#------------------------------------------------------------------------------
#$Date: 2017-06-23 05:27:45 +0200 (vie 23 de jun de 2017) $
#$Revision: 198112 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/63/7056365.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_7056365
loop_
_publ_author_name
'Kostin, Gennadiy'
'Mikhailov, Artem Alexandrovich'
'Kuratieva, Natalia'
'Pishchur, Denis P.'
'Zharkov, Dmitry O.'
'Grin, Inga Rostislavovna'
_publ_section_title
;
 Influence of pyridine-like ligands on the structure, photochemical and
 biological properties of nitro-nitrosyl ruthenium complexes.
;
_journal_name_full               'New J. Chem.'
_journal_paper_doi               10.1039/C7NJ01602F
_journal_year                    2017
_chemical_formula_moiety         'C12 H14 N8 O11 Ru2'
_chemical_formula_sum            'C12 H14 N8 O11 Ru2'
_chemical_formula_weight         648.45
_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-2016/6
_audit_update_record
;
2017-06-09 deposited with the CCDC.
2017-06-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.4510(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.5957(5)
_cell_length_b                   14.4379(4)
_cell_length_c                   8.6771(2)
_cell_measurement_reflns_used    3919
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.45
_cell_measurement_theta_min      2.37
_cell_volume                     2153.08(10)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 3.2k'
_computing_publication_material  'Diamond 3.2k'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9851
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.501
_diffrn_reflns_theta_min         2.370
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    1.475
_exptl_absorpt_correction_T_max  0.7431
_exptl_absorpt_correction_T_min  0.5708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.000
_exptl_crystal_description       plates
_exptl_crystal_F_000             1272
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     151
_refine_ls_number_reflns         2472
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0327
_refine_ls_R_factor_gt           0.0230
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0185P)²+0.0289P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0492
_refine_ls_wR_factor_ref         0.0511
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2038
_reflns_number_total             2472
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7nj01602f2.cif
_cod_data_source_block           art002_1
_cod_database_code               7056365
_shelx_shelxl_version_number     2016/6
_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   0.809
_shelx_estimated_absorpt_t_max   0.971
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
Ru1 Ru 0.41228(2) 0.18593(2) 0.11996(2) 0.02698(7) Uani 1 1 d . . .
O3 O 0.36155(12) 0.34856(14) 0.2409(2) 0.0567(5) Uani 1 1 d . . .
N4 N 0.39826(11) 0.27452(13) -0.0856(2) 0.0328(4) Uani 1 1 d . . .
N6 N 0.34253(11) 0.26878(15) 0.1969(2) 0.0364(5) Uani 1 1 d . . .
C10 C 0.41625(16) 0.36406(18) -0.0474(3) 0.0454(6) Uani 1 1 d . . .
H10 H 0.436735 0.381430 0.066867 0.054 Uiso 1 1 calc R U .
O11 O 0.28311(11) 0.23642(15) 0.2037(2) 0.0598(5) Uani 1 1 d . . .
C12 C 0.37193(15) 0.2492(2) -0.2481(3) 0.0462(6) Uani 1 1 d . . .
C13 C 0.40664(19) 0.4311(2) -0.1639(4) 0.0638(8) Uani 1 1 d . . .
H13 H 0.419832 0.493686 -0.131847 0.077 Uiso 1 1 calc R U .
C14 C 0.3622(2) 0.3163(2) -0.3677(4) 0.0661(9) Uani 1 1 d . . .
H14 H 0.344067 0.298493 -0.481685 0.079 Uiso 1 1 calc R U .
C16 C 0.35286(19) 0.1507(2) -0.2970(3) 0.0638(9) Uani 1 1 d . . .
H16A H 0.395624 0.111059 -0.227099 0.096 Uiso 1 1 calc R U .
H16B H 0.345407 0.142723 -0.414303 0.096 Uiso 1 1 calc R U .
H16C H 0.304973 0.133578 -0.281957 0.096 Uiso 1 1 calc R U .
C18 C 0.3776(2) 0.4060(3) -0.3277(4) 0.0765(10) Uani 1 1 d . . .
H18 H 0.368394 0.451377 -0.412400 0.092 Uiso 1 1 calc R U .
O1 O 0.500000 0.25805(14) 0.250000 0.0269(4) Uani 1 2 d S T P
O2 O 0.49219(9) 0.10825(11) 0.05503(19) 0.0393(4) Uani 1 1 d . . .
O4 O 0.39020(10) 0.06488(13) 0.3687(2) 0.0522(5) Uani 1 1 d . . .
N3 N 0.43759(11) 0.10949(13) 0.3361(2) 0.0347(4) Uani 1 1 d . . .
N5 N 0.33231(11) 0.11017(14) 0.0209(2) 0.0376(5) Uani 1 1 d . . .
O5 O 0.28509(11) 0.05533(14) -0.0174(3) 0.0635(5) 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'
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
N5 Ru1 O1 172.91(7) . .
N5 Ru1 N6 90.00(9) . .
O1 Ru1 N6 89.62(7) . .
N5 Ru1 N3 88.21(8) . .
O1 Ru1 N3 84.70(6) . .
N6 Ru1 N3 88.25(7) . .
N5 Ru1 O2 95.07(7) . .
O1 Ru1 O2 85.25(5) . .
N6 Ru1 O2 174.87(7) . .
N3 Ru1 O2 91.09(7) . .
N5 Ru1 N4 98.75(8) . .
O1 Ru1 N4 88.34(6) . .
N6 Ru1 N4 91.82(7) . .
N3 Ru1 N4 173.04(7) . .
O2 Ru1 N4 88.22(7) . .
C10 N4 C12 118.2(2) . .
C10 N4 Ru1 115.58(15) . .
C12 N4 Ru1 126.17(18) . .
O11 N6 O3 120.3(2) . .
O11 N6 Ru1 119.21(17) . .
O3 N6 Ru1 120.46(16) . .
N4 C10 C13 123.4(2) . .
N4 C10 H10 118.3 . .
C13 C10 H10 118.3 . .
N4 C12 C14 119.0(3) . .
N4 C12 C16 120.5(2) . .
C14 C12 C16 120.5(3) . .
C10 C13 C18 118.3(3) . .
C10 C13 H13 120.9 . .
C18 C13 H13 120.9 . .
C18 C14 C12 121.9(3) . .
C18 C14 H14 119.1 . .
C12 C14 H14 119.1 . .
C12 C16 H16A 109.5 . .
C12 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C12 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C18 C13 119.1(3) . .
C14 C18 H18 120.4 . .
C13 C18 H18 120.4 . .
Ru1 O1 Ru1 113.56(10) . 2_655
N3 O2 Ru1 114.75(12) 2_655 .
O4 N3 O2 116.54(18) . 2_655
O4 N3 Ru1 124.22(16) . .
O2 N3 Ru1 119.24(13) 2_655 .
O5 N5 Ru1 168.8(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ru1 N5 1.781(2) .
Ru1 O1 1.9006(11) .
Ru1 N6 2.054(2) .
Ru1 N3 2.0696(19) .
Ru1 O2 2.1030(15) .
Ru1 N4 2.1284(18) .
O3 N6 1.222(3) .
N4 C10 1.345(3) .
N4 C12 1.354(3) .
N6 O11 1.222(3) .
C10 C13 1.361(3) .
C10 H10 0.9500 .
C12 C14 1.380(4) .
C12 C16 1.487(4) .
C13 C18 1.362(4) .
C13 H13 0.9500 .
C14 C18 1.344(4) .
C14 H14 0.9500 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C18 H18 0.9500 .
O2 N3 1.287(2) 2_655
O4 N3 1.209(2) .
N5 O5 1.134(2) .
