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#$Date: 2019-11-17 10:56:17 +0200 (Sun, 17 Nov 2019) $
#$Revision: 229456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/50/7045069.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_7045069
loop_
_publ_author_name
'Cheng, Ming-Chuan'
'Hua, Shao-An'
'Lv, Qiying'
'Sigrist, Marc'
'Lee, Gene-Hsiang'
'Liu, Yu-Chiao'
'Chiang, Ming-Hsi'
'Peng, Shie-Ming'
_publ_section_title
;
 Stepwise synthesis of the heterotrimetallic chains
 [MRu₂(dpa)₄X₂]<sup>0/1+</sup> using
 group 7 to group 12 transition metal ions and
 [Ru₂(dpa)₄Cl].
;
_journal_issue                   5
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1422
_journal_page_last               1434
_journal_paper_doi               10.1039/c7dt04114d
_journal_volume                  47
_journal_year                    2018
_chemical_formula_sum            'C44 H39 Ag Cl5 N12 O2 Ru2'
_chemical_formula_weight         1255.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-26 deposited with the CCDC.
2017-12-18 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.8009(11)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.1716(7)
_cell_length_b                   16.5217(6)
_cell_length_c                   15.6164(5)
_cell_measurement_reflns_used    9788
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.24
_cell_volume                     4682.5(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19416
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_min         2.382
_exptl_absorpt_coefficient_mu    1.389
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6589
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       block
_exptl_crystal_F_000             2492
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.186
_refine_diff_density_max         0.712
_refine_diff_density_min         -0.874
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5381
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0282
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0424P)²+8.8483P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0753
_refine_ls_wR_factor_ref         0.0783
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4787
_reflns_number_total             5381
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt04114d2.cif
_cod_data_source_block           ic18052
_cod_depositor_comments
'Adding full bibliography for 7045062--7045073.cif.'
_cod_database_code               7045069
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
_shelx_estimated_absorpt_t_min   0.741
_shelx_estimated_absorpt_t_max   0.782
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ru1 Ru 0.5000 0.90902(2) 0.2500 0.01678(8) Uani 1 2 d S T P . .
Ru2 Ru 0.5000 0.77100(2) 0.2500 0.01431(8) Uani 1 2 d S T P . .
Ag1 Ag 0.5000 0.60239(2) 0.2500 0.02519(8) Uani 1 2 d S T P . .
Cl1 Cl 0.5000 0.44863(6) 0.2500 0.0370(2) Uani 1 2 d S T P . .
O1 O 0.5000 1.03980(18) 0.2500 0.0412(7) Uani 1 2 d S T P . .
O2 O 0.4319(4) 1.1184(4) 0.2903(5) 0.085(2) Uani 0.5 1 d . . P A -1
N1 N 0.55861(11) 0.90418(12) 0.15821(14) 0.0195(4) Uani 1 1 d . . . . .
N2 N 0.58897(11) 0.77181(12) 0.20493(14) 0.0180(4) Uani 1 1 d . . . . .
N3 N 0.61713(12) 0.63656(13) 0.23877(14) 0.0229(4) Uani 1 1 d . . . . .
N4 N 0.60209(11) 0.90469(12) 0.35110(14) 0.0191(4) Uani 1 1 d . . . . .
N5 N 0.57016(11) 0.77530(12) 0.38145(13) 0.0189(4) Uani 1 1 d . . . . .
N6 N 0.55679(11) 0.63968(13) 0.41218(14) 0.0229(4) Uani 1 1 d . . . . .
C1 C 0.56154(14) 0.96858(16) 0.10567(18) 0.0263(5) Uani 1 1 d . . . . .
H1 H 0.5337 1.0155 0.1086 0.032 Uiso 1 1 calc R U . . .
C2 C 0.60295(15) 0.96920(18) 0.04827(19) 0.0315(6) Uani 1 1 d . . . . .
H2 H 0.6047 1.0158 0.0134 0.038 Uiso 1 1 calc R U . . .
C3 C 0.64228(16) 0.89973(18) 0.0426(2) 0.0318(6) Uani 1 1 d . . . . .
H3 H 0.6711 0.8984 0.0032 0.038 Uiso 1 1 calc R U . . .
C4 C 0.63937(14) 0.83331(16) 0.09386(18) 0.0253(5) Uani 1 1 d . . . . .
H4 H 0.6654 0.7855 0.0893 0.030 Uiso 1 1 calc R U . . .
C5 C 0.59743(13) 0.83603(15) 0.15381(16) 0.0195(5) Uani 1 1 d . . . . .
C6 C 0.64211(13) 0.71082(16) 0.23023(15) 0.0196(5) Uani 1 1 d . . . . .
C7 C 0.71797(15) 0.72627(18) 0.25147(18) 0.0278(6) Uani 1 1 d . . . . .
H7 H 0.7355 0.7799 0.2502 0.033 Uiso 1 1 calc R U . . .
C8 C 0.76663(16) 0.6619(2) 0.27423(19) 0.0345(7) Uani 1 1 d . . . . .
H8 H 0.8179 0.6708 0.2867 0.041 Uiso 1 1 calc R U . . .
C9 C 0.74038(16) 0.5849(2) 0.27869(19) 0.0360(7) Uani 1 1 d . . . . .
H9 H 0.7728 0.5397 0.2922 0.043 Uiso 1 1 calc R U . . .
C10 C 0.66560(16) 0.57502(17) 0.26303(18) 0.0295(6) Uani 1 1 d . . . . .
H10 H 0.6477 0.5226 0.2697 0.035 Uiso 1 1 calc R U . . .
C11 C 0.65285(14) 0.96398(16) 0.35976(18) 0.0248(5) Uani 1 1 d . . . . .
H11 H 0.6402 1.0093 0.3203 0.030 Uiso 1 1 calc R U . . .
C12 C 0.72159(14) 0.96114(17) 0.42306(19) 0.0299(6) Uani 1 1 d . . . . .
H12 H 0.7562 1.0032 0.4269 0.036 Uiso 1 1 calc R U . . .
C13 C 0.73952(14) 0.89520(18) 0.48160(19) 0.0295(6) Uani 1 1 d . . . . .
H13 H 0.7865 0.8925 0.5269 0.035 Uiso 1 1 calc R U . . .
C14 C 0.68909(14) 0.83394(17) 0.47374(18) 0.0249(5) Uani 1 1 d . . . . .
H14 H 0.7006 0.7895 0.5144 0.030 Uiso 1 1 calc R U . . .
C15 C 0.61976(13) 0.83782(15) 0.40426(16) 0.0193(5) Uani 1 1 d . . . . .
C16 C 0.57089(13) 0.71493(16) 0.44449(16) 0.0204(5) Uani 1 1 d . . . . .
C17 C 0.58215(16) 0.73219(18) 0.53571(18) 0.0295(6) Uani 1 1 d . . . . .
H17 H 0.5883 0.7865 0.5569 0.035 Uiso 1 1 calc R U . . .
C18 C 0.58421(16) 0.6692(2) 0.59435(19) 0.0367(7) Uani 1 1 d . . . . .
H18 H 0.5930 0.6795 0.6568 0.044 Uiso 1 1 calc R U . . .
C19 C 0.57333(16) 0.5907(2) 0.5617(2) 0.0364(7) Uani 1 1 d . . . . .
H19 H 0.5766 0.5462 0.6013 0.044 Uiso 1 1 calc R U . . .
C20 C 0.55766(15) 0.57925(18) 0.4701(2) 0.0313(6) Uani 1 1 d . . . . .
H20 H 0.5469 0.5260 0.4467 0.038 Uiso 1 1 calc R U . . .
C21 C 0.4850(3) 1.1078(3) 0.2620(5) 0.0346(15) Uani 0.5 1 d . . P A -1
C22 C 0.5135(5) 1.1778(4) 0.2236(8) 0.068(3) Uani 0.5 1 d . . P A -1
H22A H 0.5668 1.1824 0.2533 0.101 Uiso 0.5 1 calc R U P A -1
H22B H 0.4893 1.2275 0.2337 0.101 Uiso 0.5 1 calc R U P A -1
H22C H 0.5032 1.1696 0.1586 0.101 Uiso 0.5 1 calc R U P A -1
C23 C 0.3981(2) 0.3206(3) 0.0791(3) 0.0619(11) Uani 1 1 d D . . . .
H23A H 0.4320 0.2773 0.0733 0.074 Uiso 0.824(5) 1 calc R U P B 1
H23B H 0.4266 0.3581 0.1271 0.074 Uiso 0.824(5) 1 calc R U P B 1
H23C H 0.4437 0.3450 0.1205 0.074 Uiso 0.176(5) 1 calc R U P B 2
H23D H 0.4075 0.2631 0.0689 0.074 Uiso 0.176(5) 1 calc R U P B 2
Cl2 Cl 0.36669(6) 0.37418(6) -0.02403(7) 0.0632(3) Uani 1 1 d . . . . .
Cl3 Cl 0.32785(8) 0.27705(19) 0.11246(12) 0.0838(7) Uani 0.824(5) 1 d D . P B 1
Cl3' Cl 0.3236(4) 0.3307(9) 0.1226(6) 0.0838(7) Uani 0.176(5) 1 d D . P B 2
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'
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'
Ag Ag -0.8971 1.1015 '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'
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 176.07(11) 2_655 .
N4 Ru1 N1 93.46(8) 2_655 .
N4 Ru1 N1 86.38(8) . .
N4 Ru1 N1 86.38(8) 2_655 2_655
N4 Ru1 N1 93.47(8) . 2_655
N1 Ru1 N1 175.62(11) . 2_655
N4 Ru1 O1 91.97(5) 2_655 .
N4 Ru1 O1 91.97(5) . .
N1 Ru1 O1 92.19(5) . .
N1 Ru1 O1 92.19(5) 2_655 .
N4 Ru1 Ru2 88.03(5) 2_655 .
N4 Ru1 Ru2 88.03(5) . .
N1 Ru1 Ru2 87.81(5) . .
N1 Ru1 Ru2 87.81(5) 2_655 .
O1 Ru1 Ru2 180.0 . .
N2 Ru2 N2 179.25(11) 2_655 .
N2 Ru2 N5 89.63(8) 2_655 2_655
N2 Ru2 N5 90.34(8) . 2_655
N2 Ru2 N5 90.34(8) 2_655 .
N2 Ru2 N5 89.63(8) . .
N5 Ru2 N5 176.05(12) 2_655 .
N2 Ru2 Ru1 89.63(6) 2_655 .
N2 Ru2 Ru1 89.62(6) . .
N5 Ru2 Ru1 88.03(6) 2_655 .
N5 Ru2 Ru1 88.02(6) . .
N2 Ru2 Ag1 90.37(6) 2_655 .
N2 Ru2 Ag1 90.38(6) . .
N5 Ru2 Ag1 91.97(6) 2_655 .
N5 Ru2 Ag1 91.98(6) . .
Ru1 Ru2 Ag1 180.0 . .
N3 Ag1 N3 152.51(10) . 2_655
N3 Ag1 N6 88.85(7) . 2_655
N3 Ag1 N6 84.40(7) 2_655 2_655
N3 Ag1 N6 84.40(7) . .
N3 Ag1 N6 88.85(7) 2_655 .
N6 Ag1 N6 151.35(10) 2_655 .
N3 Ag1 Cl1 103.75(5) . .
N3 Ag1 Cl1 103.74(5) 2_655 .
N6 Ag1 Cl1 104.32(5) 2_655 .
N6 Ag1 Cl1 104.32(5) . .
N3 Ag1 Ru2 76.25(5) . .
N3 Ag1 Ru2 76.26(5) 2_655 .
N6 Ag1 Ru2 75.68(5) 2_655 .
N6 Ag1 Ru2 75.68(5) . .
Cl1 Ag1 Ru2 180.0 . .
C21 O1 Ru1 160.8(3) . .
C1 N1 C5 119.2(2) . .
C1 N1 Ru1 121.45(17) . .
C5 N1 Ru1 119.30(16) . .
C5 N2 C6 120.8(2) . .
C5 N2 Ru2 118.35(16) . .
C6 N2 Ru2 120.77(16) . .
C6 N3 C10 118.9(2) . .
C6 N3 Ag1 127.00(16) . .
C10 N3 Ag1 112.50(18) . .
C11 N4 C15 119.8(2) . .
C11 N4 Ru1 121.30(17) . .
C15 N4 Ru1 118.67(16) . .
C15 N5 C16 120.4(2) . .
C15 N5 Ru2 117.40(16) . .
C16 N5 Ru2 122.13(16) . .
C16 N6 C20 118.7(2) . .
C16 N6 Ag1 125.67(16) . .
C20 N6 Ag1 114.05(18) . .
N1 C1 C2 123.1(3) . .
C1 C2 C3 118.3(3) . .
C4 C3 C2 119.9(3) . .
C3 C4 C5 120.0(2) . .
N1 C5 N2 116.2(2) . .
N1 C5 C4 119.6(2) . .
N2 C5 C4 124.0(2) . .
N3 C6 N2 115.9(2) . .
N3 C6 C7 121.2(2) . .
N2 C6 C7 122.7(2) . .
C8 C7 C6 118.8(3) . .
C9 C8 C7 119.7(3) . .
C8 C9 C10 118.3(3) . .
N3 C10 C9 122.8(3) . .
N4 C11 C12 122.7(3) . .
C11 C12 C13 118.5(2) . .
C14 C13 C12 119.9(2) . .
C13 C14 C15 119.5(3) . .
N4 C15 N5 116.0(2) . .
N4 C15 C14 119.4(2) . .
N5 C15 C14 124.4(2) . .
N6 C16 N5 116.3(2) . .
N6 C16 C17 121.3(2) . .
N5 C16 C17 122.3(2) . .
C18 C17 C16 119.0(3) . .
C17 C18 C19 119.6(3) . .
C20 C19 C18 117.9(3) . .
N6 C20 C19 123.3(3) . .
O1 C21 O2 117.0(5) . .
O1 C21 C22 122.2(5) . .
O2 C21 C22 118.9(6) . .
Cl3 C23 Cl2 114.2(2) . .
Cl2 C23 Cl3' 102.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N4 2.083(2) 2_655
Ru1 N4 2.083(2) .
Ru1 N1 2.088(2) .
Ru1 N1 2.088(2) 2_655
Ru1 O1 2.161(3) .
Ru1 Ru2 2.2803(4) .
Ru2 N2 2.0441(19) 2_655
Ru2 N2 2.0442(19) .
Ru2 N5 2.061(2) 2_655
Ru2 N5 2.061(2) .
Ru2 Ag1 2.7858(4) .
Ag1 N3 2.376(2) .
Ag1 N3 2.376(2) 2_655
Ag1 N6 2.490(2) 2_655
Ag1 N6 2.490(2) .
Ag1 Cl1 2.5403(10) .
O1 C21 1.189(6) .
O2 C21 1.248(7) .
N1 C1 1.356(3) .
N1 C5 1.364(3) .
N2 C5 1.369(3) .
N2 C6 1.396(3) .
N3 C6 1.339(3) .
N3 C10 1.347(3) .
N4 C11 1.357(3) .
N4 C15 1.358(3) .
N5 C15 1.371(3) .
N5 C16 1.398(3) .
N6 C16 1.336(3) .
N6 C20 1.344(3) .
C1 C2 1.376(4) .
C2 C3 1.392(4) .
C3 C4 1.370(4) .
C4 C5 1.418(3) .
C6 C7 1.407(4) .
C7 C8 1.383(4) .
C8 C9 1.379(5) .
C9 C10 1.384(4) .
C11 C12 1.370(4) .
C12 C13 1.392(4) .
C13 C14 1.378(4) .
C14 C15 1.421(3) .
C16 C17 1.400(4) .
C17 C18 1.379(4) .
C18 C19 1.383(5) .
C19 C20 1.377(4) .
C21 C22 1.485(9) .
C23 Cl3 1.749(4) .
C23 Cl2 1.765(4) .
C23 Cl3' 1.776(7) .
