#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:03:05 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180057 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/03/7050300.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_7050300
loop_
_publ_author_name
'Das, Anindya'
'Peng, Shie-Ming'
'Lee, Gene-Hsiang'
'Bhattacharya, Samaresh'
_publ_section_title
;
 Synthesis, structure and electrochemical properties of a group of
 ruthenium(iii) complexes of N-(aryl)picolinamide
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              712
_journal_paper_doi               10.1039/b317018g
_journal_volume                  28
_journal_year                    2004
_chemical_formula_sum            'C39 H33 N6 O6 Ru'
_chemical_formula_weight         782.78
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                117.086(1)
_cell_angle_beta                 95.729(1)
_cell_angle_gamma                103.286(1)
_cell_formula_units_Z            2
_cell_length_a                   10.5172(5)
_cell_length_b                   13.5574(6)
_cell_length_c                   14.6025(7)
_cell_measurement_reflns_used    8129
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      27.31
_cell_measurement_theta_min      2.25
_cell_volume                     1753.19(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'BRUKER SMART ApexCCD area detector'
_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  0.0269
_diffrn_reflns_av_sigmaI/netI    0.0329
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23191
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.504
_exptl_absorpt_correction_T_max  0.8432
_exptl_absorpt_correction_T_min  0.8048
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            dark-red
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             802
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.779
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         8042
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0323
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0446P)²+0.3203P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0820
_refine_ls_wR_factor_ref         0.0844
_reflns_number_gt                7256
_reflns_number_total             8042
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b317081g.txt
_cod_data_source_block           ic9994
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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      P-1
_cod_database_code               7050300
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Ru Ru 0.637459(14) 0.676614(12) 0.820617(11) 0.02671(6) Uani 1 1 d . . .
O1 O 0.43750(19) 0.42356(16) 0.87713(16) 0.0610(5) Uani 1 1 d . . .
O2 O 0.8866(2) 0.21558(17) 0.72978(17) 0.0712(6) Uani 1 1 d . . .
O3 O 1.02920(15) 0.83868(16) 0.99119(12) 0.0515(4) Uani 1 1 d . . .
O4 O 0.7378(2) 1.02735(17) 1.35878(14) 0.0653(5) Uani 1 1 d . . .
O5 O 0.33562(17) 0.65012(15) 0.59392(15) 0.0552(5) Uani 1 1 d . . .
O6 O 0.1144(2) 0.15521(16) 0.52783(17) 0.0689(6) Uani 1 1 d . . .
N1 N 0.48819(16) 0.70089(15) 0.90073(13) 0.0333(4) Uani 1 1 d . . .
N2 N 0.60064(17) 0.53683(14) 0.83952(14) 0.0330(4) Uani 1 1 d . . .
N3 N 0.79214(16) 0.64884(14) 0.74631(13) 0.0307(3) Uani 1 1 d . . .
N4 N 0.79664(16) 0.77760(14) 0.94615(12) 0.0299(3) Uani 1 1 d . . .
N5 N 0.64562(16) 0.81163(14) 0.78485(13) 0.0304(3) Uani 1 1 d . . .
N6 N 0.47680(16) 0.59993(14) 0.68505(13) 0.0322(4) Uani 1 1 d . . .
C1 C 0.4411(2) 0.7924(2) 0.93512(18) 0.0445(5) Uani 1 1 d . . .
H1A H 0.4827 0.8559 0.9277 0.053 Uiso 1 1 calc R . .
C2 C 0.3331(3) 0.7949(3) 0.9810(2) 0.0586(7) Uani 1 1 d . . .
H2A H 0.3010 0.8586 1.0031 0.070 Uiso 1 1 calc R . .
C3 C 0.2728(3) 0.7017(3) 0.9940(2) 0.0651(8) Uani 1 1 d . . .
H3A H 0.1999 0.7020 1.0252 0.078 Uiso 1 1 calc R . .
C4 C 0.3218(3) 0.6084(3) 0.9603(2) 0.0552(6) Uani 1 1 d . . .
H4A H 0.2834 0.5454 0.9692 0.066 Uiso 1 1 calc R . .
C5 C 0.4292(2) 0.6099(2) 0.91282(17) 0.0387(5) Uani 1 1 d . . .
C6 C 0.4878(2) 0.5119(2) 0.87374(18) 0.0401(5) Uani 1 1 d . . .
C7 C 0.6751(2) 0.45535(18) 0.81179(17) 0.0355(4) Uani 1 1 d . . .
C8 C 0.6174(3) 0.3401(2) 0.7333(2) 0.0472(6) Uani 1 1 d . . .
H8A H 0.5278 0.3141 0.6978 0.057 Uiso 1 1 calc R . .
C9 C 0.6913(3) 0.2636(2) 0.7072(2) 0.0540(6) Uani 1 1 d . . .
H9A H 0.6518 0.1869 0.6532 0.065 Uiso 1 1 calc R . .
C10 C 0.8241(3) 0.2999(2) 0.7608(2) 0.0487(6) Uani 1 1 d . . .
C11 C 0.8831(2) 0.4142(2) 0.8392(2) 0.0486(6) Uani 1 1 d . . .
H11A H 0.9724 0.4398 0.8752 0.058 Uiso 1 1 calc R . .
C12 C 0.8073(2) 0.4913(2) 0.86415(19) 0.0428(5) Uani 1 1 d . . .
H12A H 0.8470 0.5684 0.9172 0.051 Uiso 1 1 calc R . .
C13 C 1.0136(3) 0.2410(3) 0.7921(3) 0.0672(8) Uani 1 1 d . . .
H13A H 1.0455 0.1748 0.7614 0.101 Uiso 1 1 calc R . .
H13B H 1.0059 0.2588 0.8624 0.101 Uiso 1 1 calc R . .
H13C H 1.0758 0.3069 0.7947 0.101 Uiso 1 1 calc R . .
C14 C 0.7824(2) 0.5823(2) 0.64287(17) 0.0407(5) Uani 1 1 d . . .
H14A H 0.6975 0.5413 0.5975 0.049 Uiso 1 1 calc R . .
C15 C 0.8938(2) 0.5725(2) 0.60125(19) 0.0497(6) Uani 1 1 d . . .
H15A H 0.8838 0.5255 0.5290 0.060 Uiso 1 1 calc R . .
C16 C 1.0201(2) 0.6329(2) 0.66786(19) 0.0489(6) Uani 1 1 d . . .
H16A H 1.0967 0.6274 0.6416 0.059 Uiso 1 1 calc R . .
C17 C 1.0301(2) 0.7020(2) 0.77500(18) 0.0425(5) Uani 1 1 d . . .
H17A H 1.1141 0.7436 0.8218 0.051 Uiso 1 1 calc R . .
C18 C 0.91537(19) 0.70858(17) 0.81171(16) 0.0317(4) Uani 1 1 d . . .
C19 C 0.9194(2) 0.78226(17) 0.92626(16) 0.0335(4) Uani 1 1 d . . .
C20 C 0.7866(2) 0.84465(17) 1.05298(16) 0.0329(4) Uani 1 1 d . . .
C21 C 0.8450(3) 0.96467(19) 1.11072(18) 0.0460(5) Uani 1 1 d . . .
H21A H 0.8938 1.0033 1.0805 0.055 Uiso 1 1 calc R . .
C22 C 0.8312(3) 1.0276(2) 1.2132(2) 0.0551(6) Uani 1 1 d . . .
H22A H 0.8722 1.1079 1.2517 0.066 Uiso 1 1 calc R . .
C23 C 0.7572(3) 0.9719(2) 1.25827(18) 0.0472(6) Uani 1 1 d . . .
C24 C 0.6989(2) 0.8530(2) 1.20135(18) 0.0456(5) Uani 1 1 d . . .
H24A H 0.6489 0.8148 1.2313 0.055 Uiso 1 1 calc R . .
C25 C 0.7142(2) 0.78990(19) 1.09987(17) 0.0378(5) Uani 1 1 d . . .
H25A H 0.6751 0.7094 1.0626 0.045 Uiso 1 1 calc R . .
C26 C 0.8139(4) 1.1473(3) 1.4255(2) 0.0789(10) Uani 1 1 d . . .
H26A H 0.7910 1.1756 1.4930 0.118 Uiso 1 1 calc R . .
H26B H 0.7937 1.1916 1.3933 0.118 Uiso 1 1 calc R . .
H26C H 0.9081 1.1553 1.4351 0.118 Uiso 1 1 calc R . .
C27 C 0.7435(2) 0.91471(18) 0.82889(17) 0.0378(5) Uani 1 1 d . . .
H27A H 0.8175 0.9295 0.8792 0.045 Uiso 1 1 calc R . .
C28 C 0.7379(3) 0.99888(19) 0.80210(19) 0.0475(6) Uani 1 1 d . . .
H28A H 0.8085 1.0682 0.8323 0.057 Uiso 1 1 calc R . .
C29 C 0.6279(3) 0.9801(2) 0.7308(2) 0.0583(7) Uani 1 1 d . . .
H29A H 0.6208 1.0373 0.7139 0.070 Uiso 1 1 calc R . .
C30 C 0.5271(3) 0.8738(2) 0.6841(2) 0.0512(6) Uani 1 1 d . . .
H30A H 0.4514 0.8585 0.6351 0.061 Uiso 1 1 calc R . .
C31 C 0.5404(2) 0.79144(18) 0.71115(17) 0.0357(4) Uani 1 1 d . . .
C32 C 0.4384(2) 0.67163(18) 0.65776(17) 0.0367(5) Uani 1 1 d . . .
C33 C 0.3826(2) 0.48529(18) 0.64052(16) 0.0345(4) Uani 1 1 d . . .
C34 C 0.2602(2) 0.4691(2) 0.66871(18) 0.0425(5) Uani 1 1 d . . .
H34A H 0.2376 0.5334 0.7153 0.051 Uiso 1 1 calc R . .
C35 C 0.1716(2) 0.3582(2) 0.6280(2) 0.0502(6) Uani 1 1 d . . .
H35A H 0.0892 0.3484 0.6462 0.060 Uiso 1 1 calc R . .
C36 C 0.2049(2) 0.2617(2) 0.56018(19) 0.0487(6) Uani 1 1 d . . .
C37 C 0.3246(3) 0.2771(2) 0.5297(2) 0.0520(6) Uani 1 1 d . . .
H37A H 0.3466 0.2129 0.4822 0.062 Uiso 1 1 calc R . .
C38 C 0.4124(2) 0.38905(19) 0.57015(19) 0.0439(5) Uani 1 1 d . . .
H38A H 0.4929 0.3990 0.5492 0.053 Uiso 1 1 calc R . .
C39 C 0.1427(4) 0.0545(3) 0.4540(3) 0.0943(13) Uani 1 1 d . . .
H39A H 0.0722 -0.0141 0.4382 0.141 Uiso 1 1 calc R . .
H39B H 0.2267 0.0520 0.4838 0.141 Uiso 1 1 calc R . .
H39C H 0.1483 0.0577 0.3901 0.141 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'
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
_geom_angle_publ_flag
N2 Ru N4 96.43(7) . . ?
N2 Ru N1 80.00(7) . . ?
N4 Ru N1 98.03(7) . . ?
N2 Ru N3 97.24(7) . . ?
N4 Ru N3 79.94(7) . . ?
N1 Ru N3 176.41(6) . . ?
N2 Ru N5 170.94(6) . . ?
N4 Ru N5 92.28(6) . . ?
N1 Ru N5 96.36(7) . . ?
N3 Ru N5 86.70(6) . . ?
N2 Ru N6 94.85(7) . . ?
N4 Ru N6 168.72(6) . . ?
N1 Ru N6 83.60(7) . . ?
N3 Ru N6 98.98(6) . . ?
N5 Ru N6 76.43(6) . . ?
C10 O2 C13 118.3(2) . . ?
C23 O4 C26 117.7(2) . . ?
C36 O6 C39 117.7(2) . . ?
C5 N1 C1 119.03(19) . . ?
C5 N1 Ru 113.74(14) . . ?
C1 N1 Ru 127.12(16) . . ?
C6 N2 C7 117.33(17) . . ?
C6 N2 Ru 116.57(14) . . ?
C7 N2 Ru 125.86(13) . . ?
C14 N3 C18 118.61(17) . . ?
C14 N3 Ru 127.37(14) . . ?
C18 N3 Ru 113.99(13) . . ?
C19 N4 C20 118.80(16) . . ?
C19 N4 Ru 116.79(13) . . ?
C20 N4 Ru 124.40(13) . . ?
C31 N5 C27 117.84(18) . . ?
C31 N5 Ru 115.49(13) . . ?
C27 N5 Ru 126.66(14) . . ?
C32 N6 C33 115.90(17) . . ?
C32 N6 Ru 117.03(13) . . ?
C33 N6 Ru 124.40(13) . . ?
N1 C1 C2 121.8(2) . . ?
C1 C2 C3 119.2(3) . . ?
C4 C3 C2 119.3(2) . . ?
C3 C4 C5 118.9(2) . . ?
N1 C5 C4 121.8(2) . . ?
N1 C5 C6 116.04(18) . . ?
C4 C5 C6 122.2(2) . . ?
O1 C6 N2 127.1(2) . . ?
O1 C6 C5 120.8(2) . . ?
N2 C6 C5 112.11(18) . . ?
C12 C7 C8 118.5(2) . . ?
C12 C7 N2 119.73(19) . . ?
C8 C7 N2 121.7(2) . . ?
C9 C8 C7 120.7(2) . . ?
C8 C9 C10 120.5(2) . . ?
O2 C10 C11 125.1(2) . . ?
O2 C10 C9 115.4(2) . . ?
C11 C10 C9 119.5(2) . . ?
C10 C11 C12 119.3(2) . . ?
C7 C12 C11 121.3(2) . . ?
N3 C14 C15 122.4(2) . . ?
C14 C15 C16 119.3(2) . . ?
C15 C16 C17 118.4(2) . . ?
C18 C17 C16 119.7(2) . . ?
N3 C18 C17 121.72(19) . . ?
N3 C18 C19 116.01(17) . . ?
C17 C18 C19 122.27(18) . . ?
O3 C19 N4 127.13(19) . . ?
O3 C19 C18 119.62(18) . . ?
N4 C19 C18 113.25(16) . . ?
C25 C20 C21 118.3(2) . . ?
C25 C20 N4 119.82(18) . . ?
C21 C20 N4 121.82(18) . . ?
C20 C21 C22 120.6(2) . . ?
C23 C22 C21 120.3(2) . . ?
O4 C23 C24 116.5(2) . . ?
O4 C23 C22 124.2(2) . . ?
C24 C23 C22 119.3(2) . . ?
C23 C24 C25 120.5(2) . . ?
C20 C25 C24 120.9(2) . . ?
N5 C27 C28 122.3(2) . . ?
C29 C28 C27 119.6(2) . . ?
C28 C29 C30 118.5(2) . . ?
C31 C30 C29 119.2(2) . . ?
N5 C31 C30 122.3(2) . . ?
N5 C31 C32 116.17(18) . . ?
C30 C31 C32 121.5(2) . . ?
O5 C32 N6 128.3(2) . . ?
O5 C32 C31 119.12(19) . . ?
N6 C32 C31 112.56(17) . . ?
C38 C33 C34 118.6(2) . . ?
C38 C33 N6 120.63(19) . . ?
C34 C33 N6 120.78(19) . . ?
C35 C34 C33 120.5(2) . . ?
C36 C35 C34 120.4(2) . . ?
O6 C36 C37 124.0(2) . . ?
O6 C36 C35 116.5(2) . . ?
C37 C36 C35 119.5(2) . . ?
C36 C37 C38 119.7(2) . . ?
C33 C38 C37 121.3(2) . . ?
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
Ru N2 1.9945(17) . ?
Ru N4 2.0214(16) . ?
Ru N1 2.0481(17) . ?
Ru N3 2.0561(16) . ?
Ru N5 2.1067(16) . ?
Ru N6 2.1226(16) . ?
O1 C6 1.219(3) . ?
O2 C10 1.370(3) . ?
O2 C13 1.410(3) . ?
O3 C19 1.238(2) . ?
O4 C23 1.373(3) . ?
O4 C26 1.427(4) . ?
O5 C32 1.236(3) . ?
O6 C36 1.368(3) . ?
O6 C39 1.423(4) . ?
N1 C5 1.344(3) . ?
N1 C1 1.342(3) . ?
N2 C6 1.364(3) . ?
N2 C7 1.432(3) . ?
N3 C14 1.339(3) . ?
N3 C18 1.347(3) . ?
N4 C19 1.345(3) . ?
N4 C20 1.434(2) . ?
N5 C31 1.346(3) . ?
N5 C27 1.347(3) . ?
N6 C32 1.330(3) . ?
N6 C33 1.436(2) . ?
C1 C2 1.375(3) . ?
C2 C3 1.382(4) . ?
C3 C4 1.375(4) . ?
C4 C5 1.383(3) . ?
C5 C6 1.493(3) . ?
C7 C12 1.375(3) . ?
C7 C8 1.385(3) . ?
C8 C9 1.376(3) . ?
C9 C10 1.385(4) . ?
C10 C11 1.378(3) . ?
C11 C12 1.398(3) . ?
C14 C15 1.378(3) . ?
C15 C16 1.377(3) . ?
C16 C17 1.387(3) . ?
C17 C18 1.374(3) . ?
C18 C19 1.497(3) . ?
C20 C25 1.381(3) . ?
C20 C21 1.387(3) . ?
C21 C22 1.388(3) . ?
C22 C23 1.377(4) . ?
C23 C24 1.374(3) . ?
C24 C25 1.382(3) . ?
C27 C28 1.375(3) . ?
C28 C29 1.368(4) . ?
C29 C30 1.387(3) . ?
C30 C31 1.373(3) . ?
C31 C32 1.509(3) . ?
C33 C38 1.374(3) . ?
C33 C34 1.391(3) . ?
C34 C35 1.384(3) . ?
C35 C36 1.383(4) . ?
C36 C37 1.380(4) . ?
C37 C38 1.391(3) . ?
