#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:47:22 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179815 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/11/7011186.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_7011186
loop_
_publ_author_name
'Paolo Passaniti'
'Wesley R. Browne'
'Fiona C. Lynch'
'Donal Hughes'
'Mark Nieuwenhuyzen'
'Paraic James'
'Mauro Maestri'
'Johannes G. Vos'
_publ_section_title
;
 Synthesis, spectroscopic and electrochemical properties of mononuclear
 and dinuclear bis(bipy)ruthenium(II) complexes containing
 dimethoxyphenyl(pyridin-2-yl)-1,2,4-triazole ligands
;
_journal_issue                   8
_journal_name_full               'J. Chem. Soc., Dalton Trans.'
_journal_page_first              1740
_journal_page_last               1746
_journal_paper_doi               10.1039/b108728m
_journal_year                    2002
_chemical_formula_sum            'C15 H14 N4 O2'
_chemical_formula_weight         282.30
_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                 96.96(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.664(2)
_cell_length_b                   17.689(7)
_cell_length_c                   15.057(3)
_cell_measurement_temperature    293(2)
_cell_volume                     2819.4(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens P4'
_diffrn_measurement_method       'omega 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  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            3763
_diffrn_reflns_theta_full        22.19
_diffrn_reflns_theta_max         22.19
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.85
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.250
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     383
_refine_ls_number_reflns         3540
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.1165
_refine_ls_R_factor_gt           0.0705
_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)+(0.0844P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                2259
_reflns_number_total             3540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b108728m.txt
_cod_data_source_block           donal3
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7011186
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
_atom_site_disorder_assembly
_atom_site_disorder_group
N1A N -0.0844(4) 0.1012(2) 0.5776(3) 0.0428(10) Uani 1 1 d . . .
C2A C -0.1465(5) 0.1172(3) 0.4967(3) 0.0562(15) Uani 1 1 d . . .
H2A H -0.1477 0.1671 0.4773 0.067 Uiso 1 1 calc R . .
C3A C -0.2086(5) 0.0639(3) 0.4408(4) 0.0589(16) Uani 1 1 d . . .
H3A H -0.2519 0.0780 0.3860 0.071 Uiso 1 1 calc R . .
C4A C -0.2050(4) -0.0101(3) 0.4677(3) 0.0475(13) Uani 1 1 d . . .
H4A H -0.2444 -0.0474 0.4307 0.057 Uiso 1 1 calc R . .
C5A C -0.1424(4) -0.0286(3) 0.5503(3) 0.0410(12) Uani 1 1 d . . .
H5A H -0.1400 -0.0784 0.5702 0.049 Uiso 1 1 calc R . .
C6A C -0.0826(4) 0.0283(3) 0.6034(3) 0.0354(11) Uani 1 1 d . . .
C7A C -0.0105(4) 0.0120(3) 0.6908(3) 0.0347(11) Uani 1 1 d . . .
N8A N -0.0193(4) -0.0527(2) 0.7330(3) 0.0436(10) Uani 1 1 d . . .
N9A N 0.0666(4) -0.0439(2) 0.8068(3) 0.0430(10) Uani 1 1 d . . .
H9A H 0.0984 -0.0889 0.8607 0.052 Uiso 1 1 d R . .
N10A N 0.0751(3) 0.0617(2) 0.7316(2) 0.0363(9) Uani 1 1 d . . .
C11A C 0.1234(4) 0.0240(3) 0.8048(3) 0.0367(11) Uani 1 1 d . . .
C12A C 0.2269(4) 0.0525(3) 0.8693(3) 0.0402(12) Uani 1 1 d . . .
C13A C 0.3030(5) 0.1094(3) 0.8393(3) 0.0490(14) Uani 1 1 d . . .
H13A H 0.2848 0.1283 0.7815 0.059 Uiso 1 1 calc R . .
C14A C 0.4053(5) 0.1378(3) 0.8951(4) 0.0568(15) Uani 1 1 d . . .
C15A C 0.4330(6) 0.1078(3) 0.9796(4) 0.0659(17) Uani 1 1 d . . .
H15A H 0.5037 0.1251 1.0162 0.079 Uiso 1 1 calc R . .
C16A C 0.3586(5) 0.0528(3) 1.0112(3) 0.0602(16) Uani 1 1 d . . .
H16A H 0.3777 0.0345 1.0691 0.072 Uiso 1 1 calc R . .
C17A C 0.2548(5) 0.0246(3) 0.9564(3) 0.0456(13) Uani 1 1 d . . .
O18A O 0.4836(4) 0.1938(3) 0.8721(3) 0.0957(16) Uani 1 1 d . . .
C19A C 0.4408(7) 0.2395(4) 0.8020(5) 0.103(2) Uani 1 1 d . . .
H19A H 0.4950 0.2828 0.8016 0.154 Uiso 1 1 calc R . .
H19B H 0.3564 0.2559 0.8083 0.154 Uiso 1 1 calc R . .
H19C H 0.4407 0.2122 0.7470 0.154 Uiso 1 1 calc R . .
O20A O 0.1727(4) -0.0279(2) 0.9826(2) 0.0622(11) Uani 1 1 d . . .
C21A C 0.1944(7) -0.0569(4) 1.0722(4) 0.086(2) Uani 1 1 d . . .
H21A H 0.2734 -0.0836 1.0802 0.129 Uiso 1 1 calc R . .
H21B H 0.1272 -0.0908 1.0822 0.129 Uiso 1 1 calc R . .
H21C H 0.1971 -0.0158 1.1140 0.129 Uiso 1 1 calc R . .
N1B N 0.0313(4) -0.1768(2) 0.9166(3) 0.0476(11) Uani 1 1 d . . .
C2B C -0.0781(5) -0.1718(3) 0.9501(4) 0.0619(16) Uani 1 1 d . . .
H2B H -0.1340 -0.1338 0.9285 0.074 Uiso 1 1 calc R . .
C3B C -0.1135(5) -0.2191(3) 1.0145(4) 0.0651(17) Uani 1 1 d . . .
H3B H -0.1911 -0.2131 1.0360 0.078 Uiso 1 1 calc R . .
C4B C -0.0326(5) -0.2755(3) 1.0465(4) 0.0622(16) Uani 1 1 d . . .
H4B H -0.0540 -0.3087 1.0901 0.075 Uiso 1 1 calc R . .
C5B C 0.0812(5) -0.2819(3) 1.0130(3) 0.0490(13) Uani 1 1 d . . .
H5B H 0.1381 -0.3196 1.0339 0.059 Uiso 1 1 calc R . .
C6B C 0.1101(4) -0.2320(2) 0.9482(3) 0.0362(11) Uani 1 1 d . . .
C7B C 0.2305(4) -0.2365(3) 0.9099(3) 0.0345(11) Uani 1 1 d . . .
N8B N 0.3011(4) -0.2981(2) 0.9172(3) 0.0491(11) Uani 1 1 d . . .
N9B N 0.3999(4) -0.2781(2) 0.8737(3) 0.0441(10) Uani 1 1 d . . .
H9B H 0.4705 -0.3206 0.8608 0.053 Uiso 1 1 d R . .
N10B N 0.2772(3) -0.1791(2) 0.8641(2) 0.0341(9) Uani 1 1 d . . .
C11B C 0.3853(4) -0.2072(2) 0.8418(3) 0.0344(11) Uani 1 1 d . . .
C12B C 0.4734(4) -0.1633(2) 0.7949(3) 0.0344(11) Uani 1 1 d . . .
C13B C 0.4367(4) -0.0915(3) 0.7659(3) 0.0393(12) Uani 1 1 d . . .
H13B H 0.3575 -0.0736 0.7757 0.047 Uiso 1 1 calc R . .
C14B C 0.5154(5) -0.0459(3) 0.7225(3) 0.0411(12) Uani 1 1 d . . .
C15B C 0.6342(5) -0.0714(3) 0.7103(3) 0.0534(14) Uani 1 1 d . . .
H15B H 0.6886 -0.0407 0.6826 0.064 Uiso 1 1 calc R . .
C16B C 0.6719(5) -0.1426(3) 0.7393(4) 0.0557(15) Uani 1 1 d . . .
H16B H 0.7528 -0.1593 0.7322 0.067 Uiso 1 1 calc R . .
C17B C 0.5915(5) -0.1897(3) 0.7788(3) 0.0470(13) Uani 1 1 d . . .
O18B O 0.4652(4) 0.0226(2) 0.6935(3) 0.0657(11) Uani 1 1 d . . .
C19B C 0.5334(6) 0.0671(4) 0.6411(5) 0.103(3) Uani 1 1 d . . .
H19D H 0.4862 0.1120 0.6236 0.155 Uiso 1 1 calc R . .
H19E H 0.5488 0.0394 0.5887 0.155 Uiso 1 1 calc R . .
H19F H 0.6125 0.0808 0.6746 0.155 Uiso 1 1 calc R . .
O20B O 0.6216(4) -0.2613(2) 0.8068(3) 0.0786(13) Uani 1 1 d . . .
C21B C 0.7210(6) -0.2988(4) 0.7715(5) 0.101(3) Uani 1 1 d . . .
H21D H 0.8004 -0.2785 0.7979 0.152 Uiso 1 1 calc R . .
H21E H 0.7128 -0.2916 0.7078 0.152 Uiso 1 1 calc R . .
H21F H 0.7176 -0.3518 0.7846 0.152 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'
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'
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
_geom_angle_publ_flag
C2A N1A C6A 116.8(4) . . ?
N1A C2A C3A 123.8(5) . . ?
C4A C3A C2A 118.7(5) . . ?
C3A C4A C5A 119.1(5) . . ?
C4A C5A C6A 119.0(5) . . ?
N1A C6A C5A 122.6(4) . . ?
N1A C6A C7A 115.7(4) . . ?
C5A C6A C7A 121.7(4) . . ?
N8A C7A N10A 115.2(4) . . ?
N8A C7A C6A 122.9(4) . . ?
N10A C7A C6A 121.9(4) . . ?
C7A N8A N9A 102.4(4) . . ?
C11A N9A N8A 110.1(4) . . ?
C11A N10A C7A 102.8(4) . . ?
N10A C11A N9A 109.5(4) . . ?
N10A C11A C12A 123.9(4) . . ?
N9A C11A C12A 126.6(4) . . ?
C17A C12A C13A 119.3(5) . . ?
C17A C12A C11A 123.8(5) . . ?
C13A C12A C11A 116.8(4) . . ?
C14A C13A C12A 120.5(5) . . ?
O18A C14A C15A 116.3(5) . . ?
O18A C14A C13A 124.6(5) . . ?
C15A C14A C13A 119.0(6) . . ?
C16A C15A C14A 121.6(5) . . ?
C15A C16A C17A 120.0(5) . . ?
O20A C17A C16A 124.3(5) . . ?
O20A C17A C12A 116.1(4) . . ?
C16A C17A C12A 119.6(5) . . ?
C19A O18A C14A 117.9(5) . . ?
C17A O20A C21A 118.6(4) . . ?
C2B N1B C6B 117.1(4) . . ?
N1B C2B C3B 124.0(5) . . ?
C4B C3B C2B 118.6(5) . . ?
C3B C4B C5B 118.6(5) . . ?
C4B C5B C6B 119.3(5) . . ?
N1B C6B C5B 122.3(4) . . ?
N1B C6B C7B 116.1(4) . . ?
C5B C6B C7B 121.5(4) . . ?
N8B C7B N10B 114.7(4) . . ?
N8B C7B C6B 121.9(4) . . ?
N10B C7B C6B 123.4(4) . . ?
C7B N8B N9B 102.4(4) . . ?
C11B N9B N8B 110.7(4) . . ?
C11B N10B C7B 103.4(4) . . ?
N10B C11B N9B 108.9(4) . . ?
N10B C11B C12B 123.2(4) . . ?
N9B C11B C12B 127.8(4) . . ?
C13B C12B C17B 118.7(4) . . ?
C13B C12B C11B 117.8(4) . . ?
C17B C12B C11B 123.6(4) . . ?
C12B C13B C14B 121.3(4) . . ?
O18B C14B C15B 125.1(4) . . ?
O18B C14B C13B 115.4(4) . . ?
C15B C14B C13B 119.5(5) . . ?
C16B C15B C14B 119.6(5) . . ?
C15B C16B C17B 121.0(5) . . ?
O20B C17B C16B 124.0(5) . . ?
O20B C17B C12B 116.3(4) . . ?
C16B C17B C12B 119.7(5) . . ?
C14B O18B C19B 118.2(4) . . ?
C17B O20B C21B 118.8(4) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
N1A C2A 1.344(6) . ?
N1A C6A 1.345(5) . ?
C2A C3A 1.378(7) . ?
C3A C4A 1.370(7) . ?
C4A C5A 1.378(6) . ?
C5A C6A 1.391(6) . ?
C6A C7A 1.470(6) . ?
C7A N8A 1.319(5) . ?
C7A N10A 1.359(5) . ?
N8A N9A 1.360(5) . ?
N9A C11A 1.347(5) . ?
N10A C11A 1.337(5) . ?
C11A C12A 1.468(6) . ?
C12A C17A 1.398(6) . ?
C12A C13A 1.402(6) . ?
C13A C14A 1.387(7) . ?
C14A O18A 1.367(6) . ?
C14A C15A 1.377(7) . ?
C15A C16A 1.375(7) . ?
C16A C17A 1.390(7) . ?
C17A O20A 1.367(6) . ?
O18A C19A 1.364(7) . ?
O20A C21A 1.435(6) . ?
N1B C2B 1.329(6) . ?
N1B C6B 1.337(6) . ?
C2B C3B 1.368(7) . ?
C3B C4B 1.368(7) . ?
C4B C5B 1.373(7) . ?
C5B C6B 1.379(6) . ?
C6B C7B 1.472(6) . ?
C7B N8B 1.321(5) . ?
C7B N10B 1.356(5) . ?
N8B N9B 1.353(5) . ?
N9B C11B 1.345(5) . ?
N10B C11B 1.335(5) . ?
C11B C12B 1.464(6) . ?
C12B C13B 1.383(6) . ?
C12B C17B 1.392(6) . ?
C13B C14B 1.383(6) . ?
C14B O18B 1.375(6) . ?
C14B C15B 1.378(7) . ?
C15B C16B 1.378(7) . ?
C16B C17B 1.380(7) . ?
C17B O20B 1.362(6) . ?
O18B C19B 1.382(6) . ?
O20B C21B 1.408(6) . ?
