#------------------------------------------------------------------------------
#$Date: 2016-03-26 13:55:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180240 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/26/7112665.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_7112665
loop_
_publ_author_name
'Xiang, Jing'
'Jia, Li-Hui'
'Man, Wai-Lun'
'Qian, Kang'
'Yiu, Shek-Man'
'Lee, Gene-Hsiang'
'Peng, Shie-Ming'
'Gao, Song'
'Lau, Tai-Chu'
_publ_section_title
;
 Novel heterobimetallic ruthenium(III)-cobalt(II) compounds constructed
 from trans-[Ru(III)(Q)2(CN)2](-) (Q = 8-quinolinolato): synthesis,
 structures and magnetic properties.
;
_journal_issue                   30
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              8694
_journal_page_last               8696
_journal_paper_doi               10.1039/c1cc12446c
_journal_volume                  47
_journal_year                    2011
_chemical_formula_moiety         '2(C10 H6 N2 O Ru0.5), 2(C12 H10 P0.5)'
_chemical_formula_sum            'C44 H32 N4 O2 P Ru'
_chemical_formula_weight         780.78
_chemical_name_systematic
;
?
;
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-02-25
_audit_creation_method
;
Olex2 1.1
(compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.0
_cell_angle_beta                 93.451(5)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.4737(10)
_cell_length_b                   7.4234(5)
_cell_length_c                   28.4371(16)
_cell_measurement_reflns_used    4434
_cell_measurement_temperature    173.15
_cell_measurement_theta_max      28.0577
_cell_measurement_theta_min      3.1737
_cell_volume                     3471.3(4)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1270
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
1 omega -92.00 -60.00 0.5000 17.0000
omega____ theta____ kappa____ phi______ frames
- -15.4471 179.0000 270.0000 64

2 omega -37.00 10.00 0.5000 17.0000
omega____ theta____ kappa____ phi______ frames
- -15.4471 77.0000 300.0000 94

3 omega -88.00 58.00 0.5000 17.0000
omega____ theta____ kappa____ phi______ frames
- -15.4471 0.0000 90.0000 292

4 omega -41.00 57.00 0.5000 17.0000
omega____ theta____ kappa____ phi______ frames
- -15.4471 37.0000 180.0000 196

5 omega -86.00 15.00 0.5000 17.0000
omega____ theta____ kappa____ phi______ frames
- -15.4471 -77.0000 60.0000 202

6 omega -86.00 -16.00 0.5000 17.0000
omega____ theta____ kappa____ phi______ frames
- -15.4471 -77.0000 270.0000 140

7 omega -11.00 55.00 0.5000 17.0000
omega____ theta____ kappa____ phi______ frames
- 15.9940 -93.0000 321.0000 132
;
_diffrn_measurement_device_type
'Goniometer Xcalibur, detector: Sapphire3 (Gemini ultra Mo)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0039162258
_diffrn_orient_matrix_UB_12      0.0842129867
_diffrn_orient_matrix_UB_13      -0.0117391235
_diffrn_orient_matrix_UB_21      0.0296922266
_diffrn_orient_matrix_UB_22      -0.0271844167
_diffrn_orient_matrix_UB_23      -0.0155999604
_diffrn_orient_matrix_UB_31      -0.0310288357
_diffrn_orient_matrix_UB_32      -0.0364923832
_diffrn_orient_matrix_UB_33      -0.0156060540
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_av_unetI/netI     0.1447
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            17636
_diffrn_reflns_theta_full        25.09
_diffrn_reflns_theta_max         25.09
_diffrn_reflns_theta_min         3.30
_diffrn_source                   'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.544
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91537
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.32 (release 27-01-2009 CrysAlis171 .NET)
(compiled Jan 27 2009,14:17:37)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     237
_refine_ls_number_reflns         3080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.948
_refine_ls_R_factor_all          0.0731
_refine_ls_R_factor_gt           0.0367
_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)+(0.0299P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0736
_reflns_number_gt                1963
_reflns_number_total             3080
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc12446c.txt
_cod_data_source_block           1
_cod_original_cell_volume        3471.3(3)
_cod_database_code               7112665
#BEGIN Tags that were not found in dictionaries:
_cell_oxdiff_angle_alpha         89.982(4)
_cell_oxdiff_angle_beta          117.488(6)
_cell_oxdiff_angle_gamma         89.978(5)
_cell_oxdiff_length_a            31.989(2)
_cell_oxdiff_length_b            7.4239(4)
_cell_oxdiff_length_c            16.4812(9)
_cell_oxdiff_measurement_reflns_used 4364
_cell_oxdiff_volume              3472.1(3)
_reflns_odcompleteness_completeness ' 99.43'
_reflns_odcompleteness_iscentric ' 1'
_reflns_odcompleteness_theta     ' 24.97'
#END Tags that were not found in dictionaries
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y, -z+1/2'
3 'x+1/2, y+1/2, z'
4 '-x+1/2, y+1/2, -z+1/2'
5 '-x, -y, -z'
6 'x, -y, z-1/2'
7 '-x+1/2, -y+1/2, -z'
8 '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
Ru1 Ru 0.5000 0.5000 0.0000 0.02765(14) Uani 1 2 d S
P1 P 0.5000 0.23891(17) 0.2500 0.0201(3) Uani 1 2 d S
O1 O 0.58225(15) 0.6295(4) 0.04231(9) 0.0412(7) Uani 1 1 d .
N1 N 0.4098(2) 0.3837(6) 0.09241(13) 0.0621(11) Uani 1 1 d .
N2 N 0.58456(18) 0.2928(5) 0.01090(11) 0.0383(8) Uani 1 1 d .
C1 C 0.4418(2) 0.4223(5) 0.05944(14) 0.0370(10) Uani 1 1 d .
C2 C 0.5849(2) 0.1327(6) -0.00823(15) 0.0450(11) Uani 1 1 d .
H2 H 0.5426 0.1005 -0.0309 0.054 Uiso 1 1 calc R
C3 C 0.6462(2) 0.0075(7) 0.00387(13) 0.0463(10) Uani 1 1 d .
H3 H 0.6443 -0.1093 -0.0098 0.056 Uiso 1 1 calc R
C4 C 0.7097(3) 0.0532(6) 0.03571(15) 0.0471(13) Uani 1 1 d .
H4 H 0.7521 -0.0302 0.0435 0.056 Uiso 1 1 calc R
C5 C 0.7103(2) 0.2265(6) 0.05656(13) 0.0372(10) Uani 1 1 d .
C6 C 0.7692(3) 0.2921(7) 0.08881(15) 0.0519(12) Uani 1 1 d .
H6 H 0.8128 0.2160 0.0996 0.062 Uiso 1 1 calc R
C7 C 0.7659(3) 0.4604(8) 0.10509(16) 0.0604(15) Uani 1 1 d .
H7 H 0.8076 0.4997 0.1272 0.073 Uiso 1 1 calc R
C8 C 0.7041(2) 0.5820(6) 0.09120(14) 0.0478(12) Uani 1 1 d .
H8 H 0.7042 0.7009 0.1036 0.057 Uiso 1 1 calc R
C9 C 0.6428(2) 0.5261(6) 0.05918(12) 0.0390(11) Uani 1 1 d .
C10 C 0.6460(2) 0.3438(6) 0.04246(13) 0.0322(9) Uani 1 1 d .
C11 C 0.50612(19) 0.0925(5) 0.20029(11) 0.0208(8) Uani 1 1 d .
C12 C 0.5615(2) 0.1143(5) 0.16616(12) 0.0328(9) Uani 1 1 d .
H12 H 0.5969 0.2153 0.1671 0.039 Uiso 1 1 calc R
C13 C 0.5648(2) -0.0118(7) 0.13076(12) 0.0447(10) Uani 1 1 d .
H13 H 0.6027 0.0037 0.1072 0.054 Uiso 1 1 calc R
C14 C 0.5145(2) -0.1593(6) 0.12889(13) 0.0404(10) Uani 1 1 d .
H14 H 0.5183 -0.2463 0.1046 0.048 Uiso 1 1 calc R
C15 C 0.4588(2) -0.1800(5) 0.16214(13) 0.0326(9) Uani 1 1 d .
H15 H 0.4234 -0.2812 0.1609 0.039 Uiso 1 1 calc R
C16 C 0.4538(2) -0.0547(4) 0.19748(12) 0.0259(9) Uani 1 1 d .
H16 H 0.4143 -0.0688 0.2202 0.031 Uiso 1 1 calc R
C17 C 0.58704(18) 0.3839(4) 0.25719(11) 0.0192(8) Uani 1 1 d .
C18 C 0.60139(18) 0.5072(6) 0.22222(11) 0.0302(8) Uani 1 1 d .
H18 H 0.5663 0.5124 0.1945 0.036 Uiso 1 1 calc R
C19 C 0.6670(2) 0.6228(5) 0.22773(14) 0.0371(10) Uani 1 1 d .
H19 H 0.6777 0.7061 0.2035 0.045 Uiso 1 1 calc R
C20 C 0.7169(2) 0.6171(5) 0.26846(15) 0.0374(10) Uani 1 1 d .
H20 H 0.7618 0.6973 0.2722 0.045 Uiso 1 1 calc R
C21 C 0.70223(17) 0.4963(6) 0.30369(12) 0.0323(8) Uani 1 1 d .
H21 H 0.7368 0.4940 0.3316 0.039 Uiso 1 1 calc R
C22 C 0.63710(19) 0.3780(5) 0.29854(12) 0.0241(8) Uani 1 1 d .
H22 H 0.6267 0.2945 0.3228 0.029 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'
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'
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 Ru1 O1 180.00(12) 5_665 .
O1 Ru1 N2 99.03(13) . 5_665
O1 Ru1 N2 80.97(13) 5_665 5_665
O1 Ru1 N2 99.03(13) 5_665 .
O1 Ru1 N2 80.97(13) . .
O1 Ru1 C1 91.53(13) . 5_665
O1 Ru1 C1 88.47(13) 5_665 5_665
O1 Ru1 C1 91.53(13) 5_665 .
O1 Ru1 C1 88.47(13) . .
N2 Ru1 N2 180.00(17) 5_665 .
C1 Ru1 N2 89.36(13) 5_665 .
C1 Ru1 N2 90.64(13) . .
C1 Ru1 N2 89.36(13) . 5_665
C1 Ru1 N2 90.64(13) 5_665 5_665
C1 Ru1 C1 180.0(2) 5_665 .
C11 P1 C11 105.3(2) . 2_655
C11 P1 C17 110.89(14) . 2_655
C11 P1 C17 111.80(15) 2_655 2_655
C11 P1 C17 110.89(14) 2_655 .
C11 P1 C17 111.80(15) . .
C17 P1 C17 106.3(2) . 2_655
C9 O1 Ru1 114.0(3) . .
C2 N2 Ru1 128.9(3) . .
C2 N2 C10 120.3(3) . .
C10 N2 Ru1 110.8(3) . .
N1 C1 Ru1 178.4(4) . .
N2 C2 H2 119.3 . .
N2 C2 C3 121.5(4) . .
C3 C2 H2 119.3 . .
C2 C3 H3 119.9 . .
C4 C3 C2 120.2(4) . .
C4 C3 H3 119.9 . .
C3 C4 H4 120.6 . .
C3 C4 C5 118.9(4) . .
C5 C4 H4 120.6 . .
C6 C5 C4 125.8(4) . .
C6 C5 C10 117.1(4) . .
C10 C5 C4 117.1(4) . .
C5 C6 H6 119.4 . .
C7 C6 C5 121.2(4) . .
C7 C6 H6 119.4 . .
C6 C7 H7 118.3 . .
C6 C7 C8 123.4(4) . .
C8 C7 H7 118.3 . .
C7 C8 H8 120.6 . .
C9 C8 C7 118.8(4) . .
C9 C8 H8 120.6 . .
O1 C9 C8 124.7(4) . .
O1 C9 C10 117.9(3) . .
C8 C9 C10 117.5(3) . .
N2 C10 C5 122.0(4) . .
N2 C10 C9 116.0(3) . .
C5 C10 C9 122.0(4) . .
C12 C11 P1 123.7(3) . .
C12 C11 C16 119.0(3) . .
C16 C11 P1 117.3(2) . .
C11 C12 H12 120.3 . .
C13 C12 C11 119.4(3) . .
C13 C12 H12 120.3 . .
C12 C13 H13 119.4 . .
C14 C13 C12 121.3(3) . .
C14 C13 H13 119.4 . .
C13 C14 H14 120.2 . .
C15 C14 C13 119.5(4) . .
C15 C14 H14 120.2 . .
C14 C15 H15 120.0 . .
C14 C15 C16 120.1(4) . .
C16 C15 H15 120.0 . .
C11 C16 H16 119.7 . .
C15 C16 C11 120.6(3) . .
C15 C16 H16 119.7 . .
C18 C17 P1 119.0(2) . .
C18 C17 C22 120.6(3) . .
C22 C17 P1 120.3(3) . .
C17 C18 H18 120.1 . .
C19 C18 C17 119.7(3) . .
C19 C18 H18 120.1 . .
C18 C19 H19 120.0 . .
C20 C19 C18 119.9(4) . .
C20 C19 H19 120.0 . .
C19 C20 H20 119.7 . .
C21 C20 C19 120.6(3) . .
C21 C20 H20 119.7 . .
C20 C21 H21 119.9 . .
C20 C21 C22 120.3(3) . .
C22 C21 H21 119.9 . .
C17 C22 H22 120.5 . .
C21 C22 C17 118.9(3) . .
C21 C22 H22 120.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 O1 2.003(2) .
Ru1 O1 2.003(2) 5_665
Ru1 N2 2.086(3) 5_665
Ru1 N2 2.086(3) .
Ru1 C1 2.075(4) 5_665
Ru1 C1 2.075(4) .
P1 C11 1.791(3) 2_655
P1 C11 1.791(3) .
P1 C17 1.795(3) 2_655
P1 C17 1.795(3) .
O1 C9 1.326(4) .
N1 C1 1.140(4) .
N2 C2 1.307(5) .
N2 C10 1.366(4) .
C2 H2 0.9500 .
C2 C3 1.400(5) .
C3 H3 0.9500 .
C3 C4 1.383(5) .
C4 H4 0.9500 .
C4 C5 1.416(5) .
C5 C6 1.383(5) .
C5 C10 1.410(5) .
C6 H6 0.9500 .
C6 C7 1.334(6) .
C7 H7 0.9500 .
C7 C8 1.400(6) .
C8 H8 0.9500 .
C8 C9 1.381(5) .
C9 C10 1.437(6) .
C11 C12 1.381(4) .
C11 C16 1.390(4) .
C12 H12 0.9500 .
C12 C13 1.378(5) .
C13 H13 0.9500 .
C13 C14 1.373(5) .
C14 H14 0.9500 .
C14 C15 1.365(5) .
C15 H15 0.9500 .
C15 C16 1.376(4) .
C16 H16 0.9500 .
C17 C18 1.383(5) .
C17 C22 1.396(4) .
C18 H18 0.9500 .
C18 C19 1.381(5) .
C19 H19 0.9500 .
C19 C20 1.380(5) .
C20 H20 0.9500 .
C20 C21 1.377(5) .
C21 H21 0.9500 .
C21 C22 1.387(5) .
C22 H22 0.9500 .
