#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:09:52 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179914 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/09/7020997.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_7020997
loop_
_publ_author_name
'Xiang, Jing'
'Jia, Li-Hui'
'Wang, Bing-Wu'
'Yiu, Shek-Man'
'Peng, Shie-Ming'
'Wong, Wai-Yeung'
'Gao, Song'
'Lau, Tai-Chu'
_publ_section_title
;
 The synthesis, structures and magnetic properties of polynuclear
 Ru(III)-3d (3d = Mn(II/III), Ni(II), Cu(II)) compounds based on
 [Ru(III)(Q)(2)(CN)(2)](-).
;
_journal_issue                   11
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3876
_journal_page_last               3887
_journal_paper_doi               10.1039/c2dt32331a
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C54 H44 Cu N12 O8 Ru2'
_chemical_formula_weight         1254.69
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 104.175(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.9277(12)
_cell_length_b                   20.948(3)
_cell_length_c                   15.023(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2724.0(6)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       'ω and φ 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  0.0592
_diffrn_reflns_av_sigmaI/netI    0.0783
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13104
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.40
_exptl_absorpt_coefficient_mu    0.999
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            dark
_exptl_crystal_density_diffrn    1.530
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.938
_refine_diff_density_min         -1.063
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         4741
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.1046
_refine_ls_R_factor_gt           0.0701
_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)+(0.1219P)²+1.6192P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1868
_refine_ls_wR_factor_ref         0.2074
_reflns_number_gt                3218
_reflns_number_total             4741
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32331a.txt
_cod_data_source_block           wy2044wm
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        2723.9(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7020997
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.4888(8) 0.1633(3) 0.9335(5) 0.0272(16) Uani 1 1 d .
C2 C 0.6047(9) 0.3199(4) 0.7935(6) 0.0360(18) Uani 1 1 d .
C3 C 0.2264(11) 0.2388(4) 0.7313(7) 0.048(2) Uani 1 1 d .
H3A H 0.2693 0.2104 0.6969 0.057 Uiso 1 1 calc R
C4 C 0.0630(13) 0.2578(5) 0.6975(7) 0.060(3) Uani 1 1 d .
H4A H 0.0052 0.2422 0.6417 0.072 Uiso 1 1 calc R
C5 C -0.0034(11) 0.2983(4) 0.7480(6) 0.048(2) Uani 1 1 d .
H5A H -0.1065 0.3106 0.7291 0.058 Uiso 1 1 calc R
C6 C 0.0970(10) 0.3207(4) 0.8328(7) 0.048(2) Uani 1 1 d .
C7 C 0.2523(11) 0.3013(4) 0.8571(7) 0.051(2) Uani 1 1 d .
C8 C 0.3554(10) 0.3242(4) 0.9427(6) 0.043(2) Uani 1 1 d .
C9 C 0.2970(15) 0.3663(5) 0.9932(8) 0.067(3) Uani 1 1 d .
H9A H 0.3613 0.3820 1.0471 0.081 Uiso 1 1 calc R
C10 C 0.1481(14) 0.3868(6) 0.9686(8) 0.070(3) Uani 1 1 d .
H10A H 0.1126 0.4166 1.0045 0.084 Uiso 1 1 calc R
C11 C 0.0530(13) 0.3640(5) 0.8925(7) 0.061(3) Uani 1 1 d .
H11A H -0.0491 0.3777 0.8782 0.073 Uiso 1 1 calc R
C12 C 0.8531(10) 0.2489(4) 1.0042(6) 0.042(2) Uani 1 1 d .
H12A H 0.8032 0.2750 1.0379 0.050 Uiso 1 1 calc R
C13 C 1.0201(16) 0.2347(5) 1.0437(8) 0.076(4) Uani 1 1 d .
H13A H 1.0745 0.2513 1.0997 0.091 Uiso 1 1 calc R
C14 C 1.0900(12) 0.1941(4) 0.9900(7) 0.055(3) Uani 1 1 d .
H14A H 1.1935 0.1828 1.0097 0.066 Uiso 1 1 calc R
C15 C 0.9990(8) 0.1718(4) 0.9070(6) 0.0364(19) Uani 1 1 d .
C16 C 0.8405(12) 0.1900(4) 0.8778(7) 0.053(3) Uani 1 1 d .
C17 C 0.7447(9) 0.1644(4) 0.7916(6) 0.043(2) Uani 1 1 d .
C18 C 0.8059(13) 0.1250(5) 0.7395(8) 0.065(3) Uani 1 1 d .
H18A H 0.7444 0.1076 0.6860 0.078 Uiso 1 1 calc R
C19 C 0.9611(13) 0.1106(5) 0.7667(7) 0.061(3) Uani 1 1 d .
H19A H 1.0042 0.0851 0.7287 0.073 Uiso 1 1 calc R
C20 C 1.0523(11) 0.1320(4) 0.8458(7) 0.049(2) Uani 1 1 d .
H20A H 1.1557 0.1200 0.8608 0.059 Uiso 1 1 calc R
C21 C 0.8245(10) 0.0510(4) 0.0380(7) 0.052(2) Uani 1 1 d .
H21A H 0.7854 0.0927 0.0152 0.063 Uiso 1 1 calc R
H21B H 0.9268 0.0461 0.0275 0.063 Uiso 1 1 calc R
C22 C 0.8347(10) 0.0473(4) 0.1380(7) 0.053(3) Uani 1 1 d .
H22A H 0.9195 0.0741 0.1699 0.063 Uiso 1 1 calc R
H22B H 0.8596 0.0037 0.1580 0.063 Uiso 1 1 calc R
C23 C 0.6891(11) 0.0673(4) 0.1670(6) 0.050(2) Uani 1 1 d .
H23A H 0.7124 0.0705 0.2334 0.061 Uiso 1 1 calc R
H23B H 0.6568 0.1091 0.1418 0.061 Uiso 1 1 calc R
C24 C 0.4166(11) 0.0412(4) 0.1596(6) 0.049(2) Uani 1 1 d .
H24A H 0.4305 0.0392 0.2257 0.059 Uiso 1 1 calc R
H24B H 0.3920 0.0848 0.1399 0.059 Uiso 1 1 calc R
C25 C 0.2918(10) -0.0014(4) 0.1143(6) 0.049(2) Uani 1 1 d .
H25A H 0.1953 0.0127 0.1266 0.059 Uiso 1 1 calc R
H25B H 0.3129 -0.0443 0.1382 0.059 Uiso 1 1 calc R
C26 C 0.3520(19) 0.0673(7) 0.6398(8) 0.103(5) Uani 1 1 d .
C27 C 0.7010(14) 0.4791(5) 0.8480(8) 0.063(3) Uani 1 1 d .
Cu1 Cu 0.5000 0.0000 0.0000 0.0316(4) Uani 1 2 d S
N1 N 0.4606(7) 0.1170(3) 0.9665(4) 0.0371(16) Uani 1 1 d .
N2 N 0.6415(9) 0.3622(4) 0.7566(5) 0.052(2) Uani 1 1 d .
N3 N 0.3105(11) 0.2606(4) 0.8070(6) 0.055(2) Uani 1 1 d .
N4 N 0.7744(9) 0.2278(3) 0.9275(5) 0.0489(19) Uani 1 1 d .
N5 N 0.7224(8) 0.0014(3) -0.0119(5) 0.0409(17) Uani 1 1 d .
N6 N 0.5590(8) 0.0206(3) 0.1349(5) 0.0422(17) Uani 1 1 d .
O1 O 0.4995(8) 0.3018(3) 0.9608(5) 0.0582(17) Uani 1 1 d .
O2 O 0.5943(7) 0.1837(3) 0.7715(4) 0.0531(16) Uani 1 1 d .
O3 O 0.3756(8) 0.0854(3) 0.7326(4) 0.0565(17) Uani 1 1 d .
O4 O 0.610(2) 0.4679(7) 0.9057(11) 0.214(8) Uani 1 1 d .
Ru1 Ru 0.54515(7) 0.24313(3) 0.86640(4) 0.0298(2) 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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
N1 C1 Ru1 175.7(7) . .
N2 C2 Ru1 177.5(8) . .
N3 C3 C4 121.6(9) . .
N3 C3 H3A 119.2 . .
C4 C3 H3A 119.2 . .
C5 C4 C3 120.2(10) . .
C5 C4 H4A 119.9 . .
C3 C4 H4A 119.9 . .
C4 C5 C6 115.5(9) . .
C4 C5 H5A 122.2 . .
C6 C5 H5A 122.2 . .
C11 C6 C7 115.8(10) . .
C11 C6 C5 124.4(8) . .
C7 C6 C5 119.7(9) . .
N3 C7 C6 122.5(10) . .
N3 C7 C8 117.3(9) . .
C6 C7 C8 120.1(9) . .
O1 C8 C9 127.0(10) . .
O1 C8 C7 115.5(8) . .
C9 C8 C7 117.4(9) . .
C8 C9 C10 122.7(11) . .
C8 C9 H9A 118.6 . .
C10 C9 H9A 118.6 . .
C11 C10 C9 119.6(11) . .
C11 C10 H10A 120.2 . .
C9 C10 H10A 120.2 . .
C10 C11 C6 124.2(11) . .
C10 C11 H11A 117.9 . .
C6 C11 H11A 117.9 . .
N4 C12 C13 124.5(9) . .
N4 C12 H12A 117.8 . .
C13 C12 H12A 117.8 . .
C14 C13 C12 115.4(10) . .
C14 C13 H13A 122.3 . .
C12 C13 H13A 122.3 . .
C15 C14 C13 118.0(10) . .
C15 C14 H14A 121.0 . .
C13 C14 H14A 121.0 . .
C14 C15 C20 124.6(8) . .
C14 C15 C16 120.2(8) . .
C20 C15 C16 115.2(8) . .
N4 C16 C15 122.1(9) . .
N4 C16 C17 118.2(9) . .
C15 C16 C17 119.6(8) . .
C18 C17 O2 124.9(9) . .
C18 C17 C16 120.4(9) . .
O2 C17 C16 114.7(8) . .
C17 C18 C19 119.0(11) . .
C17 C18 H18A 120.5 . .
C19 C18 H18A 120.5 . .
C20 C19 C18 122.4(11) . .
C20 C19 H19A 118.8 . .
C18 C19 H19A 118.8 . .
C19 C20 C15 123.2(9) . .
C19 C20 H20A 118.4 . .
C15 C20 H20A 118.4 . .
N5 C21 C22 111.0(8) . .
N5 C21 H21A 109.4 . .
C22 C21 H21A 109.4 . .
N5 C21 H21B 109.4 . .
C22 C21 H21B 109.4 . .
H21A C21 H21B 108.0 . .
C21 C22 C23 115.4(7) . .
C21 C22 H22A 108.4 . .
C23 C22 H22A 108.4 . .
C21 C22 H22B 108.4 . .
C23 C22 H22B 108.4 . .
H22A C22 H22B 107.5 . .
N6 C23 C22 112.0(7) . .
N6 C23 H23A 109.2 . .
C22 C23 H23A 109.2 . .
N6 C23 H23B 109.2 . .
C22 C23 H23B 109.2 . .
H23A C23 H23B 107.9 . .
C25 C24 N6 108.1(7) . .
C25 C24 H24A 110.1 . .
N6 C24 H24A 110.1 . .
C25 C24 H24B 110.1 . .
N6 C24 H24B 110.1 . .
H24A C24 H24B 108.4 . .
C24 C25 N5 109.8(7) . 3_655
C24 C25 H25A 109.7 . .
N5 C25 H25A 109.7 3_655 .
C24 C25 H25B 109.7 . .
N5 C25 H25B 109.7 3_655 .
H25A C25 H25B 108.2 . .
N6 Cu1 N6 180.0 3_655 .
N6 Cu1 N5 93.7(3) 3_655 3_655
N6 Cu1 N5 86.3(3) . 3_655
N6 Cu1 N5 86.3(3) 3_655 .
N6 Cu1 N5 93.7(3) . .
N5 Cu1 N5 180.0(4) 3_655 .
C3 N3 C7 120.4(9) . .
C3 N3 Ru1 128.4(7) . .
C7 N3 Ru1 111.1(7) . .
C12 N4 C16 119.7(9) . .
C12 N4 Ru1 128.3(7) . .
C16 N4 Ru1 112.0(7) . .
C21 N5 C25 114.1(7) . 3_655
C21 N5 Cu1 117.6(5) . .
C25 N5 Cu1 104.4(5) 3_655 .
C24 N6 C23 112.0(7) . .
C24 N6 Cu1 106.7(5) . .
C23 N6 Cu1 117.0(6) . .
C8 O1 Ru1 115.3(6) . .
C17 O2 Ru1 113.4(6) . .
O1 Ru1 O2 179.3(3) . .
O1 Ru1 N4 97.7(3) . .
O2 Ru1 N4 81.6(3) . .
O1 Ru1 C1 92.0(3) . .
O2 Ru1 C1 88.1(3) . .
N4 Ru1 C1 89.4(3) . .
O1 Ru1 C2 91.2(3) . .
O2 Ru1 C2 88.7(3) . .
N4 Ru1 C2 90.1(3) . .
C1 Ru1 C2 176.8(3) . .
O1 Ru1 N3 80.7(3) . .
O2 Ru1 N3 100.0(3) . .
N4 Ru1 N3 178.4(3) . .
C1 Ru1 N3 90.6(3) . .
C2 Ru1 N3 89.9(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.145(9) .
C1 Ru1 2.078(7) .
C2 N2 1.136(10) .
C2 Ru1 2.086(8) .
C3 N3 1.283(13) .
C3 C4 1.477(15) .
C3 H3A 0.9300 .
C4 C5 1.366(14) .
C4 H4A 0.9300 .
C5 C6 1.445(13) .
C5 H5A 0.9300 .
C6 C11 1.397(14) .
C6 C7 1.404(12) .
C7 N3 1.325(12) .
C7 C8 1.467(13) .
C8 O1 1.333(10) .
C8 C9 1.349(13) .
C9 C10 1.360(15) .
C9 H9A 0.9300 .
C10 C11 1.335(14) .
C10 H10A 0.9300 .
C11 H11A 0.9300 .
C12 N4 1.273(11) .
C12 C13 1.493(16) .
C12 H12A 0.9300 .
C13 C14 1.417(15) .
C13 H13A 0.9300 .
C14 C15 1.392(12) .
C14 H14A 0.9300 .
C15 C20 1.408(12) .
C15 C16 1.427(12) .
C16 N4 1.323(11) .
C16 C17 1.467(13) .
C17 C18 1.342(13) .
C17 O2 1.363(10) .
C18 C19 1.379(14) .
C18 H18A 0.9300 .
C19 C20 1.343(13) .
C19 H19A 0.9300 .
C20 H20A 0.9300 .
C21 N5 1.463(10) .
C21 C22 1.484(13) .
C21 H21A 0.9700 .
C21 H21B 0.9700 .
C22 C23 1.527(13) .
C22 H22A 0.9700 .
C22 H22B 0.9700 .
C23 N6 1.504(11) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
C24 C25 1.459(12) .
C24 N6 1.474(11) .
C24 H24A 0.9700 .
C24 H24B 0.9700 .
C25 N5 1.512(11) 3_655
C25 H25A 0.9700 .
C25 H25B 0.9700 .
C26 O3 1.411(13) .
C27 O4 1.35(2) .
Cu1 N6 2.012(7) 3_655
Cu1 N6 2.012(7) .
Cu1 N5 2.037(7) 3_655
Cu1 N5 2.037(7) .
N3 Ru1 2.098(9) .
N4 Ru1 2.053(8) .
N5 C25 1.512(11) 3_655
O1 Ru1 1.992(7) .
O2 Ru1 2.021(6) .
