#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/75/1517526.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_1517526
loop_
_publ_author_name
'Chan, Siu-Chung'
'England, Jason'
'Wieghardt, Karl'
'Wong, Chun-Yuen'
_publ_section_title
;
 Trapping of the putative 1,2-dinitrosoarene intermediate of benzofuroxan
 tautomerization by coordination at ruthenium and exploration of its redox
 non-innocence
;
_journal_issue                   10
_journal_name_full               'Chemical Science'
_journal_page_first              3883
_journal_paper_doi               10.1039/C4SC01185F
_journal_volume                  5
_journal_year                    2014
_chemical_formula_sum            'C27 H22 Cl2 F6 N6 O2 P Ru'
_chemical_formula_weight         779.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 95.869(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.5677(7)
_cell_length_b                   14.3521(8)
_cell_length_c                   15.4809(7)
_cell_measurement_reflns_used    4246
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.8597
_cell_measurement_theta_min      3.1632
_cell_volume                     2998.7(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       '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  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13141
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.77489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.35.21'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1556
_exptl_crystal_size_max          0.79
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         6151
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0471
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0627P)²+6.5723P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1198
_refine_ls_wR_factor_ref         0.1357
_reflns_number_gt                4905
_reflns_number_total             6151
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             1516505
_cod_data_source_file            c4sc01185f2.cif
_cod_data_source_block           complex-2a-anionic-radical
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/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 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1517526
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, 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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.3900(3) 0.2578(3) 0.9106(3) 0.0310(9) Uani 1 1 d .
C2 C 0.4675(4) 0.3215(4) 0.9163(3) 0.0477(12) Uani 1 1 d .
H2 H 0.5001 0.3351 0.8678 0.057 Uiso 1 1 calc R
C3 C 0.4955(4) 0.3642(4) 0.9946(4) 0.0569(14) Uani 1 1 d .
H3 H 0.5477 0.4065 0.9991 0.068 Uiso 1 1 calc R
C4 C 0.4455(4) 0.3444(4) 1.0684(3) 0.0498(13) Uani 1 1 d .
H4 H 0.4648 0.3745 1.1206 0.060 Uiso 1 1 calc R
C5 C 0.3700(3) 0.2823(3) 1.0643(3) 0.0404(11) Uani 1 1 d .
H5 H 0.3385 0.2689 1.1135 0.048 Uiso 1 1 calc R
C6 C 0.3396(3) 0.2382(3) 0.9846(3) 0.0301(9) Uani 1 1 d .
C7 C 0.1718(3) 0.3429(3) 0.8147(3) 0.0351(10) Uani 1 1 d .
H7 H 0.2367 0.3501 0.8014 0.042 Uiso 1 1 calc R
C8 C 0.1122(4) 0.4200(3) 0.8132(3) 0.0405(11) Uani 1 1 d .
H8 H 0.1362 0.4782 0.7992 0.049 Uiso 1 1 calc R
C9 C 0.0164(4) 0.4099(3) 0.8325(3) 0.0438(12) Uani 1 1 d .
H9 H -0.0249 0.4616 0.8333 0.053 Uiso 1 1 calc R
C10 C -0.0180(3) 0.3232(3) 0.8508(3) 0.0384(10) Uani 1 1 d .
H10 H -0.0834 0.3154 0.8624 0.046 Uiso 1 1 calc R
C11 C 0.0452(3) 0.2466(3) 0.8519(2) 0.0293(9) Uani 1 1 d .
C12 C 0.0163(3) 0.1502(3) 0.8695(2) 0.0283(8) Uani 1 1 d .
C13 C -0.0784(3) 0.1245(3) 0.8864(3) 0.0373(10) Uani 1 1 d .
H13 H -0.1275 0.1695 0.8885 0.045 Uiso 1 1 calc R
C14 C -0.0992(3) 0.0324(4) 0.8999(3) 0.0406(11) Uani 1 1 d .
H14 H -0.1623 0.0145 0.9118 0.049 Uiso 1 1 calc R
C15 C -0.0262(3) -0.0328(3) 0.8958(3) 0.0382(10) Uani 1 1 d .
H15 H -0.0396 -0.0956 0.9036 0.046 Uiso 1 1 calc R
C16 C 0.0682(3) -0.0044(3) 0.8797(3) 0.0329(9) Uani 1 1 d .
H16 H 0.1177 -0.0489 0.8774 0.040 Uiso 1 1 calc R
C17 C 0.1494(3) 0.1457(3) 0.6529(3) 0.0323(9) Uani 1 1 d .
H17 H 0.1187 0.2009 0.6665 0.039 Uiso 1 1 calc R
C18 C 0.1353(4) 0.1131(4) 0.5677(3) 0.0418(11) Uani 1 1 d .
H18 H 0.0964 0.1462 0.5253 0.050 Uiso 1 1 calc R
C19 C 0.1797(4) 0.0315(4) 0.5478(3) 0.0472(12) Uani 1 1 d .
H19 H 0.1710 0.0080 0.4915 0.057 Uiso 1 1 calc R
C20 C 0.2378(4) -0.0158(3) 0.6121(3) 0.0430(11) Uani 1 1 d .
H20 H 0.2689 -0.0712 0.5993 0.052 Uiso 1 1 calc R
C21 C 0.2496(3) 0.0198(3) 0.6962(3) 0.0297(9) Uani 1 1 d .
C22 C 0.3088(3) -0.0255(3) 0.7700(3) 0.0308(9) Uani 1 1 d .
C23 C 0.3638(4) -0.1059(4) 0.7618(4) 0.0460(12) Uani 1 1 d .
H23 H 0.3630 -0.1352 0.7081 0.055 Uiso 1 1 calc R
C24 C 0.4193(4) -0.1423(4) 0.8330(4) 0.0517(13) Uani 1 1 d .
H24 H 0.4572 -0.1957 0.8278 0.062 Uiso 1 1 calc R
C25 C 0.4181(4) -0.0985(4) 0.9129(4) 0.0477(12) Uani 1 1 d .
H25 H 0.4553 -0.1217 0.9620 0.057 Uiso 1 1 calc R
C26 C 0.3606(3) -0.0197(3) 0.9179(3) 0.0407(11) Uani 1 1 d .
H26 H 0.3585 0.0089 0.9716 0.049 Uiso 1 1 calc R
C27 C 0.6246(6) 0.1167(6) 0.7786(5) 0.090(2) Uani 1 1 d .
H27A H 0.6682 0.1398 0.7375 0.109 Uiso 1 1 calc R
H27B H 0.5579 0.1375 0.7595 0.109 Uiso 1 1 calc R
Cl1 Cl 0.66039(13) 0.16228(16) 0.87883(11) 0.0830(6) Uani 1 1 d .
Cl2 Cl 0.6275(2) -0.0067(2) 0.7787(3) 0.1536(13) Uani 1 1 d .
F1 F 0.0573(3) 0.7692(3) 0.8737(4) 0.1072(17) Uani 1 1 d .
F2 F 0.2075(3) 0.8041(3) 0.9321(4) 0.1131(17) Uani 1 1 d .
F3 F 0.1881(4) 0.7481(4) 0.8009(3) 0.128(2) Uani 1 1 d .
F4 F 0.2544(4) 0.6559(4) 0.9049(4) 0.133(2) Uani 1 1 d .
F5 F 0.1016(4) 0.6295(3) 0.8447(5) 0.138(2) Uani 1 1 d .
F6 F 0.1271(6) 0.6809(5) 0.9788(4) 0.162(3) Uani 1 1 d .
N1 N 0.3535(2) 0.2093(3) 0.8357(2) 0.0314(8) Uani 1 1 d .
N2 N 0.2613(3) 0.1765(2) 0.9708(2) 0.0299(7) Uani 1 1 d .
N3 N 0.1407(2) 0.2576(2) 0.8346(2) 0.0272(7) Uani 1 1 d .
N4 N 0.0897(2) 0.0859(2) 0.8673(2) 0.0258(7) Uani 1 1 d .
N5 N 0.2056(2) 0.1003(2) 0.7161(2) 0.0274(7) Uani 1 1 d .
N6 N 0.3072(2) 0.0173(2) 0.8478(2) 0.0289(7) Uani 1 1 d .
O1 O 0.4003(2) 0.2170(3) 0.7687(2) 0.0507(9) Uani 1 1 d .
O2 O 0.2154(3) 0.1527(3) 1.0350(2) 0.0521(9) Uani 1 1 d .
P1 P 0.15684(11) 0.71293(9) 0.89128(9) 0.0457(3) Uani 1 1 d .
Ru1 Ru 0.22928(2) 0.14080(2) 0.847000(19) 0.02490(12) 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'
Cl Cl 0.1484 0.1585 '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'
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'
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
C2 C1 N1 125.6(4)
C2 C1 C6 120.1(4)
N1 C1 C6 114.3(4)
C3 C2 C1 119.2(5)
C2 C3 C4 120.6(5)
C5 C4 C3 121.1(5)
C4 C5 C6 119.2(5)
N2 C6 C5 124.9(4)
N2 C6 C1 115.4(3)
C5 C6 C1 119.7(4)
N3 C7 C8 122.9(4)
C7 C8 C9 118.8(4)
C10 C9 C8 119.5(4)
C9 C10 C11 119.8(4)
N3 C11 C10 120.3(4)
N3 C11 C12 115.0(3)
C10 C11 C12 124.7(4)
N4 C12 C13 121.3(4)
N4 C12 C11 115.1(3)
C13 C12 C11 123.6(4)
C14 C13 C12 119.6(4)
C15 C14 C13 119.3(4)
C14 C15 C16 119.5(4)
N4 C16 C15 121.6(4)
N5 C17 C18 122.6(4)
C19 C18 C17 118.7(4)
C18 C19 C20 119.3(4)
C19 C20 C21 119.7(4)
N5 C21 C20 121.1(4)
N5 C21 C22 114.7(4)
C20 C21 C22 124.2(4)
N6 C22 C23 121.1(4)
N6 C22 C21 115.5(4)
C23 C22 C21 123.3(4)
C24 C23 C22 119.9(5)
C23 C24 C25 119.1(4)
C26 C25 C24 118.6(5)
N6 C26 C25 122.5(5)
Cl1 C27 Cl2 112.2(4)
O1 N1 C1 117.9(4)
O1 N1 Ru1 128.0(3)
C1 N1 Ru1 114.0(3)
O2 N2 C6 118.8(4)
O2 N2 Ru1 127.4(3)
C6 N2 Ru1 113.7(3)
C7 N3 C11 118.7(4)
C7 N3 Ru1 124.8(3)
C11 N3 Ru1 116.5(3)
C16 N4 C12 118.6(4)
C16 N4 Ru1 126.4(3)
C12 N4 Ru1 115.0(3)
C17 N5 C21 118.6(4)
C17 N5 Ru1 125.9(3)
C21 N5 Ru1 115.4(3)
C26 N6 C22 118.7(4)
C26 N6 Ru1 125.1(3)
C22 N6 Ru1 116.1(3)
F6 P1 F5 91.2(4)
F6 P1 F4 91.1(3)
F5 P1 F4 91.2(3)
F6 P1 F1 90.5(3)
F5 P1 F1 87.1(3)
F4 P1 F1 177.8(3)
F6 P1 F2 92.2(4)
F5 P1 F2 174.5(3)
F4 P1 F2 93.0(3)
F1 P1 F2 88.6(2)
F6 P1 F3 179.0(4)
F5 P1 F3 89.7(4)
F4 P1 F3 89.3(3)
F1 P1 F3 89.2(3)
F2 P1 F3 86.8(3)
N1 Ru1 N2 81.55(14)
N1 Ru1 N3 94.70(14)
N2 Ru1 N3 87.00(13)
N1 Ru1 N6 89.24(14)
N2 Ru1 N6 98.87(14)
N3 Ru1 N6 173.37(13)
N1 Ru1 N5 95.73(13)
N2 Ru1 N5 176.09(13)
N3 Ru1 N5 96.05(13)
N6 Ru1 N5 78.22(13)
N1 Ru1 N4 171.57(13)
N2 Ru1 N4 93.66(13)
N3 Ru1 N4 78.05(13)
N6 Ru1 N4 98.39(13)
N5 Ru1 N4 89.37(12)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
C1 C2 1.389(6)
C1 N1 1.399(5)
C1 C6 1.421(6)
C2 C3 1.377(8)
C3 C4 1.417(8)
C4 C5 1.354(7)
C5 C6 1.411(6)
C6 N2 1.383(6)
C7 N3 1.341(5)
C7 C8 1.369(6)
C8 C9 1.371(7)
C9 C10 1.369(7)
C10 C11 1.392(6)
C11 N3 1.359(5)
C11 C12 1.471(6)
C12 N4 1.360(5)
C12 C13 1.387(6)
C13 C14 1.373(7)
C14 C15 1.369(7)
C15 C16 1.390(6)
C16 N4 1.347(5)
C17 N5 1.346(5)
C17 C18 1.393(6)
C18 C19 1.367(7)
C19 C20 1.384(7)
C20 C21 1.393(6)
C21 N5 1.350(5)
C21 C22 1.479(6)
C22 N6 1.354(5)
C22 C23 1.387(6)
C23 C24 1.373(7)
C24 C25 1.389(8)
C25 C26 1.380(7)
C26 N6 1.350(5)
C27 Cl1 1.708(8)
C27 Cl2 1.771(9)
F1 P1 1.573(4)
F2 P1 1.579(5)
F3 P1 1.585(4)
F4 P1 1.552(4)
F5 P1 1.550(5)
F6 P1 1.525(5)
N1 O1 1.274(4)
N1 Ru1 1.975(3)
N2 O2 1.272(5)
N2 Ru1 1.989(3)
N3 Ru1 2.060(3)
N4 Ru1 2.104(3)
N5 Ru1 2.101(3)
N6 Ru1 2.063(3)
