#------------------------------------------------------------------------------
#$Date: 2019-11-23 08:25:22 +0200 (Sat, 23 Nov 2019) $
#$Revision: 232552 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/78/4347870.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_4347870
loop_
_publ_author_name
'Uemura, Kazuhiro'
'Uesugi, Naoyuki'
'Matsuyama, Akina'
'Ebihara, Masahiro'
'Yoshikawa, Hirofumi'
'Awaga, Kunio'
_publ_section_title
;
 Integration of Paramagnetic Diruthenium Complexes into an Extended Chain
 by Heterometallic Metal-Metal Bonds with Diplatinum Complexes.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7003
_journal_page_last               7011
_journal_paper_doi               10.1021/acs.inorgchem.6b00741
_journal_volume                  55
_journal_year                    2016
_chemical_formula_sum            'C22 H24 Cl F12 N6 O14 P2 Pt2 Ru2'
_chemical_formula_weight         1514.18
_space_group_IT_number           51
_space_group_name_Hall           '-P 2a 2a'
_space_group_name_H-M_alt        'P m m a'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P m m a'
_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            2
_cell_length_a                   20.221(5)
_cell_length_b                   10.807(7)
_cell_length_c                   12.736(11)
_cell_measurement_reflns_used    5207
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.4835
_cell_measurement_theta_min      3.0222
_cell_volume                     2783(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        CRYSTALCLEAR
_computing_molecular_graphics
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_publication_material
'Yadokari-XG 2009 (Wakita, Nemoto et al., 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 14.6199
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       dtprofit.ref
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0814
_diffrn_reflns_av_sigmaI/netI    0.0534
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            22280
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.19
_exptl_absorpt_coefficient_mu    5.737
_exptl_absorpt_correction_T_max  0.5977
_exptl_absorpt_correction_T_min  0.2779
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.807
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1418
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.188
_refine_diff_density_min         -1.451
_refine_diff_density_rms         0.212
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.685
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.685
_refine_ls_R_factor_all          0.1209
_refine_ls_R_factor_gt           0.1080
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2541
_refine_ls_wR_factor_ref         0.2591
_reflns_number_gt                3141
_reflns_number_total             3443
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic6b00741_si_004.cif
_cod_data_source_block           DarkRed
_cod_database_code               4347870
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'x+1/2, -y, -z'
'-x, y, -z'
'-x, -y, -z'
'x-1/2, y, -z'
'-x-1/2, 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
Pt1 Pt 0.7500 0.14136(6) 0.13293(6) 0.0433(3) Uani 1 2 d S
Ru1 Ru 0.7500 0.5000 -0.34856(19) 0.0467(6) Uani 1 4 d S
Ru2 Ru 0.7500 0.5000 -0.17118(19) 0.0427(5) Uani 1 4 d S
O2 O 0.8201(6) 0.3706(9) -0.3491(9) 0.058(3) Uani 1 1 d .
C5 C 0.8437(8) 0.3346(13) -0.2592(15) 0.056(4) Uani 1 1 d .
O3 O 0.8210(5) 0.3679(8) -0.1730(9) 0.049(2) Uani 1 1 d .
Cl1 Cl 0.7500 0.5000 0.0250(7) 0.079(3) Uani 1 4 d S
N2 N 0.6678(19) 0.100(3) 0.227(3) 0.059(11) Uiso 0.50 1 d P
N1 N 0.6787(7) 0.1907(13) 0.0316(10) 0.066(3) Uani 1 1 d .
H1 H 0.6426 0.1458 0.0436 0.099 Uiso 1 1 calc R
H2 H 0.6925 0.1777 -0.0338 0.099 Uiso 1 1 calc R
H3 H 0.6693 0.2706 0.0400 0.099 Uiso 1 1 calc R
C6 C 0.8991(8) 0.2365(16) -0.2606(15) 0.077(5) Uani 1 1 d .
H4 H 0.9120 0.2175 -0.1899 0.115 Uiso 1 1 calc R
H5 H 0.9365 0.2682 -0.2984 0.115 Uiso 1 1 calc R
H6 H 0.8833 0.1629 -0.2944 0.115 Uiso 1 1 calc R
O4 O 0.7500 0.5000 -0.530(2) 0.086(8) Uani 1 4 d S
P1 P 0.5000 0.0000 0.0000 0.069(2) Uani 1 4 d S
P2 P 0.2500 0.0000 0.2359(9) 0.073(3) Uani 1 4 d S
C2 C 0.6075(11) 0.0000 0.357(2) 0.072(8) Uani 1 2 d S
C1 C 0.6577(10) 0.0000 0.2739(16) 0.049(5) Uani 1 2 d S
F4 F 0.3082(11) 0.0000 0.1539(19) 0.143(9) Uani 1 2 d S
F2 F 0.4436(14) 0.0000 0.080(3) 0.203(14) Uani 1 2 d S
F5 F 0.2500 0.142(2) 0.234(6) 0.32(3) Uani 1 2 d S
F1 F 0.5277(13) 0.101(2) 0.0642(18) 0.235(12) Uani 1 1 d .
F3 F 0.315(2) 0.0000 0.308(3) 0.27(2) Uani 1 2 d S
C7 C 0.7500 0.391(4) -0.595(4) 0.124(14) Uiso 1 2 d S
C8 C 0.7500 0.425(7) -0.706(8) 0.28(4) Uiso 1 2 d S
C3 C 0.560(2) 0.098(4) 0.351(3) 0.21(2) Uani 1 1 d .
C4 C 0.643(5) 0.0000 0.469(8) 0.31(4) Uiso 1 2 d S
O1 O 0.6826(12) -0.1066(19) 0.2420(19) 0.032(5) Uiso 0.50 1 d P
O5 O 0.553(5) 0.5000 0.116(7) 0.54(7) Uiso 1 2 d S
O6 O 0.5000 0.5000 0.5000 0.85(15) Uiso 1 4 d S
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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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'
Pt Pt -1.7033 8.3905 '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'
H H 0.0000 0.0000 '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
O1 Pt1 O1 86.9(14) 2_655 8
O1 Pt1 N1 90.4(8) 2_655 7_755
O1 Pt1 N1 174.2(7) 8 7_755
O1 Pt1 N1 174.2(7) 2_655 .
O1 Pt1 N1 90.4(8) 8 .
N1 Pt1 N1 91.8(8) 7_755 .
O1 Pt1 N2 96.1(11) 2_655 .
O1 Pt1 N2 9.8(13) 8 .
N1 Pt1 N2 173.2(11) 7_755 .
N1 Pt1 N2 81.5(12) . .
O1 Pt1 N2 9.8(13) 2_655 7_755
O1 Pt1 N2 96.1(11) 8 7_755
N1 Pt1 N2 81.5(12) 7_755 7_755
N1 Pt1 N2 173.2(11) . 7_755
N2 Pt1 N2 105(2) . 7_755
O1 Pt1 Pt1 79.1(6) 2_655 2_655
O1 Pt1 Pt1 79.1(6) 8 2_655
N1 Pt1 Pt1 105.4(4) 7_755 2_655
N1 Pt1 Pt1 105.4(4) . 2_655
N2 Pt1 Pt1 77.7(10) . 2_655
N2 Pt1 Pt1 77.7(10) 7_755 2_655
O2 Ru1 O2 90.8(7) 8_565 2_665
O2 Ru1 O2 89.2(7) 8_565 .
O2 Ru1 O2 179.6(7) 2_665 .
O2 Ru1 O2 179.6(7) 8_565 7_755
O2 Ru1 O2 89.2(7) 2_665 7_755
O2 Ru1 O2 90.8(7) . 7_755
O2 Ru1 Ru2 90.2(3) 8_565 .
O2 Ru1 Ru2 90.2(3) 2_665 .
O2 Ru1 Ru2 90.2(3) . .
O2 Ru1 Ru2 90.2(3) 7_755 .
O2 Ru1 O4 89.8(3) 8_565 .
O2 Ru1 O4 89.8(3) 2_665 .
O2 Ru1 O4 89.8(3) . .
O2 Ru1 O4 89.8(3) 7_755 .
Ru2 Ru1 O4 180.000(1) . .
O3 Ru2 O3 90.3(6) . 7_755
O3 Ru2 O3 89.7(6) . 8_565
O3 Ru2 O3 178.7(7) 7_755 8_565
O3 Ru2 O3 178.7(7) . 2_665
O3 Ru2 O3 89.7(6) 7_755 2_665
O3 Ru2 O3 90.3(6) 8_565 2_665
O3 Ru2 Ru1 89.3(3) . .
O3 Ru2 Ru1 89.3(3) 7_755 .
O3 Ru2 Ru1 89.3(3) 8_565 .
O3 Ru2 Ru1 89.3(3) 2_665 .
O3 Ru2 Cl1 90.7(3) . .
O3 Ru2 Cl1 90.7(3) 7_755 .
O3 Ru2 Cl1 90.7(3) 8_565 .
O3 Ru2 Cl1 90.7(3) 2_665 .
Ru1 Ru2 Cl1 180.000(1) . .
C5 O2 Ru1 118.0(10) . .
O3 C5 O2 123.7(15) . .
O3 C5 C6 118.6(15) . .
O2 C5 C6 117.5(16) . .
C5 O3 Ru2 118.5(10) . .
O1 N2 C1 92(9) 8 .
O1 N2 Pt1 67(9) 8 .
C1 N2 Pt1 126(3) . .
C7 O4 C7 110(4) . 2_665
C7 O4 Ru1 125(2) . .
C7 O4 Ru1 125(2) 2_665 .
F1 P1 F1 95(2) 5_655 4_655
F1 P1 F1 85(2) 5_655 8
F1 P1 F1 180.0(18) 4_655 8
F1 P1 F1 179.999(3) 5_655 .
F1 P1 F1 85(2) 4_655 .
F1 P1 F1 95(2) 8 .
F1 P1 F2 94.9(11) 5_655 .
F1 P1 F2 94.9(11) 4_655 .
F1 P1 F2 85.1(11) 8 .
F1 P1 F2 85.1(11) . .
F1 P1 F2 85.1(11) 5_655 5_655
F1 P1 F2 85.1(11) 4_655 5_655
F1 P1 F2 94.9(11) 8 5_655
F1 P1 F2 94.9(11) . 5_655
F2 P1 F2 179.998(4) . 5_655
F5 P2 F5 178(6) . 2
F5 P2 F4 89.3(18) . 2
F5 P2 F4 89.3(18) 2 2
F5 P2 F4 89.3(18) . .
F5 P2 F4 89.3(18) 2 .
F4 P2 F4 97(2) 2 .
F5 P2 F3 90.6(16) . 2
F5 P2 F3 90.6(16) 2 2
F4 P2 F3 76.4(17) 2 2
F4 P2 F3 173(2) . 2
F5 P2 F3 90.6(16) . .
F5 P2 F3 90.6(16) 2 .
F4 P2 F3 173(2) 2 .
F4 P2 F3 76.4(17) . .
F3 P2 F3 110(3) 2 .
C3 C2 C3 95(5) 8 .
C3 C2 C1 115.3(19) 8 .
C3 C2 C1 115.3(19) . .
C3 C2 C4 110(3) 8 .
C3 C2 C4 110(3) . .
C1 C2 C4 110(4) . .
N2 C1 N2 119(4) 8 .
N2 C1 O1 16(2) 8 .
N2 C1 O1 123(2) . .
N2 C1 O1 123(2) 8 8
N2 C1 O1 16(2) . 8
O1 C1 O1 121(2) . 8
N2 C1 C2 117(2) 8 .
N2 C1 C2 117(2) . .
O1 C1 C2 119.0(12) . .
O1 C1 C2 119.0(12) 8 .
O4 C7 C8 110(4) . .
C7 C8 C8 105(3) . 2_665
N2 O1 C1 72(8) 8 .
N2 O1 Pt1 103(9) 8 2_655
C1 O1 Pt1 130.0(16) . 2_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 O1 1.98(2) 2_655
Pt1 O1 1.98(2) 8
Pt1 N1 2.007(13) 7_755
Pt1 N1 2.007(13) .
Pt1 N2 2.09(4) .
Pt1 N2 2.09(4) 7_755
Pt1 Pt1 3.055(2) 2_655
Ru1 O2 1.991(11) 8_565
Ru1 O2 1.991(11) 2_665
Ru1 O2 1.991(11) .
Ru1 O2 1.991(11) 7_755
Ru1 Ru2 2.259(4) .
Ru1 O4 2.31(3) .
Ru2 O3 2.025(10) .
Ru2 O3 2.025(10) 7_755
Ru2 O3 2.025(10) 8_565
Ru2 O3 2.025(10) 2_665
Ru2 Cl1 2.499(9) .
O2 C5 1.30(2) .
C5 O3 1.24(2) .
C5 C6 1.54(2) .
N2 O1 0.37(5) 8
N2 C1 1.26(4) .
O4 C7 1.44(5) .
O4 C7 1.44(5) 2_665
P1 F1 1.472(18) 5_655
P1 F1 1.472(18) 4_655
P1 F1 1.472(18) 8
P1 F1 1.472(18) .
P1 F2 1.53(2) .
P1 F2 1.53(2) 5_655
P2 F5 1.53(2) .
P2 F5 1.53(2) 2
P2 F4 1.57(2) 2
P2 F4 1.57(2) .
P2 F3 1.61(3) 2
P2 F3 1.61(3) .
C2 C3 1.43(3) 8
C2 C3 1.43(3) .
C2 C1 1.47(3) .
C2 C4 1.59(10) .
C1 N2 1.26(4) 8
C1 O1 1.32(2) .
C1 O1 1.32(2) 8
C7 C8 1.46(9) .
C8 C8 1.62(15) 2_665
O1 N2 0.37(5) 8
O1 Pt1 1.98(2) 2_655
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
O2 Ru1 Ru2 O3 -89.5(4) 8_565 .
O2 Ru1 Ru2 O3 179.8(4) 2_665 .
O2 Ru1 Ru2 O3 -0.2(4) . .
O2 Ru1 Ru2 O3 90.5(4) 7_755 .
O4 Ru1 Ru2 O3 136(100) . .
O2 Ru1 Ru2 O3 -179.8(4) 8_565 7_755
O2 Ru1 Ru2 O3 89.5(4) 2_665 7_755
O2 Ru1 Ru2 O3 -90.5(4) . 7_755
O2 Ru1 Ru2 O3 0.2(4) 7_755 7_755
O4 Ru1 Ru2 O3 46(100) . 7_755
O2 Ru1 Ru2 O3 0.2(4) 8_565 8_565
O2 Ru1 Ru2 O3 -90.5(4) 2_665 8_565
O2 Ru1 Ru2 O3 89.5(4) . 8_565
O2 Ru1 Ru2 O3 -179.8(4) 7_755 8_565
O4 Ru1 Ru2 O3 -134(100) . 8_565
O2 Ru1 Ru2 O3 90.5(4) 8_565 2_665
O2 Ru1 Ru2 O3 -0.2(4) 2_665 2_665
O2 Ru1 Ru2 O3 179.8(4) . 2_665
O2 Ru1 Ru2 O3 -89.5(4) 7_755 2_665
O4 Ru1 Ru2 O3 -44(100) . 2_665
O2 Ru1 Ru2 Cl1 -48(72) 8_565 .
O2 Ru1 Ru2 Cl1 -138(72) 2_665 .
O2 Ru1 Ru2 Cl1 42(72) . .
O2 Ru1 Ru2 Cl1 132(100) 7_755 .
O4 Ru1 Ru2 Cl1 0.0 . .
O2 Ru1 O2 C5 87.3(11) 8_565 .
O2 Ru1 O2 C5 177.3(12) 2_665 .
O2 Ru1 O2 C5 -93.1(11) 7_755 .
Ru2 Ru1 O2 C5 -2.9(11) . .
O4 Ru1 O2 C5 177.1(11) . .
Ru1 O2 C5 O3 6.8(19) . .
Ru1 O2 C5 C6 -178.6(10) . .
O2 C5 O3 Ru2 -7.1(19) . .
C6 C5 O3 Ru2 178.4(10) . .
O3 Ru2 O3 C5 93.0(11) 7_755 .
O3 Ru2 O3 C5 -85.7(11) 8_565 .
O3 Ru2 O3 C5 3.7(10) 2_665 .
Ru1 Ru2 O3 C5 3.6(10) . .
Cl1 Ru2 O3 C5 -176.4(10) . .
O1 Pt1 N2 O1 19(8) 2_655 8
N1 Pt1 N2 O1 -145(7) 7_755 8
N1 Pt1 N2 O1 -155(9) . 8
N2 Pt1 N2 O1 23(10) 7_755 8
Pt1 Pt1 N2 O1 97(9) 2_655 8
O1 Pt1 N2 C1 -56(3) 2_655 .
O1 Pt1 N2 C1 -75(9) 8 .
N1 Pt1 N2 C1 140(7) 7_755 .
N1 Pt1 N2 C1 129(3) . .
N2 Pt1 N2 C1 -52(4) 7_755 .
Pt1 Pt1 N2 C1 21(3) 2_655 .
O2 Ru1 O4 C7 134.6(3) 8_565 .
O2 Ru1 O4 C7 -134.6(3) 2_665 .
O2 Ru1 O4 C7 45.4(3) . .
O2 Ru1 O4 C7 -45.4(3) 7_755 .
Ru2 Ru1 O4 C7 -91(100) . .
O2 Ru1 O4 C7 -45.4(3) 8_565 2_665
O2 Ru1 O4 C7 45.4(3) 2_665 2_665
O2 Ru1 O4 C7 -134.6(3) . 2_665
O2 Ru1 O4 C7 134.6(3) 7_755 2_665
Ru2 Ru1 O4 C7 89(100) . 2_665
O1 N2 C1 N2 -108(9) 8 8
Pt1 N2 C1 N2 -45(6) . 8
O1 N2 C1 O1 -90(10) 8 .
Pt1 N2 C1 O1 -26(5) . .
Pt1 N2 C1 O1 63(8) . 8
O1 N2 C1 C2 100(9) 8 .
Pt1 N2 C1 C2 164(2) . .
C3 C2 C1 N2 -22(4) 8 8
C3 C2 C1 N2 -131(4) . 8
C4 C2 C1 N2 104(3) . 8
C3 C2 C1 N2 131(4) 8 .
C3 C2 C1 N2 22(4) . .
C4 C2 C1 N2 -104(3) . .
C3 C2 C1 O1 -40(4) 8 .
C3 C2 C1 O1 -149(3) . .
C4 C2 C1 O1 86(2) . .
C3 C2 C1 O1 149(3) 8 8
C3 C2 C1 O1 40(4) . 8
C4 C2 C1 O1 -86(2) . 8
C7 O4 C7 C8 0.000(7) 2_665 .
Ru1 O4 C7 C8 180.000(6) . .
O4 C7 C8 C8 0.000(6) . 2_665
N2 C1 O1 N2 -81(10) . 8
O1 C1 O1 N2 -100(9) 8 8
C2 C1 O1 N2 88(9) . 8
N2 C1 O1 Pt1 92(10) 8 2_655
N2 C1 O1 Pt1 10(4) . 2_655
O1 C1 O1 Pt1 -9(5) 8 2_655
C2 C1 O1 Pt1 180.0(17) . 2_655
