
C9 C10 H10 118.6 . .
C16 C11 C12 121.9(2) . .
C16 C11 S1 122.6(2) . .
C12 C11 S1 115.2(2) . .
C13 C12 C11 118.5(3) . .
C13 C12 H12 120.7 . .
C11 C12 H12 120.7 . .
C14 C13 C12 120.1(3) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C15 C14 C13 120.5(2) . .
C15 C14 H14 119.7 . .
C13 C14 H14 119.7 . .
C14 C15 C16 120.8(2) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C11 C16 C15 118.0(2) . .
C11 C16 H16 121.0 . .
C15 C16 H16 121.0 . .
C18 C17 S1 109.56(18) . .
C18 C17 H17A 109.8 . .
S1 C17 H17A 109.8 . .
C18 C17 H17B 109.8 . .
S1 C17 H17B 109.8 . .
H17A C17 H17B 108.2 . .
C17 C18 C17 117.2(3) 2_575 .
C17 C18 H18A 108.0 2_575 .
C17 C18 H18A 108.0 . .
C17 C18 H18B 108.0 2_575 .
C17 C18 H18B 108.0 . .
H18A C18 H18B 107.2 . .
C1 N1 C5 119.1(2) . .
C1 N1 Ru1 126.21(19) . .
C5 N1 Ru1 114.54(19) . .
C10 N2 C6 118.3(2) . .
C10 N2 Ru1 126.88(16) . .
C6 N2 Ru1 114.34(16) . .
N2 Ru1 N2 164.75(11) . 2_575
N2 Ru1 N1 90.16(9) . 2_575
N2 Ru1 N1 78.93(9) 2_575 2_575
N2 Ru1 N1 78.93(9) . .
N2 Ru1 N1 90.16(9) 2_575 .
N1 Ru1 N1 89.03(13) 2_575 .
N2 Ru1 S1 90.10(6) . .
N2 Ru1 S1 100.82(6) 2_575 .
N1 Ru1 S1 179.74(8) 2_575 .
N1 Ru1 S1 91.07(7) . .
N2 Ru1 S1 100.82(6) . 2_575
N2 Ru1 S1 90.10(6) 2_575 2_575
N1 Ru1 S1 91.07(7) 2_575 2_575
N1 Ru1 S1 179.73(8) . 2_575
S1 Ru1 S1 88.83(5) . 2_575
O1 S1 C11 106.56(11) . .
O1 S1 C17 106.33(13) . .
C11 S1 C17 103.13(13) . .
O1 S1 Ru1 120.32(8) . .
C11 S1 Ru1 110.83(10) . .
C17 S1 Ru1 108.27(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
B1 F2 1.373(4) .
B1 F1 1.376(4) .
B1 F3 1.380(4) .
B1 F4 1.394(4) .
C1 N1 1.342(3) .
C1 C2 1.379(4) .
C1 H1 0.9300 .
C2 C3 1.380(4) .
C2 H2 0.9300 .
C3 C4 1.393(4) .
C3 H3 0.9300 .
C4 C5 1.388(4) .
C4 H4 0.9300 .
C5 N1 1.361(4) .
C5 C6 1.475(4) .
C6 N2 1.367(3) .
C6 C7 1.387(4) .
C7 C8 1.380(4) .
C7 H7 0.9300 .
C8 C9 1.383(4) .
C8 H8 0.9300 .
C9 C10 1.389(4) .
C9 H9 0.9300 .
C10 N2 1.339(3) .
C10 H10 0.9300 .
C11 C16 1.389(4) .
C11 C12 1.395(4) .
C11 S1 1.786(3) .
C12 C13 1.392(4) .
C12 H12 0.9300 .
C13 C14 1.389(4) .
C13 H13 0.9300 .
C14 C15 1.372(4) .
C14 H14 0.9300 .
C15 C16 1.399(4) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.545(4) .
C17 S1 1.793(3) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 C17 1.545(4) 2_575
C18 H18A 0.9700 .
C18 H18B 0.9700 .
N1 Ru1 2.102(2) .
N2 Ru1 2.090(2) .
O1 S1 1.4833(19) .
Ru1 N2 2.090(2) 2_575
Ru1 N1 2.102(2) 2_575
Ru1 S1 2.2802(11) .
Ru1 S1 2.2802(11) 2_575
