#------------------------------------------------------------------------------
#$Date: 2025-08-21 13:21:36 +0200 (Thu 21 de Aug de 2025) $
#$Revision: 301847 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/88/7018810.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_7018810
loop_
_publ_author_name
'Cadranel, Alejandro'
'Alborés, Pablo'
'Yamazaki, Shiori'
'Kleiman, Valeria D.'
'Baraldo, Luis M.'
_publ_section_title
;
 Efficient energy transfer via the cyanide bridge in dinuclear complexes
 containing Ru(ii) polypyridine moieties.
;
_journal_issue                   17
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5343
_journal_page_last               5350
_journal_paper_doi               10.1039/c2dt11869f
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C21 H18 F6 N9 P Ru S'
_chemical_formula_weight         674.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.312(2)
_cell_angle_beta                 81.518(2)
_cell_angle_gamma                73.325(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6230(2)
_cell_length_b                   10.4796(2)
_cell_length_c                   14.7558(4)
_cell_measurement_reflns_used    12784
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      28.7493
_cell_measurement_theta_min      3.6246
_cell_volume                     1263.36(5)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            20783
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.63
_exptl_absorpt_coefficient_mu    0.842
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.807
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.1708
_exptl_crystal_size_mid          0.1092
_exptl_crystal_size_min          0.0393
_refine_diff_density_max         1.773
_refine_diff_density_min         -0.587
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         5148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0372
_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)+(0.0601P)²+0.9090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.1019
_reflns_number_gt                4392
_reflns_number_total             5148
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt11869f.txt
_cod_data_source_block           2b
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7018810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.12620(3) 0.22621(2) 0.699210(18) 0.03587(10) Uani 1 1 d .
P1 P -0.25034(13) 0.27044(10) 1.04751(8) 0.0544(2) Uani 1 1 d .
S1 S 0.52463(14) -0.19399(11) 0.62731(9) 0.0671(3) Uani 1 1 d .
F2 F -0.3956(4) 0.2058(3) 1.0819(2) 0.0937(9) Uani 1 1 d .
F3 F -0.2028(4) 0.2598(3) 1.14886(19) 0.0870(8) Uani 1 1 d .
F4 F -0.3743(3) 0.4132(2) 1.0757(2) 0.0858(8) Uani 1 1 d .
F1 F -0.1306(4) 0.1283(3) 1.0264(2) 0.0907(9) Uani 1 1 d .
N8 N 0.2886(3) 0.3399(3) 0.66304(18) 0.0391(6) Uani 1 1 d .
N7 N 0.2352(3) 0.3206(3) 0.85880(18) 0.0384(6) Uani 1 1 d .
N3 N 0.0248(3) 0.2424(3) 0.58005(19) 0.0419(6) Uani 1 1 d .
C1 C 0.3911(4) -0.0493(4) 0.6434(2) 0.0461(8) Uani 1 1 d .
C21 C 0.1849(4) 0.4456(3) 0.8110(2) 0.0371(6) Uani 1 1 d .
H21 H 0.2024 0.5157 0.8466 0.045 Uiso 1 1 calc R
N6 N 0.2224(3) 0.2081(3) 0.82206(19) 0.0404(6) Uani 1 1 d .
N4 N -0.0397(3) 0.3968(3) 0.75314(18) 0.0373(6) Uani 1 1 d .
F6 F -0.2982(4) 0.2851(3) 0.9484(2) 0.0909(9) Uani 1 1 d .
N5 N 0.0139(3) 0.4796(3) 0.80058(18) 0.0383(6) Uani 1 1 d .
C14 C -0.1096(4) 0.5843(3) 0.8350(3) 0.0495(8) Uani 1 1 d .
H14 H -0.1013 0.6528 0.8702 0.059 Uiso 1 1 calc R
N9 N 0.2843(3) 0.4376(2) 0.72201(18) 0.0372(6) Uani 1 1 d .
C6 C -0.1208(4) 0.1023(3) 0.6632(3) 0.0459(8) Uani 1 1 d .
N2 N -0.0383(3) 0.1182(3) 0.73184(19) 0.0416(6) Uani 1 1 d .
C18 C 0.4020(4) 0.4980(4) 0.6941(3) 0.0466(8) Uani 1 1 d .
H18 H 0.4233 0.5661 0.7239 0.056 Uiso 1 1 calc R
F5 F -0.1117(4) 0.3415(3) 1.0173(2) 0.0979(9) Uani 1 1 d .
N1 N 0.2977(4) 0.0554(3) 0.6542(2) 0.0533(8) Uani 1 1 d .
C20 C 0.4097(4) 0.3420(4) 0.5972(2) 0.0504(8) Uani 1 1 d .
H20 H 0.4416 0.2859 0.5466 0.061 Uiso 1 1 calc R
C15 C 0.3190(4) 0.2922(4) 0.9311(2) 0.0496(8) Uani 1 1 d .
H15 H 0.3447 0.3527 0.9662 0.060 Uiso 1 1 calc R
C7 C -0.0845(4) 0.1715(3) 0.5777(3) 0.0448(8) Uani 1 1 d .
C19 C 0.4832(5) 0.4398(4) 0.6137(3) 0.0578(10) Uani 1 1 d .
H19 H 0.5701 0.4607 0.5771 0.069 Uiso 1 1 calc R
C16 C 0.3581(5) 0.1585(4) 0.9425(3) 0.0587(10) Uani 1 1 d .
H16 H 0.4148 0.1089 0.9874 0.070 Uiso 1 1 calc R
C8 C -0.1529(5) 0.1674(4) 0.4987(3) 0.0566(10) Uani 1 1 d .
H8 H -0.2249 0.1164 0.4978 0.068 Uiso 1 1 calc R
C3 C -0.1739(5) -0.0149(5) 0.8297(3) 0.0677(12) Uani 1 1 d .
H3 H -0.1898 -0.0541 0.8868 0.081 Uiso 1 1 calc R
C2 C -0.0659(5) 0.0600(4) 0.8127(3) 0.0551(9) Uani 1 1 d .
H2 H -0.0094 0.0708 0.8595 0.066 Uiso 1 1 calc R
C13 C -0.2475(5) 0.5708(4) 0.8086(3) 0.0610(10) Uani 1 1 d .
H13 H -0.3525 0.6282 0.8213 0.073 Uiso 1 1 calc R
C5 C -0.2313(5) 0.0284(4) 0.6766(3) 0.0628(11) Uani 1 1 d .
H5 H -0.2873 0.0185 0.6293 0.075 Uiso 1 1 calc R
C11 C 0.0601(5) 0.3116(4) 0.5051(3) 0.0551(9) Uani 1 1 d .
H11 H 0.1326 0.3620 0.5069 0.066 Uiso 1 1 calc R
C9 C -0.1148(5) 0.2381(5) 0.4221(3) 0.0664(11) Uani 1 1 d .
H9 H -0.1610 0.2364 0.3693 0.080 Uiso 1 1 calc R
C12 C -0.1999(4) 0.4527(4) 0.7583(3) 0.0511(8) Uani 1 1 d .
H12 H -0.2707 0.4181 0.7320 0.061 Uiso 1 1 calc R
C17 C 0.2968(5) 0.1103(4) 0.8736(3) 0.0533(9) Uani 1 1 d .
H17 H 0.3068 0.0208 0.8651 0.064 Uiso 1 1 calc R
C4 C -0.2584(6) -0.0313(5) 0.7613(3) 0.0705(12) Uani 1 1 d .
H4 H -0.3325 -0.0816 0.7715 0.085 Uiso 1 1 calc R
C10 C -0.0060(6) 0.3118(5) 0.4255(3) 0.0659(11) Uani 1 1 d .
H10 H 0.0222 0.3608 0.3748 0.079 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 0.0033 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'
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
N1 Ru1 N2 88.69(12)
N1 Ru1 N4 175.92(11)
N2 Ru1 N4 91.95(10)
N1 Ru1 N3 90.88(12)
N2 Ru1 N3 78.78(11)
N4 Ru1 N3 93.19(10)
N1 Ru1 N6 89.68(12)
N2 Ru1 N6 99.49(11)
N4 Ru1 N6 86.24(10)
N3 Ru1 N6 178.17(11)
N1 Ru1 N8 92.26(11)
N2 Ru1 N8 178.11(11)
N4 Ru1 N8 87.22(10)
N3 Ru1 N8 99.56(11)
N6 Ru1 N8 82.16(10)
F1 P1 F6 91.88(16)
F1 P1 F5 93.00(19)
F6 P1 F5 91.10(18)
F1 P1 F2 89.97(18)
F6 P1 F2 90.35(18)
F5 P1 F2 176.65(18)
F1 P1 F3 89.52(15)
F6 P1 F3 178.45(16)
F5 P1 F3 88.14(18)
F2 P1 F3 90.34(18)
F1 P1 F4 176.44(18)
F6 P1 F4 91.29(16)
F5 P1 F4 88.58(17)
F2 P1 F4 88.38(16)
F3 P1 F4 87.34(16)
C20 N8 N9 104.9(3)
C20 N8 Ru1 137.6(2)
N9 N8 Ru1 117.40(19)
C15 N7 N6 111.3(3)
C15 N7 C21 128.7(3)
N6 N7 C21 119.2(2)
C11 N3 C7 118.1(3)
C11 N3 Ru1 126.3(2)
C7 N3 Ru1 115.6(2)
N1 C1 S1 178.8(4)
N7 C21 N5 111.4(2)
N7 C21 N9 109.4(2)
N5 C21 N9 110.2(3)
C17 N6 N7 104.9(3)
C17 N6 Ru1 136.8(2)
N7 N6 Ru1 117.73(19)
C12 N4 N5 104.7(3)
C12 N4 Ru1 136.8(2)
N5 N4 Ru1 118.47(19)
C14 N5 N4 111.8(3)
C14 N5 C21 128.9(3)
N4 N5 C21 119.3(2)
N5 C14 C13 106.9(3)
C18 N9 N8 111.7(3)
C18 N9 C21 127.9(3)
N8 N9 C21 119.0(2)
N2 C6 C5 121.1(4)
N2 C6 C7 114.6(3)
C5 C6 C7 124.3(3)
C2 N2 C6 118.6(3)
C2 N2 Ru1 125.4(2)
C6 N2 Ru1 116.0(2)
N9 C18 C19 106.4(3)
C1 N1 Ru1 168.6(3)
N8 C20 C19 110.9(3)
N7 C15 C16 106.6(3)
N3 C7 C8 120.9(4)
N3 C7 C6 114.8(3)
C8 C7 C6 124.3(3)
C18 C19 C20 106.1(3)
C15 C16 C17 106.1(3)
C9 C8 C7 120.4(4)
C2 C3 C4 119.2(4)
N2 C2 C3 122.8(4)
C14 C13 C12 105.9(3)
C6 C5 C4 119.4(4)
N3 C11 C10 123.1(4)
C8 C9 C10 118.4(4)
N4 C12 C13 110.8(3)
N6 C17 C16 111.0(3)
C3 C4 C5 118.9(4)
C11 C10 C9 119.1(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Ru1 N1 2.034(3)
Ru1 N2 2.048(3)
Ru1 N4 2.051(3)
Ru1 N3 2.056(3)
Ru1 N6 2.081(3)
Ru1 N8 2.084(3)
P1 F1 1.565(3)
P1 F6 1.567(3)
P1 F5 1.582(3)
P1 F2 1.597(3)
P1 F3 1.599(3)
P1 F4 1.601(3)
S1 C1 1.622(4)
N8 C20 1.322(4)
N8 N9 1.363(4)
N7 C15 1.350(4)
N7 N6 1.360(4)
N7 C21 1.441(4)
N3 C11 1.339(5)
N3 C7 1.362(4)
C1 N1 1.161(5)
C21 N5 1.444(4)
C21 N9 1.451(4)
N6 C17 1.317(4)
N4 C12 1.328(4)
N4 N5 1.357(4)
N5 C14 1.348(4)
C14 C13 1.351(5)
N9 C18 1.350(4)
C6 N2 1.362(4)
C6 C5 1.379(5)
C6 C7 1.465(5)
N2 C2 1.335(5)
C18 C19 1.359(5)
C20 C19 1.397(5)
C15 C16 1.352(5)
C7 C8 1.389(5)
C16 C17 1.389(5)
C8 C9 1.374(6)
C3 C2 1.371(5)
C3 C4 1.372(6)
C13 C12 1.398(5)
C5 C4 1.391(6)
C11 C10 1.379(5)
C9 C10 1.383(6)
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 PubChem 139158171
